Project name: query_structure

Chain sequence(s)	A: MAGAQAQSRDRTNSKRYRSRVNIGLAFGRWRAMKSANGMKSDEEVAQRLLDAMKRLPSSSDSLGASDKKIKFSQSEVQTLIEQEVRSVLKNNETRLQGLYETIQHLERQVDYESSIKKLEARVNTVSERAEAALAYMAKKKKKSPLPSLVNVEIMRSESEDESKETRVPQKKMSMEHIDSKSGELNNLMETKQMAVDKMQAEKKALTAAVEDLNEERSPPPYGSPECKKEPDNTEVSMQLEEPKVKEECSSSGHSNCPERADLNQDKPLYPPLPATTFPSVCSIEAASYTIPQRPEVRLALIRNPPSLSVLWNVSQKEPSAPPMDSYSLYITMEKVKDSGVFPNWISVGEVKAIDLPMCVMISKYKPGRKVCVSVVGKDIFGRYGPYSEVVTADIPDTL
Selected Chain(s)	A
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 A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:48)

• Minimal score value: -4.7174
• Maximal score value: 2.422
• Average score: -1.1803
• Total score value: -470.951

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	0.7207
2	A	A	-0.1641
3	G	A	-0.7318
4	A	A	-1.0452
5	Q	A	-2.3469
6	A	A	-2.4436
7	Q	A	-3.2548
8	S	A	-3.1783
9	R	A	-4.2563
10	D	A	-4.7174
11	R	A	-4.5917
12	T	A	-3.4213
13	N	A	-3.3740
14	S	A	-3.1649
15	K	A	-4.2030
16	R	A	-3.7312
17	Y	A	-1.5463
18	R	A	-2.8246
19	S	A	-2.1685
20	R	A	-2.0858
21	V	A	0.1694
22	N	A	-0.4729
23	I	A	0.2847
24	G	A	0.5541
25	L	A	1.2087
26	A	A	0.0494
27	F	A	0.0534
28	G	A	-1.1192
29	R	A	-1.9994
30	W	A	-1.4921
31	R	A	-2.6337
32	A	A	-1.6689
33	M	A	-1.2827
34	K	A	-2.3559
35	S	A	-1.5774
36	A	A	-0.7561
37	N	A	-1.3010
38	G	A	-1.3656
39	M	A	0.0000
40	K	A	-2.7291
41	S	A	-2.5928
42	D	A	-3.5785
43	E	A	-3.5904
44	E	A	-3.0654
45	V	A	0.0000
46	A	A	-1.7529
47	Q	A	-2.0483
48	R	A	-1.8583
49	L	A	-0.4208
50	L	A	0.3969
51	D	A	-0.8474
52	A	A	-0.3918
53	M	A	0.2336
54	K	A	-1.4920
55	R	A	-1.5289
56	L	A	0.3164
57	P	A	-0.6165
58	S	A	-0.7779
59	S	A	-0.7077
60	S	A	-1.1766
61	D	A	-1.8660
62	S	A	-0.5480
63	L	A	0.5802
64	G	A	-0.3025
65	A	A	-0.6261
66	S	A	-1.7147
67	D	A	-2.8750
68	K	A	-3.0826
69	K	A	-2.4988
70	I	A	0.0687
71	K	A	-1.0368
72	F	A	0.7228
73	S	A	-0.4581
74	Q	A	-1.4119
75	S	A	-0.9548
76	E	A	-0.9513
77	V	A	0.0029
78	Q	A	-1.2772
79	T	A	-0.8879
80	L	A	-0.0184
81	I	A	-0.1118
82	E	A	-1.6480
83	Q	A	-1.8901
84	E	A	-1.8454
85	V	A	-0.6076
86	R	A	-2.2092
87	S	A	-1.8137
88	V	A	-0.6151
89	L	A	-0.9838
90	K	A	-2.8055
91	N	A	-2.5952
92	N	A	-2.8540
93	E	A	-3.1471
94	T	A	-2.4395
95	R	A	-2.6283
96	L	A	-1.2824
97	Q	A	-1.5422
98	G	A	-0.9841
99	L	A	0.5901
100	Y	A	0.6245
101	E	A	-1.3745
102	T	A	-0.5894
103	I	A	-0.2695
104	Q	A	-2.3102
105	H	A	-2.5692
