Project name: Leu

Chain sequence(s)	A: MGSSHHHHHHSQDPTSLAYVDALCALDHPYRADSACDQLFDAAMRELTRYHCEHTPGYHQWLRANGLDDQTLEKMNDWSRLPPIFANYFKHQLLLSTTGQDALELTSSGTTGQKSRMRYDTRSIQAAQNMVERIFEYYGWNTPQQPCNYLLLSYEPAGAITLGTAYTDQYLCKYAPVNQACYALRHNGKGNEFDPFGVIRALQEFAVQGLPVRMLGFPAFLWFALERMQEMGLPPIQLHPESLVFLGGGWKTHADKAIPRSLLYQRLGEQLGIPDERCRDGYGSVEHPVPYVECRHHHFHVPTYARAYIRDTANMAVQPYGKPGFLHLTSPYITSSPAHSIVVSDLAVLHSAVECGCGLATDWFELLGRAGTSKSRSCAIAASELIKES; C: MYLVNGKIISDLEPDAVLAELKSSLADTLAYPPSVQQVLDCAGRFADSLETIASELALDTATIAALRGFCRRDLLEAKLRHELGEQPFSLRRFDYTQPRFEAWQPLGLVVHITPANAPLLPFMAVLESLLVGNVNWLRPSSSDHGLNAQLLVEFLRHDLSGKLAPYVSVLPLPSDQLSTLLECADAVSAWGSNTALTAIRSQLRPGCRWIDWGHRISFTYLDPESAGNTDYDALADDVCRFDQQACSSPQCLLVDSTDENVLREVASAVASALARRAPVWPALQPDIQEAAEISSQMAFLQLDHTFAGLTGSFEEGDGWRVAWVQRQELAPSPLYRTLQIRPAPRARLVEILLPWRPYLQSCALIAETNELPMLSRQLLAAGVSRVCQAGAMHDGYEGEPHDGVYALTRLARRVSVSLKAEQLPGHVTLDKLAVNPPELAGVPVMDKEKFQQNGVTSKAQVFFRSGGSSGTPKLAGFSHRDYHSQMQAAADGLFSAGLDPAQDRVMNLLYGSNLYGGLLSFFTILDKLSVPHYPMGGPINDDFSQIRHFIVTQRVNTLIGMPSTIYQLFEREGAALRAYGGVRKIFAGGEHISEERRQFLSSFGIQVIRSAIYGSVDAGPLGHACTCCHDGEFHLLSDIQWLEILALDSDQPIQPGETGRLVFTPLAREGQVIQRYDLGDLGHWLPGLCACGLPAPRFRLVGRHGTLIRVGSIFVNPTELSAGLAFPVQWLIGNHAGGGEYIHVLAEGDVNQVRGHLMQHKMLNQVVSGGMLQLEIIPTPAGQFRRHPQSGKTPLVLDSRT; B: MGSSHHHHHHSQDPTSLAYVDALCALDHPYRADSACDQLFDAAMRELTRYHCEHTPGYHQWLRANGLDDQTLEKMNDWSRLPPIFANYFKHQLLLSTTGQDALELTSSGTTGQKSRMRYDTRSIQAAQNMVERIFEYYGWNTPQQPCNYLLLSYEPAGAITLGTAYTDQYLCKYAPVNQACYALRHNGKGNEFDPFGVIRALQEFAVQGLPVRMLGFPAFLWFALERMQEMGLPPIQLHPESLVFLGGGWKTHADKAIPRSLLYQRLGEQLGIPDERCRDGYGSVEHPVPYVECRHHHFHVPTYARAYIRDTANMAVQPYGKPGFLHLTSPYITSSPAHSIVVSDLAVLHSAVECGCGLATDWFELLGRAGTSKSRSCAIAASELIKES; D: MYLVNGKIISDLEPDAVLAELKSSLADTLAYPPSVQQVLDCAGRFADSLETIASELALDTATIAALRGFCRRDLLEAKLRHELGEQPFSLRRFDYTQPRFEAWQPLGLVVHITPANAPLLPFMAVLESLLVGNVNWLRPSSSDHGLNAQLLVEFLRHDLSGKLAPYVSVLPLPSDQLSTLLECADAVSAWGSNTALTAIRSQLRPGCRWIDWGHRISFTYLDPESAGNTDYDALADDVCRFDQQACSSPQCLLVDSTDENVLREVASAVASALARRAPVWPALQPDIQEAAEISSQMAFLQLDHTFAGLTGSFEEGDGWRVAWVQRQELAPSPLYRTLQIRPAPRARLVEILLPWRPYLQSCALIAETNELPMLSRQLLAAGVSRVCQAGAMHDGYEGEPHDGVYALTRLARRVSVSLKAEQLPGHVTLDKLAVNPPELAGVPVMDKEKFQQNGVTSKAQVFFRSGGSSGTPKLAGFSHRDYHSQMQAAADGLFSAGLDPAQDRVMNLLYGSNLYGGLLSFFTILDKLSVPHYPMGGPINDDFSQIRHFIVTQRVNTLIGMPSTIYQLFEREGAALRAYGGVRKIFAGGEHISEERRQFLSSFGIQVIRSAIYGSVDAGPLGHACTCCHDGEFHLLSDIQWLEILALDSDQPIQPGETGRLVFTPLAREGQVIQRYDLGDLGHWLPGLCACGLPAPRFRLVGRHGTLIRVGSIFVNPTELSAGLAFPVQWLIGNHAGGGEYIHVLAEGDVNQVRGHLMQHKMLNQVVSGGMLQLEIIPTPAGQFRRHPQSGKTPLVLDSRT
