Project name: N38 Agg

Chain sequence(s)	H: FTSESVSEGHPDKIADQISDAVLDAILAQDPKARVACETLVKTGMVVVAGEITTNAWVDYEEIVRKVIKDIGYNSSDMGFDWETCAVLNAIGKQSPGDQGLMFGYASNETDVLMPAPITYAHRLVERQAEVRKNGTLPWLRPDAKSQVTFRYENGKPVGIDAVVLSTQHSPDISQKDLREAVMEEIIKPVLPAEWLHKDTRYFINPTGRFVIGGPMGDCGLTGRKIIVDTYGGMARHGGGAFSGKDPSKVDRSAAYAGRYVAKNIVAAGLADRCEIQVSYAIGVAEPTSISVDTFGTGKISDEKIVELVREHFDLRPRGIIQMLDLLRPIYRKTAAYGHFGREDPDFTWERTDKAEALRAAAG; E: YLFTSESVSEGHPDKIADQISDAVLDAILAQDPKARVACETLVKTGMVVVAGEITTNAWVDYEEIVRKVIKDIGYNSSDMGFDWETCAVLNAIGKQSPDQGLMMFGYASNETDVLMPAPITYAHRLVERQAEVRKNGTLPWLRPDAKSQVTFRYENGKPVGIDAVVLSTQHSPDISQKDLREAVMEEIIKPVLPAEWLHKDTRYFINPTGRFVIGGPMGDCGLTGRKIIVDTYGGMARHGGGAFSGKDPSKVDRSAAYAGRYVAKNIVAAGLADRCEIQVSYAIGVAEPTSISVDTFGTGKISDEKIVELVREHFDLRPRGIIQMLDLLRPIYRKTAAYGHFGREDPDFTWERTDKAEALRAAAGL
Selected Chain(s)	E,H
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                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:12:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:12:45)

• Minimal score value: -3.9739
• Maximal score value: 1.8048
• Average score: -0.7659
• Total score value: -557.6017

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
4	Y	E	0.4181
5	L	E	0.2747
6	F	E	0.0000
7	T	E	0.0000
8	S	E	0.0000
9	E	E	-0.7462
10	S	E	0.0000
11	V	E	0.0000
12	S	E	0.0000
13	E	E	0.0000
14	G	E	0.0000
15	H	E	-0.3872
16	P	E	0.0000
17	D	E	0.0000
18	K	E	0.0000
19	I	E	0.0000
20	A	E	0.0000
21	D	E	0.0000
22	Q	E	0.0000
23	I	E	0.0000
24	S	E	0.0000
25	D	E	0.0000
26	A	E	0.0000
27	V	E	0.0000
28	L	E	0.0000
29	D	E	-0.6599
30	A	E	-0.3712
31	I	E	0.0000
32	L	E	0.0000
33	A	E	-0.9264
34	Q	E	-1.5909
35	D	E	-1.7825
36	P	E	-1.5595
37	K	E	-2.3837
38	A	E	0.0000
39	R	E	-2.7759
40	V	E	0.0000
41	A	E	-0.9399
42	C	E	0.0000
43	E	E	-0.2332
44	T	E	0.0000
45	L	E	0.0000
46	V	E	0.0000
47	K	E	0.0000
48	T	E	-0.4366
49	G	E	-0.1807
50	M	E	0.3018
51	V	E	0.0000
52	V	E	0.0000
53	V	E	0.0000
54	A	E	0.0000
55	G	E	0.0000
56	E	E	-1.8381
57	I	E	0.0000
58	T	E	-2.4970
59	T	E	0.0000
60	N	E	-1.6767
61	A	E	-0.5548
62	W	E	0.5306
63	V	E	-0.4686
64	D	E	-1.7526
65	Y	E	-1.4539
66	E	E	-2.5976
67	E	E	-3.0926
68	I	E	0.0000
69	V	E	0.0000