106	L	A	-2.1013
107	E	A	-3.4010
108	R	A	-3.7114
109	Q	A	-2.7918
110	V	A	-1.9751
111	D	A	-2.5763
112	Y	A	-1.1419
113	E	A	-1.8508
114	S	A	-1.7088
115	S	A	-0.9960
116	I	A	-0.6614
117	K	A	-2.6331
118	K	A	-2.5424
119	L	A	-1.1156
120	E	A	-2.2616
121	A	A	-2.0018
122	R	A	-2.1004
123	V	A	-0.9029
124	N	A	-2.0991
125	T	A	-1.7257
126	V	A	-0.9762
127	S	A	-1.8512
128	E	A	-3.2128
129	R	A	-2.7449
130	A	A	-1.6456
131	E	A	-2.1015
132	A	A	-0.9651
133	A	A	-0.1151
134	L	A	0.7065
135	A	A	0.2525
136	Y	A	0.5939
137	M	A	-0.2532
138	A	A	-1.4597
139	K	A	-3.2652
140	K	A	-3.8280
141	K	A	-4.1596
142	K	A	-4.3082
143	K	A	-3.9992
144	S	A	-2.4274
145	P	A	-0.6976
146	L	A	1.0244
147	P	A	0.8325
148	S	A	1.1289
149	L	A	2.3365
150	V	A	1.9516
151	N	A	0.4577
152	V	A	1.3014
153	E	A	0.0084
154	I	A	1.5128
155	M	A	0.7732
156	R	A	-1.5767
157	S	A	-1.8862
158	E	A	-3.0596
159	S	A	-2.9848
160	E	A	-3.6903
161	D	A	-3.9874
162	E	A	-3.6001
163	S	A	-2.7457
164	K	A	-3.1460
165	E	A	-3.1959
166	T	A	-1.9495
167	R	A	-1.4396
168	V	A	0.4889
169	P	A	-0.8999
170	Q	A	-2.0940
171	K	A	-2.9392
172	K	A	-2.2320
173	M	A	-0.5159
174	S	A	-0.5440
175	M	A	0.1767
176	E	A	-1.5818
177	H	A	-1.6081
178	I	A	-0.1708
179	D	A	-2.3396
180	S	A	-2.2009
181	K	A	-2.6172
182	S	A	-2.0180
183	G	A	-2.1019
184	E	A	-2.8789
185	L	A	-1.0504
186	N	A	-2.2695
187	N	A	-2.5679
188	L	A	-0.6811
189	M	A	-0.8344
190	E	A	-2.2336
191	T	A	-1.2914
192	K	A	-1.9796
193	Q	A	-1.5017
194	M	A	-0.5920
195	A	A	-0.8643
196	V	A	-0.8192
197	D	A	-1.9649
198	K	A	-2.7337
199	M	A	-1.9703
200	Q	A	-2.6510
201	A	A	-2.7043
202	E	A	-3.1933
203	K	A	-3.3277
204	K	A	-2.7233
205	A	A	-1.1815
206	L	A	-0.1508
207	T	A	-0.7263
208	A	A	-0.8237
209	A	A	-0.1907
210	V	A	0.4437
211	E	A	-2.2625
212	D	A	-2.8357
213	L	A	-1.3889
214	N	A	-3.1398
215	E	A	-4.1970
216	E	A	-4.1687
217	R	A	-3.7097
218	S	A	-2.4976
219	P	A	-1.1810
220	P	A	-0.4716
221	P	A	0.0580
222	Y	A	0.8233
223	G	A	-0.0081
224	S	A	-0.7194
225	P	A	-1.4045
226	E	A	-2.0178
227	C	A	-1.4855
228	K	A	-3.0018
229	K	A	-3.3400
230	E	A	-3.4349
231	P	A	-2.5853
232	D	A	-2.9059
233	N	A	-2.6374
234	T	A	-1.6107
235	E	A	-1.2848
236	V	A	0.9884
237	S	A	0.4527
238	M	A	1.1181
239	Q	A	-0.3670
240	L	A	-0.0644
241	E	A	-2.2266
242	E	A	-2.9086
243	P	A	-2.0271
244	K	A	-1.7789
245	V	A	-0.3414
246	K	A	-2.5590
247	E	A	-3.0591
248	E	A	-2.7842
249	C	A	-0.7350
250	S	A	-0.4192
251	S	A	-0.3677
