Project name: 18b3428324a688f

Chain sequence(s)	A: MASVLQKLITPLFTGTPEPPRNKVTVVGVGQVGMACAVSILLRELADELALVDVVEDKLKGEMMDLQHGSLFLKTPKIVADKDYSVTANSRIVVVTAGVRQQEGESRLNLVQRNVNIFKHIIPQIVRYSPDCIIIVVSNPVDVLTYVTWKLSGLPKHRVIGSGTNLDSARFRFLMADKLGIHSSSFNGWILGEHGDTSVPVWSGTNVAGVNLQTLNPNIGTDFDEENWKETHKMVVDSAYEVIKLKGYTNWAIGLSVADLTESLMRNMNRIHPVSTMVQGMYGISDEVYLSLPCVLNSGGVASVVNMTLTDEEVAQLQASANTLWDIQRDLRDI; B: MATLKEKLIAPVAEEEATVPNNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDDEVAQLKKSADTLWDIQKDLKDL
Selected Chain(s)	A,B
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:16:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:16:49)

• Minimal score value: -3.7224
• Maximal score value: 2.4208
• Average score: -0.6976
• Total score value: -466.0289

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
1	M	A	0.7433
2	A	A	-0.0662
3	S	A	-0.4385
4	V	A	0.0000
5	L	A	-0.4397
6	Q	A	-1.3207
7	K	A	-1.4353
8	L	A	-0.2252
9	I	A	0.1518
10	T	A	0.2723
11	P	A	1.0380
12	L	A	2.3508
13	F	A	2.4208
14	T	A	0.9536
15	G	A	-0.0348
16	T	A	-0.6101
17	P	A	-1.1070
18	E	A	-2.4236
19	P	A	-1.9537
20	P	A	-2.2045
21	R	A	-2.7412
22	N	A	-1.8811
23	K	A	0.0000
24	V	A	0.0000
25	T	A	0.0000
26	V	A	0.0000
27	V	A	0.0000
28	G	A	0.0000
29	V	A	0.0000
30	G	A	-0.6742
31	Q	A	-0.9318
32	V	A	-0.0549
33	G	A	0.0000
34	M	A	0.0000
35	A	A	0.0000
36	C	A	0.0000
37	A	A	0.0000
38	V	A	0.0000
39	S	A	0.0000
40	I	A	0.0000
41	L	A	0.0000
42	L	A	-0.7625
43	R	A	-1.3359
44	E	A	-1.8913
45	L	A	0.0000
46	A	A	0.0000
47	D	A	-1.8709
48	E	A	0.0000
49	L	A	0.0000
50	A	A	0.0000
51	L	A	0.0000
52	V	A	0.0000
53	D	A	-0.9143
54	V	A	0.4189
55	V	A	-0.4554
56	E	A	-2.7102
57	D	A	-2.9974
58	K	A	-1.9344
59	L	A	0.0000
60	K	A	-2.5950
61	G	A	0.0000
62	E	A	0.0000
63	M	A	-0.5694
64	M	A	-0.3011
65	D	A	0.0000
66	L	A	0.0000
67	Q	A	-0.1274
68	H	A	0.0000
69	G	A	0.0000
70	S	A	0.0000
71	L	A	-0.1783
72	F	A	-0.0609
73	L	A	0.0000
74	K	A	-2.3340
75	T	A	0.0000
76	P	A	-1.4317
77	K	A	-1.6255
78	I	A	0.0000
79	V	A	-0.2528
80	A	A	-1.2837
81	D	A	-2.4061
82	K	A	-2.8524
83	D	A	-2.6161
84	Y	A	0.0000
85	S	A	-1.2871
86	V	A	-0.7590
87	T	A	0.0000
88	A	A	-0.7663
89	N	A	-1.9935
90	S	A	0.0000
91	R	A	-1.6389
92	I	A	0.0000
93	V	A	0.0000
94	V	A	0.0000
95	V	A	0.0000
96	T	A	-0.2879