70	R	E	-2.7000
71	K	E	-3.1426
72	V	E	0.0000
73	I	E	0.0000
74	K	E	-3.1891
75	D	E	-3.0635
76	I	E	0.0000
77	G	E	-1.8535
78	Y	E	0.0000
79	N	E	-2.5029
80	S	E	-1.6939
81	S	E	-1.1857
82	D	E	-1.7505
83	M	E	-0.4203
84	G	E	-0.2686
85	F	E	0.0000
86	D	E	-1.8679
87	W	E	-2.3407
88	E	E	-2.5240
89	T	E	-1.1968
90	C	E	0.0000
91	A	E	-0.0575
92	V	E	-0.0763
93	L	E	0.3491
94	N	E	-0.8764
95	A	E	-0.5764
96	I	E	-0.9712
97	G	E	-1.6631
98	K	E	-2.5772
99	Q	E	-2.7493
100	S	E	-2.1496
101	P	E	-2.2552
102	D	E	-2.0753
120	Q	E	-1.0416
121	G	E	-0.9085
122	L	E	0.0000
123	M	E	0.0000
124	F	E	0.0000
125	G	E	0.0000
126	Y	E	0.0000
127	A	E	0.0000
128	S	E	0.0000
129	N	E	-2.3469
130	E	E	-1.7767
131	T	E	0.0000
132	D	E	-2.0508
133	V	E	0.0000
134	L	E	-1.1253
135	M	E	0.0000
136	P	E	0.0000
137	A	E	0.0000
138	P	E	0.0000
139	I	E	0.0000
140	T	E	0.0000
141	Y	E	-0.1527
142	A	E	0.0000
143	H	E	0.0000
144	R	E	-0.7835
145	L	E	0.0000
146	V	E	0.0000
147	E	E	-1.5533
148	R	E	-1.8182
149	Q	E	0.0000
150	A	E	0.0000
151	E	E	-3.0337
152	V	E	0.0000
153	R	E	-2.2402
154	K	E	-3.3892
155	N	E	-2.8818
156	G	E	-2.0209
157	T	E	-1.3567
158	L	E	0.0000
159	P	E	-1.0005
160	W	E	-0.4911
161	L	E	0.0000
162	R	E	0.0000
163	P	E	0.0000
164	D	E	0.0000
165	A	E	0.0000
166	K	E	-1.0694
167	S	E	0.0000
168	Q	E	-0.5659
169	V	E	0.0000
170	T	E	0.0000
171	F	E	0.0000
172	R	E	-0.8024
173	Y	E	-1.2804
174	E	E	-2.5797
175	N	E	-2.5051
176	G	E	-2.0721
177	K	E	-2.7356
178	P	E	0.0000
179	V	E	-0.8464
180	G	E	0.0000
181	I	E	0.0000
182	D	E	-1.4069
183	A	E	0.0000
184	V	E	0.0000
185	V	E	0.0000
186	L	E	0.0000
187	S	E	-0.5851
188	T	E	0.0000
189	Q	E	0.0000
190	H	E	0.0000
191	S	E	-0.5348
192	P	E	-1.0758
193	D	E	-1.7491
194	I	E	-1.7485
195	S	E	-2.2879
196	Q	E	-3.2046
197	K	E	-3.6649
198	D	E	-3.6770
199	L	E	0.0000
200	R	E	-3.1342
201	E	E	-3.7953
202	A	E	-2.6190
203	V	E	0.0000
204	M	E	-1.9923
205	E	E	-3.0319
206	E	E	-2.1307
207	I	E	0.0000
208	I	E	0.0000
209	K	E	-2.0719
210	P	E	-1.3841
211	V	E	-0.6408
212	L	E	0.0000
213	P	E	-0.7229
214	A	E	-1.1106
215	E	E	-1.7455
216	W	E	-0.8549
217	L	E	-1.5237
218	H	E	-2.4287
219	K	E	-2.6838
220	D	E	-2.1054
221	T	E	-2.0043
222	R	E	-2.2415
223	Y	E	-0.6311
