Project name: 699fa33c60af923

Chain sequence(s)	A: MEEPQSDPSVEPPLSQETFSDLWKLLPENNVLSPLPSQAMDDLMLSPDDIEQWFTEDPGPDEAPRMPEAAPPVAPAPAAPTPAAPAPAPSWPLSSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKMFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRVEYLDDRNTFRHSVVVPYEPPEVGSDCTTIHYNYMCNSSCMGGMNRRPILTIITLEDSSGNLLGRNSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNTSSSPQPKKKPLDGEYFTLQIRGRERFEMFRELNEALELKDAQAGKEPGGSRAHSSHLKSKKGQSTSRHKKLMFKTEGPDSD
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	No
alphaCutter usage	A: MEEPQSDPSVEPPLSQETFSDLWKLLPENNVLSPLPSQAMDDLMLSPDDIEQWF TEDPGPDEAPRMPEAAPPVAPAPAAPTPAAPAPAPS WPLSSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKMFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRVEYLDDRNTFRHSVVVPYEPPEVGSDCTTIHYNYMCNSSCMGGMNRRPILTIITLEDSSGNLLGRNSFEVRVCACPGRDRRTEEENLRKKGEP HHELPPGSTKRALPNNTSSSPQPKKKPLDGEYFTLQIRGRERFEMFRELNEALELKDAQAGKEPGGSRAHSSHLKSKKGQSTSRHKKLMFKTEGPDSD ; (Red indicates removed residues)
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 A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB:      Running AlphaCutter                                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:18)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:51)

• Minimal score value: -4.4214
• Maximal score value: 2.0521
• Average score: -0.6926
• Total score value: -179.3879