97	A	A	-0.2050
98	G	A	-1.0694
99	V	A	-1.2300
100	R	A	-2.8870
101	Q	A	-3.2753
102	Q	A	-3.2915
103	E	A	-3.1044
104	G	A	-2.0225
105	E	A	-2.2660
106	S	A	-1.5649
107	R	A	-1.3997
108	L	A	-1.0628
109	N	A	-1.4865
110	L	A	0.0000
111	V	A	0.0000
112	Q	A	-1.6634
113	R	A	-1.3681
114	N	A	0.0000
115	V	A	0.0000
116	N	A	-2.1274
117	I	A	-0.8593
118	F	A	0.0000
119	K	A	-1.6469
120	H	A	-1.5336
121	I	A	0.0000
122	I	A	0.0000
123	P	A	-1.1522
124	Q	A	-1.5098
125	I	A	0.0000
126	V	A	-1.2709
127	R	A	-2.1480
128	Y	A	-1.1853
129	S	A	0.0000
130	P	A	-1.8023
131	D	A	-2.3833
132	C	A	0.0000
133	I	A	0.0000
134	I	A	0.0000
135	I	A	0.0000
136	V	A	0.0000
137	V	A	-0.1033
138	S	A	0.0000
139	N	A	-1.6434
140	P	A	0.0000
141	V	A	0.0000
142	D	A	0.0000
143	V	A	0.0000
144	L	A	0.0000
145	T	A	0.0000
146	Y	A	0.0000
147	V	A	0.0000
148	T	A	0.0000
149	W	A	-0.5359
150	K	A	-0.7111
151	L	A	-0.4910
152	S	A	-0.8165
153	G	A	-0.7752
154	L	A	0.0000
155	P	A	-1.0891
156	K	A	-1.6707
157	H	A	-1.3021
158	R	A	-1.2174
159	V	A	0.0000
160	I	A	0.0000
161	G	A	0.0000
162	S	A	0.0000
163	G	A	0.0000
164	T	A	0.0000
165	N	A	0.0000
166	L	A	0.0000
167	D	A	0.0000
168	S	A	0.0000
169	A	A	0.0000
170	R	A	0.0000
171	F	A	0.0000
172	R	A	-0.5732
173	F	A	-0.4849
174	L	A	-0.6133
175	M	A	0.0000
176	A	A	0.0000
177	D	A	-2.3576
178	K	A	-1.7625
179	L	A	0.0000
180	G	A	-1.2290
181	I	A	-0.5271
182	H	A	-1.0321
183	S	A	0.0000
184	S	A	-0.4805
185	S	A	-0.4043
186	F	A	0.0000
187	N	A	-0.7834
188	G	A	0.0000
189	W	A	-0.0511
190	I	A	0.0000
191	L	A	0.0000
192	G	A	0.0000
193	E	A	0.0000
194	H	A	-0.7729
195	G	A	-1.3909
196	D	A	-2.2719
197	T	A	-1.0431
198	S	A	0.0000
199	V	A	0.0000
200	P	A	-0.2797
201	V	A	0.0000
202	W	A	0.0000
203	S	A	-0.3551
204	G	A	-0.3882
205	T	A	0.0000
206	N	A	-0.4146
207	V	A	0.1236
208	A	A	0.0139
209	G	A	-0.2116
210	V	A	0.4848
211	N	A	-0.2701
212	L	A	0.0000
213	Q	A	-0.7811
214	T	A	-0.3363
215	L	A	-0.4023
216	N	A	-1.0675
217	P	A	-0.5816
218	N	A	-1.3247
219	I	A	0.0000
220	G	A	-1.4017
221	T	A	-1.4115
222	D	A	-1.9303
223	F	A	-0.0176
224	D	A	0.0000
225	E	A	-2.3531
226	E	A	-2.5734
227	N	A	-3.0175
228	W	A	0.0000
229	K	A	-2.4626
230	E	A	-3.0348
231	T	A	0.0000
232	H	A	0.0000
233	K	A	-2.3543
234	M	A	-1.2481
235	V	A	0.0000
236	V	A	-1.6062
237	D	A	-2.0058