Selected Chain(s)	A,B,C,D
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                                        (00:00:04)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:42:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:43:59)

• Minimal score value: -4.2138
• Maximal score value: 1.477
• Average score: -0.6547
• Total score value: -1558.2627

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	0.7447
2	G	A	-0.2460
3	S	A	-0.6995
4	S	A	-1.2116
5	H	A	-2.1210
6	H	A	-2.4802
7	H	A	-2.6958
8	H	A	-2.7189
9	H	A	-2.6176
10	H	A	-2.6329
11	S	A	-2.2418
12	Q	A	-2.7012
13	D	A	-2.7402
14	P	A	-1.9353
15	T	A	-0.9709
16	S	A	-0.9199
17	L	A	0.0000
18	A	A	-0.1827
19	Y	A	0.6783
20	V	A	0.0000
21	D	A	-0.7977
22	A	A	0.0370
23	L	A	0.0000
24	C	A	-0.5974
25	A	A	-0.6235
26	L	A	-1.0189
27	D	A	-2.2060
28	H	A	-1.4150
29	P	A	0.0000
30	Y	A	0.0000
31	R	A	-1.0509
32	A	A	-0.8710
33	D	A	-1.3909
34	S	A	-1.2876
35	A	A	-1.0446
36	C	A	0.0000
37	D	A	-2.1329
38	Q	A	-1.8782
39	L	A	-0.4900
40	F	A	0.0000
41	D	A	-1.7382
42	A	A	-0.9211
43	A	A	0.0000
44	M	A	0.0000
45	R	A	-1.5633
46	E	A	-0.8713
47	L	A	0.0000
48	T	A	0.0000
49	R	A	-2.4881
50	Y	A	-1.4384
51	H	A	0.0000
52	C	A	-1.9130
53	E	A	-2.3967
54	H	A	-1.4083
55	T	A	0.0000
56	P	A	-0.8776
57	G	A	-1.0504
58	Y	A	0.0000
59	H	A	-2.3447
60	Q	A	-2.1859
61	W	A	0.0000
62	L	A	0.0000
63	R	A	-3.1090
64	A	A	-1.8218
65	N	A	-1.8880
66	G	A	-1.9052
67	L	A	0.0000
68	D	A	-2.8867
69	D	A	-3.4117
70	Q	A	-3.0661
71	T	A	-2.5781
72	L	A	0.0000
73	E	A	-3.9342
74	K	A	-3.5052
75	M	A	0.0000
76	N	A	-3.1484
77	D	A	-2.4906
78	W	A	0.0000
79	S	A	0.0000
80	R	A	-2.2582
81	L	A	0.0000
82	P	A	0.0000
83	P	A	-0.3574
84	I	A	0.0000
85	F	A	0.0000
86	A	A	0.0000
87	N	A	-1.2168
88	Y	A	0.0000
89	F	A	0.0000
90	K	A	-1.9084
91	H	A	-1.7031
92	Q	A	-0.7338
93	L	A	-0.1833
94	L	A	0.0000
95	L	A	-0.3079
96	S	A	0.0000
97	T	A	-0.9264
98	T	A	-0.9949
99	G	A	0.0000
100	Q	A	-2.0191
101	D	A	-2.3614
102	A	A	-1.1848
103	L	A	-0.1995
104	E	A	-0.7242