224	F	E	-0.0565
225	I	E	0.0000
226	N	E	0.0000
227	P	E	-0.7068
228	T	E	-0.5157
229	G	E	-0.9962
230	R	E	-1.2480
231	F	E	0.1419
232	V	E	0.4580
233	I	E	1.3944
234	G	E	0.0000
235	G	E	0.0000
236	P	E	0.0000
237	M	E	0.1051
238	G	E	-0.8796
239	D	E	-1.5117
240	C	E	0.0000
241	G	E	0.0000
242	L	E	0.0000
243	T	E	0.0000
244	G	E	0.0000
245	R	E	-0.3832
246	K	E	-0.3989
247	I	E	0.0000
248	I	E	0.0000
249	V	E	0.0000
250	D	E	0.0000
251	T	E	0.0000
252	Y	E	0.0000
253	G	E	0.0000
254	G	E	0.0000
255	M	E	0.0000
256	A	E	0.0000
257	R	E	-0.5157
258	H	E	0.0000
259	G	E	-0.3761
260	G	E	-0.4199
261	G	E	-0.4164
262	A	E	0.0000
263	F	E	0.0000
264	S	E	0.0000
265	G	E	0.0000
266	K	E	-0.7545
267	D	E	0.0000
268	P	E	0.0000
269	S	E	-1.3729
270	K	E	-1.2398
271	V	E	-0.8487
272	D	E	-0.8906
273	R	E	0.0000
274	S	E	0.0000
275	A	E	0.0000
276	A	E	-0.0918
277	Y	E	0.0000
278	A	E	0.0000
279	G	E	0.0000
280	R	E	0.0000
281	Y	E	0.0000
282	V	E	0.0000
283	A	E	0.0000
284	K	E	0.0000
285	N	E	0.0000
286	I	E	0.0000
287	V	E	0.0000
288	A	E	-1.2215
289	A	E	0.0000
290	G	E	-1.2468
291	L	E	0.0000
292	A	E	0.0000
293	D	E	-2.2389
294	R	E	-1.4014
295	C	E	0.0000
296	E	E	0.0000
297	I	E	0.0000
298	Q	E	0.0000
299	V	E	0.0000
300	S	E	-0.1238
301	Y	E	0.1660
302	A	E	0.7452
303	I	E	1.8048
304	G	E	1.0346
305	V	E	1.5636
306	A	E	0.2950
307	E	E	-1.3365
308	P	E	0.0000
309	T	E	-0.1195
310	S	E	-0.4775
311	I	E	0.0000
312	S	E	-0.6106
313	V	E	-0.6923
314	D	E	-0.8924
315	T	E	0.0000
316	F	E	0.0049
317	G	E	-0.8267
318	T	E	-1.1401
319	G	E	-1.6634
320	K	E	-2.0275
321	I	E	-1.2928
322	S	E	-1.8569
323	D	E	-2.6209
324	E	E	-2.9621
325	K	E	-2.5344
326	I	E	0.0000
327	V	E	-2.2003
328	E	E	-3.3690
329	L	E	0.0000
330	V	E	0.0000
331	R	E	-2.8617
332	E	E	-2.9011
333	H	E	-1.8461
334	F	E	0.0000
335	D	E	-2.0033
336	L	E	0.0000
337	R	E	-1.5250
338	P	E	-1.5339
339	R	E	-2.3278
340	G	E	0.0000
341	I	E	0.0000
342	I	E	-1.3915
343	Q	E	-2.0386
344	M	E	-1.2181
345	L	E	0.0000
346	D	E	-1.8760
347	L	E	0.0000
348	L	E	-0.8017
349	R	E	-1.0071
350	P	E	-0.7441
351	I	E	0.0000
352	Y	E	0.0000
353	R	E	-0.8678
354	K	E	-1.1336
355	T	E	0.0000
356	A	E	0.0000
357	A	E	0.0000
358	Y	E	0.0000
359	G	E	0.0000
360	H	E	0.0000