238	S	A	0.0000
239	A	A	0.0275
240	Y	A	0.2798
241	E	A	-1.1417
242	V	A	0.0000
243	I	A	0.5095
244	K	A	-1.3537
245	L	A	-1.4046
246	K	A	0.0000
247	G	A	-0.3627
248	Y	A	0.4235
249	T	A	0.3006
250	N	A	0.0000
251	W	A	0.0000
252	A	A	0.0000
253	I	A	0.2857
254	G	A	0.0000
255	L	A	0.0000
256	S	A	0.0000
257	V	A	0.0000
258	A	A	0.0000
259	D	A	-0.3918
260	L	A	0.0000
261	T	A	0.0000
262	E	A	-1.3205
263	S	A	0.0000
264	L	A	0.0000
265	M	A	0.0000
266	R	A	-2.0248
267	N	A	-2.2776
268	M	A	-1.2713
269	N	A	-1.5043
270	R	A	-0.7569
271	I	A	0.7879
272	H	A	0.0000
273	P	A	0.0000
274	V	A	0.0000
275	S	A	0.0000
276	T	A	0.0000
277	M	A	-0.6861
278	V	A	0.0000
279	Q	A	-1.3241
280	G	A	-1.0188
281	M	A	-0.5169
282	Y	A	-0.4703
283	G	A	-0.7060
284	I	A	0.0000
285	S	A	-1.2045
286	D	A	-1.5223
287	E	A	-1.2823
288	V	A	0.0000
289	Y	A	0.0000
290	L	A	0.0000
291	S	A	0.0000
292	L	A	0.0000
293	P	A	0.0000
294	C	A	0.0000
295	V	A	0.3497
296	L	A	0.0000
297	N	A	-1.4254
298	S	A	-1.3311
299	G	A	-1.1419
300	G	A	0.0000
301	V	A	0.0000
302	A	A	-0.2235
303	S	A	0.0474
304	V	A	0.6354
305	V	A	0.4503
306	N	A	-0.7418
307	M	A	-0.2109
308	T	A	-0.3544
309	L	A	-0.6707
310	T	A	-1.4155
311	D	A	-2.6150
312	E	A	-2.7804
313	E	A	0.0000
314	V	A	-1.2162
315	A	A	-1.4390
316	Q	A	-1.5184
317	L	A	0.0000
318	Q	A	-1.1359
319	A	A	-0.7718
320	S	A	0.0000
321	A	A	0.0000
322	N	A	-1.9392
323	T	A	-1.1903
324	L	A	0.0000
325	W	A	-2.0166
326	D	A	-2.8063
327	I	A	-1.9512
328	Q	A	0.0000
329	R	A	-3.3605
330	D	A	-3.4639
331	L	A	-2.5762
332	R	A	-3.2745
333	D	A	-2.6854
334	I	A	-1.0585
1	M	B	0.5157
2	A	B	-0.5104
3	T	B	-1.3903
4	L	B	0.0000
5	K	B	-2.2762
6	E	B	-2.6797
7	K	B	-2.2074
8	L	B	-0.9464
9	I	B	-0.4292
10	A	B	-0.1674
11	P	B	-0.0955
12	V	B	1.1389
13	A	B	-0.7815
14	E	B	-2.8327
15	E	B	-3.4032
16	E	B	-2.9902
17	A	B	-1.0697
18	T	B	-0.1388
19	V	B	0.8839
20	P	B	-0.5317
21	N	B	-1.4238
22	N	B	-1.4457
23	K	B	0.0000
24	I	B	0.0000
25	T	B	0.0000
26	V	B	0.0000
27	V	B	0.0000
28	G	B	0.0000
29	V	B	0.0000
30	G	B	-0.6907
31	Q	B	-0.8649
32	V	B	-0.1116
33	G	B	0.0000
34	M	B	0.0000
35	A	B	0.0000
36	C	B	0.0000
37	A	B	0.0000
38	I	B	0.0000
39	S	B	0.0000
40	I	B	0.0000
41	L	B	0.0000
42	G	B	-0.5294
43	K	B	-0.8359
44	S	B	-0.8545
45	L	B	0.0000
46	A	B	0.0000
47	D	B	-1.4513
48	E	B	0.0000