105	L	A	0.0000
106	T	A	0.0000
107	S	A	-0.7957
108	S	A	-0.3829
109	G	A	-0.8992
110	T	A	-0.6034
111	T	A	-0.8990
112	G	A	-1.3344
113	Q	A	-2.1549
114	K	A	-2.0588
115	S	A	0.0000
116	R	A	-1.7524
117	M	A	0.0000
118	R	A	-0.9425
119	Y	A	0.0000
120	D	A	-0.9957
121	T	A	-0.6393
122	R	A	-1.1892
123	S	A	0.0000
124	I	A	-0.6673
125	Q	A	-1.4842
126	A	A	0.0000
127	A	A	-0.6258
128	Q	A	-0.9032
129	N	A	-1.2104
130	M	A	0.0000
131	V	A	-0.6399
132	E	A	-1.5644
133	R	A	-1.6187
134	I	A	0.0000
135	F	A	0.0000
136	E	A	-2.1691
137	Y	A	-0.7045
138	Y	A	-0.6292
139	G	A	-0.9678
140	W	A	0.0000
141	N	A	-1.6305
142	T	A	-1.4010
143	P	A	-1.2349
144	Q	A	-1.5943
145	Q	A	-0.9834
146	P	A	-0.5246
147	C	A	0.0000
148	N	A	0.0000
149	Y	A	0.0000
150	L	A	0.0000
151	L	A	0.0000
152	L	A	0.0000
153	S	A	0.0000
154	Y	A	-0.1196
155	E	A	-0.7702
156	P	A	-0.3644
157	A	A	-0.5937
158	G	A	-0.3841
159	A	A	0.1117
160	I	A	0.4367
161	T	A	0.2110
162	L	A	0.2453
163	G	A	0.0588
164	T	A	0.0383
165	A	A	0.0000
166	Y	A	0.3960
167	T	A	0.0969
168	D	A	0.0000
169	Q	A	-0.5932
170	Y	A	-0.4482
171	L	A	0.0000
172	C	A	-0.5906
173	K	A	-1.6466
174	Y	A	0.0000
175	A	A	0.0000
176	P	A	-0.5884
177	V	A	0.3604
178	N	A	-0.5139
179	Q	A	-1.0128
180	A	A	-0.2858
181	C	A	0.0000
182	Y	A	-0.0828
183	A	A	0.0000
184	L	A	0.0000
185	R	A	-0.8248
186	H	A	-1.3104
187	N	A	-1.5988
188	G	A	-1.7795
189	K	A	-2.2526
190	G	A	-1.5655
191	N	A	-1.4257
192	E	A	-1.0958
193	F	A	-0.1191
194	D	A	0.0000
195	P	A	0.0000
196	F	A	0.0000
197	G	A	0.0000
198	V	A	0.0000
199	I	A	0.0000
200	R	A	-2.4466
201	A	A	0.0000
202	L	A	0.0000
203	Q	A	-1.7630
204	E	A	-1.5429
205	F	A	0.0000
206	A	A	-0.5734
207	V	A	0.6797
208	Q	A	-0.2431
209	G	A	-0.3379
210	L	A	-0.4235
211	P	A	0.0000
212	V	A	0.0000
213	R	A	0.0000
214	M	A	0.0000
215	L	A	0.0000
216	G	A	0.0000
217	F	A	0.0000
218	P	A	0.0000
219	A	A	-0.5499
220	F	A	0.1100
221	L	A	0.0000
222	W	A	0.0000
223	F	A	0.0944
224	A	A	0.0000
225	L	A	0.0000
226	E	A	-1.5169
227	R	A	0.0000
228	M	A	0.0000
229	Q	A	-2.1188
230	E	A	-2.4957
231	M	A	-1.5237
232	G	A	-1.1534
233	L	A	-0.3808
234	P	A	-0.4558
235	P	A	-1.2045
236	I	A	-0.7957
237	Q	A	-1.5452
238	L	A	0.0000
239	H	A	-1.2050
240	P	A	-1.5721
241	E	A	-2.0489
242	S	A	0.0000
243	L	A	0.0000
244	V	A	0.0000