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	-0.2343
2	E	A	-2.3692
3	E	A	-2.9120
4	P	A	-2.3862
5	Q	A	-2.4805
6	S	A	-1.9835
7	D	A	-2.1242
8	P	A	-1.1822
9	S	A	-0.4104
10	V	A	0.3981
11	E	A	-1.0196
12	P	A	-0.4735
13	P	A	-0.0291
14	L	A	0.6746
15	S	A	-0.4748
16	Q	A	-1.4765
17	E	A	-2.0585
18	T	A	-0.5732
19	F	A	0.3307
20	S	A	-0.5833
21	D	A	-1.0301
22	L	A	1.0161
23	W	A	1.4008
24	K	A	-0.4118
25	L	A	1.3772
26	L	A	1.1809
27	P	A	-0.5896
28	E	A	-2.1553
29	N	A	-1.9556
30	N	A	-1.0000
31	V	A	1.1090
32	L	A	1.9491
33	S	A	1.0429
34	P	A	0.9261
35	L	A	1.2535
36	P	A	-0.0105
37	S	A	-0.4468
38	Q	A	-1.1760
39	A	A	-0.9089
40	M	A	-0.3476
41	D	A	-1.7334
42	D	A	-1.0831
43	L	A	1.3688
44	M	A	1.6734
45	L	A	1.6149
46	S	A	0.0519
47	P	A	-1.0054
48	D	A	-2.5762
49	D	A	-2.2051
50	I	A	-0.1019
51	E	A	-1.6467
52	Q	A	-0.9319
53	W	A	1.3061
54	F	A	2.0521
91	W	A	1.6313
92	P	A	1.1727
93	L	A	1.6369
94	S	A	0.6419
95	S	A	0.2676
96	S	A	0.0655
97	V	A	0.7131
98	P	A	0.0087
99	S	A	-0.7848
100	Q	A	-1.4597
101	K	A	-1.9929
102	T	A	-1.0118
103	Y	A	-0.1011
104	Q	A	-0.6298
105	G	A	-0.0433
106	S	A	-0.3727
107	Y	A	-0.6225
108	G	A	-0.7777
109	F	A	0.0000
110	R	A	-0.7825
111	L	A	-0.1898
112	G	A	0.1457
113	F	A	0.5416
114	L	A	0.9522
115	H	A	-0.3854
116	S	A	-0.2304
117	G	A	-0.7125
118	T	A	-1.2722
119	A	A	-1.2796
120	K	A	-2.0692
121	S	A	-1.0682
122	V	A	-0.6086
123	T	A	-0.3926
124	C	A	0.0032
125	T	A	0.0000
126	Y	A	0.0137
127	S	A	0.0000
128	P	A	-0.5086
129	A	A	-0.3200
130	L	A	-0.1663
131	N	A	-0.7046
132	K	A	0.0000
133	M	A	0.0000
134	F	A	0.0000
135	C	A	0.0000
136	Q	A	-0.4379
137	L	A	-0.1863
138	A	A	-0.5704
139	K	A	-1.0601
140	T	A	-0.8417
141	C	A	0.0000
142	P	A	-0.2035
143	V	A	0.0000
144	Q	A	-0.1867
145	L	A	0.0000
146	W	A	-0.6960
147	V	A	-1.0638
148	D	A	-2.0575
149	S	A	-1.0022
150	T	A	-0.7019
151	P	A	0.0000
152	P	A	-0.4584
153	P	A	-0.8271
154	G	A	-1.0457
155	T	A	0.0000
156	R	A	-1.0272
157	V	A	0.0000
158	R	A	-0.4961
159	A	A	0.0000
160	M	A	0.0828
161	A	A	-0.0728
162	I	A	0.0000
163	Y	A	0.0000
164	K	A	-1.2784
165	Q	A	-1.4251
166	S	A	-1.2297
167	Q	A	-1.6882
168	H	A	-1.3166
169	M	A	-0.6368
170	T	A	-0.1305
171	E	A	-0.1780
172	V	A	0.0000
173	V	A	0.0000
174	R	A	-0.5086
175	R	A	0.0000
176	C	A	0.0000
177	P	A	-1.2325
178	H	A	-1.6405
179	H	A	-1.7745
180	E	A	-2.0598
181	R	A	-2.5606
182	C	A	-1.4862
183	S	A	-1.7372
184	D	A	-2.6273
185	S	A	-2.0703
186	D	A	-2.2563
187	G	A	-1.2264
188	L	A	0.0591
189	A	A	0.0000
190	P	A	-0.4749
191	P	A	-1.2707
192	Q	A	-0.9659
193	H	A	0.0000
194	L	A	0.0000
195	I	A	0.0000
196	R	A	0.0000
197	V	A	0.0000
198	E	A	-1.5823
199	G	A	-1.1203
200	N	A	-0.9257
201	L	A	0.1377
202	R	A	-1.6726
203	V	A	0.0000
204	E	A	-1.9390
205	Y	A	-1.0500
206	L	A	-1.1540
207	D	A	-2.5130
208	D	A	-2.6655
209	R	A	-3.0817
210	N	A	-2.5067
211	T	A	-1.3918
212	F	A	-0.7977
213	R	A	0.0000
214	H	A	-0.8407
215	S	A	-0.6028
216	V	A	0.0000
217	V	A	0.0000
218	V	A	0.0000
219	P	A	-1.4352
220	Y	A	-1.0156
221	E	A	-1.9471
222	P	A	-1.3941
223	P	A	-1.5519
224	E	A	-1.7346
225	V	A	0.3265
226	G	A	-0.5464
227	S	A	-1.2675
228	D	A	-2.1765
229	C	A	0.0000
230	T	A	0.0000
231	T	A	-0.5803
232	I	A	0.0000
233	H	A	-1.1607
234	Y	A	0.0000
235	N	A	-0.7319
236	Y	A	0.0000
237	M	A	0.0000
238	C	A	0.0000
239	N	A	-0.6149
240	S	A	0.0000
241	S	A	-1.2078
242	C	A	-0.5278
243	M	A	0.0565
244	G	A	-0.3783
245	G	A	0.0000
246	M	A	0.0000
247	N	A	-1.5749
248	R	A	-2.3850
249	R	A	-1.8107
250	P	A	-1.3245
251	I	A	0.0000
252	L	A	0.0000
253	T	A	0.0000
254	I	A	0.0000
255	I	A	0.0000
256	T	A	0.0000
257	L	A	0.0000
258	E	A	0.0000
259	D	A	-1.0451
260	S	A	-1.0367
261	S	A	-0.9537
262	G	A	-1.0529
263	N	A	-1.2799
264	L	A	-0.0615
265	L	A	0.0241
266	G	A	0.0000
267	R	A	-0.5942
268	N	A	-0.8158
269	S	A	-0.7163
270	F	A	0.0000
271	E	A	-0.5753
272	V	A	0.0000
273	R	A	-1.0227
274	V	A	0.0000
275	C	A	0.0000
276	A	A	-0.3616
277	C	A	-0.7720
278	P	A	0.0000
279	G	A	0.0000
280	R	A	-2.3889
281	D	A	0.0000
282	R	A	-1.7550
283	R	A	-2.2711
284	T	A	-1.9328
285	E	A	-1.9918
286	E	A	-2.2877
287	E	A	-2.7775
288	N	A	-2.7918
289	L	A	-2.2981
290	R	A	-4.0895
291	K	A	-4.4214
292	K	A	-3.8612
293	G	A	-3.3217
294	E	A	-3.5843
295	P	A	-2.0409