49	L	B	0.0000
50	A	B	0.0000
51	L	B	0.0000
52	V	B	0.0000
53	D	B	-0.8198
54	V	B	0.5792
55	L	B	-0.0871
56	E	B	-2.3082
57	D	B	-2.3811
58	K	B	-1.5177
59	L	B	0.0000
60	K	B	-2.4360
61	G	B	0.0000
62	E	B	0.0000
63	M	B	-0.4840
64	M	B	-0.3220
65	D	B	0.0000
66	L	B	0.0000
67	Q	B	-0.1671
68	H	B	0.0000
69	G	B	0.0000
70	S	B	-0.4217
71	L	B	-0.1143
72	F	B	-0.0115
73	L	B	0.0000
74	Q	B	-1.6112
75	T	B	0.0000
76	P	B	-1.5420
77	K	B	-1.8640
78	I	B	0.0000
79	V	B	-0.2817
80	A	B	-1.2834
81	D	B	-2.3655
82	K	B	-2.8368
83	D	B	-2.6523
84	Y	B	0.0000
85	S	B	-1.2912
86	V	B	-0.7825
87	T	B	0.0000
88	A	B	-0.5995
89	N	B	-1.6858
90	S	B	0.0000
91	K	B	-1.7875
92	I	B	0.0000
93	V	B	0.0000
94	V	B	0.0000
95	V	B	0.0000
96	T	B	-0.3604
97	A	B	-0.2650
98	G	B	-1.1663
99	V	B	-1.3503
100	R	B	-3.0967
101	Q	B	-3.7224
102	Q	B	-3.5155
103	E	B	-3.1968
104	G	B	-2.1000
105	E	B	-2.4343
106	S	B	-1.7553
107	R	B	-1.6552
108	L	B	-1.1910
109	N	B	-1.8035
110	L	B	0.0000
111	V	B	0.0000
112	Q	B	-1.9781
113	R	B	-1.5927
114	N	B	0.0000
115	V	B	0.0000
116	N	B	-1.5737
117	V	B	-0.0063
118	F	B	0.0000
119	K	B	-0.2505
120	F	B	1.4058
121	I	B	0.0000
122	I	B	0.0000
123	P	B	-0.2917
124	Q	B	-0.7104
125	I	B	0.0000
126	V	B	-1.1789
127	K	B	-1.9855
128	Y	B	-1.1389
129	S	B	0.0000
130	P	B	-1.7867
131	D	B	-2.5759
132	C	B	0.0000
133	I	B	0.0000
134	I	B	0.0000
135	I	B	0.0000
136	V	B	0.0000
137	V	B	0.0000
138	S	B	0.0000
139	N	B	-1.7356
140	P	B	0.0000
141	V	B	0.0000
142	D	B	0.0000
143	I	B	0.0000
144	L	B	0.0000
145	T	B	0.0000
146	Y	B	0.0000
147	V	B	0.0000
148	T	B	0.0000
149	W	B	-0.6414
150	K	B	-0.7661
151	L	B	-0.1718
152	S	B	-0.6608
153	G	B	-0.7832
154	L	B	0.0000
155	P	B	-1.1125
156	K	B	-1.7581
157	H	B	-1.5692
158	R	B	-1.5077
159	V	B	0.0000
160	I	B	0.0000
161	G	B	0.0000
162	S	B	0.0000
163	G	B	0.0000
164	C	B	0.0000
165	N	B	0.0000
166	L	B	0.0000
167	D	B	0.0000
168	S	B	0.0000
169	A	B	0.0000
170	R	B	0.0000
171	F	B	0.0000
172	R	B	-0.6503
173	Y	B	-0.5151
174	L	B	-0.6993
175	M	B	0.0000
176	A	B	0.0000
177	E	B	-2.3317
178	K	B	-1.7889
179	L	B	0.0000
180	G	B	-1.0204
181	I	B	-0.4292
182	H	B	-0.9767
183	P	B	0.0000
184	S	B	-0.4902
185	S	B	-0.3683
186	C	B	0.0000
187	H	B	-0.5541
188	G	B	0.0000
189	W	B	-0.0392
190	I	B	0.0000
191	L	B	0.0000
192	G	B	0.0000
193	E	B	0.0000