245	F	A	0.0000
246	L	A	0.0000
247	G	A	-0.4143
248	G	A	-0.8866
249	G	A	-0.9059
250	W	A	-1.3641
251	K	A	-2.8462
252	T	A	-2.2008
253	H	A	-2.1042
254	A	A	-2.0725
255	D	A	-3.3421
256	K	A	-3.1707
257	A	A	-1.9992
258	I	A	0.0000
259	P	A	-0.5814
260	R	A	-0.6701
261	S	A	-0.8106
262	L	A	-0.3121
263	L	A	0.0000
264	Y	A	0.0000
265	Q	A	-2.1435
266	R	A	-1.8197
267	L	A	0.0000
268	G	A	-2.1836
269	E	A	-2.5695
270	Q	A	0.0000
271	L	A	0.0000
272	G	A	-1.7211
273	I	A	0.0000
274	P	A	-2.2784
275	D	A	-3.1747
276	E	A	-3.3867
277	R	A	-2.3003
278	C	A	0.0000
279	R	A	0.0000
280	D	A	0.0000
281	G	A	-0.2769
282	Y	A	-0.2573
283	G	A	-0.5218
284	S	A	-0.2571
285	V	A	-0.3032
286	E	A	0.0000
287	H	A	0.0000
288	P	A	-0.1132
289	V	A	0.0000
290	P	A	-0.1900
291	Y	A	0.0000
292	V	A	0.0000
293	E	A	0.0000
294	C	A	0.0000
295	R	A	-3.1455
296	H	A	-2.1877
297	H	A	-1.8208
298	H	A	-1.1077
299	F	A	0.0000
300	H	A	0.0000
301	V	A	0.0000
302	P	A	0.0000
303	T	A	0.0000
304	Y	A	0.0000
305	A	A	0.0000
306	R	A	-0.5436
307	A	A	0.0000
308	Y	A	0.3613
309	I	A	0.0000
310	R	A	-0.1529
311	D	A	-0.4640
312	T	A	0.0000
313	A	A	-0.6385
314	N	A	-1.1020
315	M	A	-0.2984
316	A	A	-0.0364
317	V	A	0.7367
318	Q	A	0.0984
319	P	A	0.0205
320	Y	A	0.4450
321	G	A	-0.5829
322	K	A	-1.1193
323	P	A	-0.5470
324	G	A	0.0000
325	F	A	0.0000
326	L	A	0.0000
327	H	A	0.0000
328	L	A	0.0000
329	T	A	0.0000
330	S	A	0.0000
331	P	A	0.0000
332	Y	A	0.0000
333	I	A	0.0000
334	T	A	0.0000
335	S	A	0.0000
336	S	A	0.0000
337	P	A	0.0000
338	A	A	0.0000
339	H	A	0.0000
340	S	A	0.0000
341	I	A	0.0000
342	V	A	0.0000
343	V	A	0.0000
344	S	A	-0.7406
345	D	A	0.0000
346	L	A	0.0000
347	A	A	0.0000
348	V	A	0.0000
349	L	A	0.0000
350	H	A	-0.5914
351	S	A	-0.1107
352	A	A	-0.1325
353	V	A	0.5764
354	E	A	-1.2121
355	C	A	0.0000
356	G	A	-0.8634
357	C	A	0.0000
358	G	A	-0.5868
359	L	A	0.0000
360	A	A	-0.0856
361	T	A	0.0000
362	D	A	-0.4177
363	W	A	0.0000
364	F	A	0.0000
365	E	A	-0.9403
366	L	A	-0.0288
367	L	A	0.5318
368	G	A	-0.5283
369	R	A	-1.5502
370	A	A	-0.7535
371	G	A	-0.9171
372	T	A	-1.1347
373	S	A	-1.4351
374	K	A	-2.0628
375	S	A	-1.4336
376	R	A	-1.5238
377	S	A	0.0000
378	C	A	-0.1750
379	A	A	0.0000
380	I	A	0.0000
381	A	A	0.0000
382	A	A	0.1872
383	S	A	-0.1868
384	E	A	-0.5075
385	L	A	0.1032