361	F	E	0.0000
362	G	E	0.0000
363	R	E	-1.3807
364	E	E	-2.6318
365	D	E	-2.0422
366	P	E	-1.5260
367	D	E	-1.6502
368	F	E	0.0000
369	T	E	-1.5248
370	W	E	0.0000
371	E	E	0.0000
372	R	E	-2.5336
373	T	E	-1.9506
374	D	E	-2.7990
375	K	E	-2.1688
376	A	E	0.0000
377	E	E	-2.5186
378	A	E	-1.5749
379	L	E	0.0000
380	R	E	-1.4557
381	A	E	-0.8196
382	A	E	-0.7826
383	A	E	-0.5776
384	G	E	-0.3220
385	L	E	-0.2989
6	F	H	0.1092
7	T	H	-0.1432
8	S	H	0.0000
9	E	H	-0.7050
10	S	H	0.0000
11	V	H	0.0000
12	S	H	0.0000
13	E	H	-0.6164
14	G	H	0.0000
15	H	H	0.0000
16	P	H	0.0000
17	D	H	0.0000
18	K	H	0.0000
19	I	H	0.0000
20	A	H	0.0000
21	D	H	0.0000
22	Q	H	0.0000
23	I	H	0.0000
24	S	H	0.0000
25	D	H	0.0000
26	A	H	0.0000
27	V	H	0.0000
28	L	H	0.0000
29	D	H	-0.7191
30	A	H	-0.3522
31	I	H	0.0000
32	L	H	0.0000
33	A	H	-0.9314
34	Q	H	-1.6014
35	D	H	-1.8209
36	P	H	-1.5998
37	K	H	-2.4265
38	A	H	0.0000
39	R	H	-2.8794
40	V	H	0.0000
41	A	H	-0.9826
42	C	H	0.0000
43	E	H	-0.2505
44	T	H	0.0000
45	L	H	0.0000
46	V	H	0.0000
47	K	H	0.0000
48	T	H	-0.3933
49	G	H	-0.1816
50	M	H	0.3371
51	V	H	0.0000
52	V	H	0.0000
53	V	H	0.0000
54	A	H	0.0000
55	G	H	0.0000
56	E	H	-1.9074
57	I	H	0.0000
58	T	H	0.0000
59	T	H	0.0000
60	N	H	-1.6930
61	A	H	-0.5836
62	W	H	0.5753
63	V	H	-0.3681
64	D	H	-1.5767
65	Y	H	-1.1848
66	E	H	-2.3669
67	E	H	-3.0642
68	I	H	0.0000
69	V	H	0.0000
70	R	H	-2.8088
71	K	H	-3.3229
72	V	H	0.0000
73	I	H	0.0000
74	K	H	-3.4768
75	D	H	-3.2431
76	I	H	0.0000
77	G	H	-2.0230
78	Y	H	0.0000
79	N	H	-2.6051
80	S	H	-1.7173
81	S	H	-1.2511
82	D	H	-1.8671
83	M	H	-0.6455
84	G	H	-0.4437
85	F	H	0.0000
86	D	H	-1.9309
87	W	H	-2.2848
88	E	H	-2.5899
89	T	H	-1.2088
90	C	H	0.0000
91	A	H	-0.0099
92	V	H	0.1596
93	L	H	0.8550
94	N	H	-0.1953
95	A	H	-0.2946
96	I	H	-0.8461
97	G	H	-1.7079
98	K	H	-2.8119
99	Q	H	-2.4242
100	S	H	-1.6756
101	P	H	-1.4124
118	G	H	-1.4028
119	D	H	-1.8044
120	Q	H	0.0000
121	G	H	-0.6940
122	L	H	0.0000
123	M	H	0.0000
124	F	H	0.0000
125	G	H	0.0000
126	Y	H	0.0000
127	A	H	0.0000
128	S	H	0.0000
129	N	H	-2.0962
130	E	H	-1.5706
131	T	H	0.0000
132	D	H	-1.9249
133	V	H	-1.2067
134	L	H	-0.9409
135	M	H	0.0000
136	P	H	0.0000
137	A	H	0.0000
138	P	H	0.0000