194	H	B	-0.7518
195	G	B	-1.3369
196	D	B	-2.2695
197	S	B	-1.3509
198	S	B	0.0000
199	V	B	0.0000
200	A	B	0.0000
201	V	B	0.0000
202	W	B	-0.4123
203	S	B	-0.9234
204	G	B	-0.4622
205	V	B	0.0000
206	N	B	-0.3916
207	V	B	0.1694
208	A	B	0.0449
209	G	B	-0.1587
210	V	B	0.2697
211	S	B	-0.5113
212	L	B	0.0000
213	Q	B	-1.2910
214	E	B	-1.9537
215	L	B	-1.0342
216	N	B	-1.3862
217	P	B	-1.5187
218	E	B	-2.3664
219	M	B	0.0000
220	G	B	-1.8163
221	T	B	-2.2769
222	D	B	-3.1930
223	N	B	-2.8249
224	D	B	0.0000
225	S	B	-1.4815
226	E	B	-1.9118
227	N	B	-2.7384
228	W	B	0.0000
229	K	B	-2.6977
230	E	B	-2.7079
231	V	B	0.0000
232	H	B	0.0000
233	K	B	-2.3565
234	M	B	-1.0735
235	V	B	0.0000
236	V	B	-1.4435
237	E	B	-1.6456
238	S	B	0.0000
239	A	B	0.0609
240	Y	B	0.3075
241	E	B	-1.0539
242	V	B	0.0000
243	I	B	0.2379
244	K	B	-1.5132
245	L	B	-1.5841
246	K	B	0.0000
247	G	B	-0.3963
248	Y	B	0.3300
249	T	B	0.2251
250	N	B	0.0000
251	W	B	0.0000
252	A	B	0.0000
253	I	B	0.2665
254	G	B	0.0000
255	L	B	0.0000
256	S	B	0.0000
257	V	B	0.0000
258	A	B	0.0000
259	D	B	-0.2857
260	L	B	0.0000
261	I	B	0.0000
262	E	B	-0.9596
263	S	B	0.0000
264	M	B	0.0000
265	L	B	-1.4915
266	K	B	-2.0454
267	N	B	-2.0178
268	L	B	-0.4643
269	S	B	-0.5248
270	R	B	-0.0895
271	I	B	1.1811
272	H	B	0.0000
273	P	B	0.0000
274	V	B	0.0000
275	S	B	0.0000
276	T	B	0.0000
277	M	B	0.0000
278	V	B	0.0000
279	K	B	-2.3991
280	G	B	-1.7545
281	M	B	-0.9733
282	Y	B	-1.0434
283	G	B	-1.2683
284	I	B	0.0000
285	E	B	-2.9857
286	N	B	-2.3480
287	E	B	-1.6206
288	V	B	0.0000
289	F	B	0.0000
290	L	B	0.0000
291	S	B	0.0000
292	L	B	0.0000
293	P	B	0.0000
294	C	B	0.0000
295	I	B	0.8951
296	L	B	0.0000
297	N	B	0.0000
298	A	B	-1.6624
299	R	B	-2.4147
300	G	B	0.0000
301	L	B	0.0000
302	T	B	-0.6375
303	S	B	0.3024
304	V	B	0.6705
305	I	B	0.2069
306	N	B	-1.3067
307	Q	B	-1.5707
308	K	B	-2.5220
309	L	B	0.0000
310	K	B	-3.2106
311	D	B	-3.4584
312	D	B	-3.2187
313	E	B	0.0000
314	V	B	-2.0560
315	A	B	-2.1983
316	Q	B	-2.3919
317	L	B	0.0000
318	K	B	-2.6258
319	K	B	-2.8693
320	S	B	0.0000
321	A	B	0.0000
322	D	B	-3.2994
323	T	B	-1.9515
324	L	B	0.0000
325	W	B	-2.3848
326	D	B	-2.8299
327	I	B	-1.9491
328	Q	B	0.0000
329	K	B	-3.0457
330	D	B	-3.1370
331	L	B	-2.4270
332	K	B	-3.1115
333	D	B	-2.6489
334	L	B	-1.0762