386	I	A	0.6056
387	K	A	-0.9038
388	E	A	-1.1694
389	S	A	-0.6970
1	M	B	0.7437
2	G	B	-0.2496
3	S	B	-0.7014
4	S	B	-1.2222
5	H	B	-2.1363
6	H	B	-2.4935
7	H	B	-2.7162
8	H	B	-2.7343
9	H	B	-2.6340
10	H	B	-2.6489
11	S	B	-2.2534
12	Q	B	-2.7074
13	D	B	-2.7405
14	P	B	-2.0157
15	T	B	-0.9971
16	S	B	-0.9397
17	L	B	0.0000
18	A	B	-0.1904
19	Y	B	0.6859
20	V	B	0.0000
21	D	B	-0.7640
22	A	B	0.0540
23	L	B	0.0000
24	C	B	-0.5537
25	A	B	-0.5803
26	L	B	-0.9871
27	D	B	-2.1308
28	H	B	-1.3289
29	P	B	0.0000
30	Y	B	0.0000
31	R	B	-0.9655
32	A	B	-0.8292
33	D	B	-1.3918
34	S	B	-1.2991
35	A	B	-1.0573
36	C	B	0.0000
37	D	B	-2.1818
38	Q	B	-1.9124
39	L	B	-0.5195
40	F	B	0.0000
41	D	B	-1.8344
42	A	B	-0.9653
43	A	B	0.0000
44	M	B	0.0000
45	R	B	-1.7296
46	E	B	-1.0880
47	L	B	0.0000
48	T	B	0.0000
49	R	B	-2.9624
50	Y	B	0.0000
51	H	B	0.0000
52	C	B	-2.0587
53	E	B	-2.4837
54	H	B	-1.4443
55	T	B	0.0000
56	P	B	-0.8354
57	G	B	-1.0534
58	Y	B	0.0000
59	H	B	-2.3630
60	Q	B	-2.0350
61	W	B	0.0000
62	L	B	0.0000
63	R	B	-3.2674
64	A	B	-1.9255
65	N	B	-1.9480
66	G	B	-2.0297
67	L	B	0.0000
68	D	B	-3.6360
69	D	B	-4.2052
70	Q	B	-3.4786
71	T	B	-2.9093
72	L	B	0.0000
73	E	B	-4.2138
74	K	B	-3.6175
75	M	B	0.0000
76	N	B	-3.2838
77	D	B	-2.7308
78	W	B	0.0000
79	S	B	0.0000
80	R	B	-2.3300
81	L	B	0.0000
82	P	B	0.0000
83	P	B	-0.3552
84	I	B	0.0000
85	F	B	0.0000
86	A	B	0.0000
87	N	B	-1.1337
88	Y	B	0.0000
89	F	B	0.0000
90	K	B	-1.8063
91	H	B	-1.6467
92	Q	B	-0.7079
93	L	B	-0.1228
94	L	B	0.0000
95	L	B	-0.3133
96	S	B	0.0000
97	T	B	-0.9183
98	T	B	-0.9883
99	G	B	0.0000
100	Q	B	-2.0138
101	D	B	-2.3470
102	A	B	-1.1424
103	L	B	-0.1028
104	E	B	-0.6478
105	L	B	0.0000
106	T	B	0.0000
107	S	B	-0.6581
108	S	B	-0.3615
109	G	B	-0.8619
110	T	B	-0.5984
111	T	B	-0.8801
112	G	B	-1.3147
113	Q	B	-2.0200
114	K	B	-1.7929
115	S	B	0.0000
116	R	B	-1.3780
117	M	B	0.0000
118	R	B	-0.8488
119	Y	B	0.0000
120	D	B	-0.9644
121	T	B	-0.6089
122	R	B	-1.1829
123	S	B	0.0000
124	I	B	-0.5746
125	Q	B	-1.4021
126	A	B	0.0000
127	A	B	-0.5258
128	Q	B	-0.7766
129	N	B	-0.9451
130	M	B	0.0000
131	V	B	-0.5196
132	E	B	-1.3710
133	R	B	-1.5320
134	I	B	0.0000
135	F	B	0.0000
136	E	B	-2.0272
137	Y	B	-0.4783
138	Y	B	-0.4587
139	G	B	-0.8720
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