139	I	H	0.0000
140	T	H	0.0000
141	Y	H	-0.0789
142	A	H	0.0000
143	H	H	0.0000
144	R	H	-0.6365
145	L	H	0.0000
146	V	H	0.0000
147	E	H	-1.1803
148	R	H	-1.3881
149	Q	H	0.0000
150	A	H	0.0000
151	E	H	-2.1320
152	V	H	0.0000
153	R	H	-1.9809
154	K	H	-3.1230
155	N	H	-2.6524
156	G	H	-1.9071
157	T	H	-1.2413
158	L	H	0.0000
159	P	H	-1.0230
160	W	H	-0.4912
161	L	H	0.0000
162	R	H	0.0000
163	P	H	0.0000
164	D	H	0.0000
165	A	H	0.0000
166	K	H	-0.8797
167	S	H	0.0000
168	Q	H	-0.4645
169	V	H	0.0000
170	T	H	-0.4884
171	F	H	0.0000
172	R	H	-0.9441
173	Y	H	-1.5123
174	E	H	-2.9350
175	N	H	-2.7300
176	G	H	-2.1617
177	K	H	-2.8864
178	P	H	0.0000
179	V	H	-0.8355
180	G	H	0.0000
181	I	H	0.0000
182	D	H	-1.7711
183	A	H	-1.0722
184	V	H	0.0000
185	V	H	-0.0489
186	L	H	0.0000
187	S	H	-0.4053
188	T	H	0.0000
189	Q	H	0.0000
190	H	H	0.0000
191	S	H	-0.6865
192	P	H	-1.2551
193	D	H	-1.7262
194	I	H	-1.7282
195	S	H	-2.4284
196	Q	H	-3.5386
197	K	H	-3.8269
198	D	H	-3.8012
199	L	H	0.0000
200	R	H	-3.4234
201	E	H	-3.9739
202	A	H	-2.7612
203	V	H	0.0000
204	M	H	-2.0662
205	E	H	-3.0833
206	E	H	-2.1516
207	I	H	0.0000
208	I	H	0.0000
209	K	H	-1.9980
210	P	H	-1.3338
211	V	H	-0.5593
212	L	H	0.0000
213	P	H	-0.7011
214	A	H	-1.0338
215	E	H	-1.6900
216	W	H	-0.8036
217	L	H	-1.4776
218	H	H	-2.2222
219	K	H	-2.7117
220	D	H	-2.4092
221	T	H	-2.2153
222	R	H	-2.2851
223	Y	H	-0.5497
224	F	H	0.3163
225	I	H	-0.4790
226	N	H	0.0000
227	P	H	-0.4688
228	T	H	-0.5047
229	G	H	-1.2441
230	R	H	-1.8136
231	F	H	-0.3451
232	V	H	-0.1044
233	I	H	0.7245
234	G	H	0.0000
235	G	H	0.0000
236	P	H	0.0000
237	M	H	0.0395
238	G	H	-0.8313
239	D	H	-1.3738
240	C	H	-0.6192
241	G	H	0.0000
242	L	H	0.0000
243	T	H	0.0000
244	G	H	0.0000
245	R	H	0.0000
246	K	H	-0.3314
247	I	H	0.0000
248	I	H	0.0000
249	V	H	0.0000
250	D	H	0.0000
251	T	H	0.0000
252	Y	H	0.0000
253	G	H	0.0000
254	G	H	0.0000
255	M	H	0.0000
256	A	H	0.0000
257	R	H	-0.5081
258	H	H	0.0000
259	G	H	-0.5136
260	G	H	-0.5769
261	G	H	-0.5407
262	A	H	0.0000
263	F	H	0.0000
264	S	H	0.0000
265	G	H	0.0000
266	K	H	-0.8359
267	D	H	0.0000
268	P	H	0.0000
269	S	H	-1.3350
270	K	H	-1.0535
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