252	S	A	-0.8158
253	G	A	-1.1581
254	H	A	-1.6731
255	S	A	-1.2882
256	N	A	-1.2950
257	C	A	-0.4335
258	P	A	-1.4903
259	E	A	-2.9395
260	R	A	-2.9868
261	A	A	-1.8881
262	D	A	-2.0602
263	L	A	-0.7733
264	N	A	-2.3923
265	Q	A	-2.8936
266	D	A	-3.2310
267	K	A	-2.6084
268	P	A	-0.6278
269	L	A	0.9400
270	Y	A	0.6832
271	P	A	0.0970
272	P	A	-0.0441
273	L	A	0.3148
274	P	A	0.0818
275	A	A	0.2835
276	T	A	0.4707
277	T	A	0.8631
278	F	A	2.2186
279	P	A	1.5659
280	S	A	1.2456
281	V	A	2.4220
282	C	A	1.8565
283	S	A	1.0527
284	I	A	1.5536
285	E	A	-0.4425
286	A	A	0.0000
287	A	A	0.5067
288	S	A	0.0002
289	Y	A	0.3208
290	T	A	0.4004
291	I	A	0.8999
292	P	A	0.0000
293	Q	A	-1.6510
294	R	A	-2.5689
295	P	A	0.0000
296	E	A	-2.5585
297	V	A	-1.6704
298	R	A	-1.7172
299	L	A	-0.1064
300	A	A	-0.0019
301	L	A	-0.0410
302	I	A	-0.4012
303	R	A	-1.9934
304	N	A	-2.0545
305	P	A	-1.3728
306	P	A	-1.2158
307	S	A	0.0000
308	L	A	0.0000
309	S	A	0.5548
310	V	A	0.0000
311	L	A	-0.0290
312	W	A	0.0000
313	N	A	-1.9417
314	V	A	-1.9182
315	S	A	-1.9203
316	Q	A	-2.5119
317	K	A	-2.8988
318	E	A	-2.2446
319	P	A	-1.2640
320	S	A	-0.5465
321	A	A	-0.5317
322	P	A	0.0000
323	P	A	0.6453
324	M	A	0.5513
325	D	A	0.2698
326	S	A	0.0000
327	Y	A	0.0000
328	S	A	0.0000
329	L	A	0.0000
330	Y	A	0.4172
331	I	A	0.0000
332	T	A	0.0000
333	M	A	-0.8620
334	E	A	0.0000
335	K	A	-1.6582
336	V	A	-0.4413
337	K	A	-2.5430
338	D	A	-2.7945
339	S	A	-1.0991
340	G	A	-0.9195
341	V	A	0.4176
342	F	A	0.0000
343	P	A	-0.3867
344	N	A	-1.0775
345	W	A	0.0000
346	I	A	1.2757
347	S	A	0.2926
348	V	A	0.1972
349	G	A	-0.7681
350	E	A	-2.0978
351	V	A	-0.9345
352	K	A	-1.5261
353	A	A	-0.2220
354	I	A	0.7958
355	D	A	-0.7981
356	L	A	-0.2811
357	P	A	-0.3775
358	M	A	0.0000
359	C	A	0.8320
360	V	A	1.1585
361	M	A	0.9144
362	I	A	0.0000
363	S	A	-0.9854
364	K	A	-1.9650
365	Y	A	-1.7218
366	K	A	-2.8425
367	P	A	-2.3719
368	G	A	-2.4900
369	R	A	-3.0345
370	K	A	-2.6353
371	V	A	0.0000
372	C	A	0.0000
373	V	A	0.0000
374	S	A	0.0000
375	V	A	0.0000
376	V	A	0.0000
377	G	A	0.0000
378	K	A	-0.0661
379	D	A	0.0000
380	I	A	1.9864
381	F	A	1.6540
382	G	A	1.3940
383	R	A	0.0000
384	Y	A	0.7433
385	G	A	-0.0152
386	P	A	-0.7639
387	Y	A	-0.9015
388	S	A	0.0000
389	E	A	-2.0742
390	V	A	-0.4810
391	V	A	-0.4648
392	T	A	-0.7642
393	A	A	-1.2428
394	D	A	-2.6674
395	I	A	0.0000
396	P	A	-1.6586
397	D	A	-2.2804
398	T	A	-0.8069
399	L	A	-0.2707