Project name: B225 Aggrescan

Chain sequence(s)	A: SDTGRPFVEMYSEIPEIIHMTEGRELVIPCRVTSPNITVTLKKFPLDTLIPDGKRIIWDSRKGFIISNATYKEIGLLTCEATVNGHLYKTNYLTHRQTNTIIDVVLSPSHGIELSVGEKLVLNCTARTELNVGIDFNWEYPSSKHQHKKLVNRDLKTQSGSEMKKFLSTLTIDGVTRSDQGLYTCAASSGLMTKKNSTFVRVHEKGGGGAGGGSEVQLVESGGGLVQPGGSLRLSCAASGRTFSNYAMAWFRQAPGKGLEWVAVISYAGGRTYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCAAVDSPLIATHPRGYDYWGQGTLVTVSSGGGGAGGGSEVQLVESGGGLVQPGGSLRLSCAASGIIFSINAMGWYRQAPGKRRELVADIMPYGSTEYADSVKGRFTISRDNSKNTLYLQMNSLRPEDTAVYYCHSYDPRGDDYWGQGTLVTVSSDKTHTCPPCPAPEAAGAPSVFLFPPKPKDTLMASRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLAQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNAYTQKSLSLSPGGGGGAGGGSEVQLVESGGGLVQPGGSLRLSCAASGFTFDDYAIGWFRQAPGKEREGVSSISSSGGSTYYADSVKGRFTISRDNSKNTVYLQMNSLRPEDTAVYYCAASITTAQALGVMPPYEYDSWGQGTLVTVSSGGGGAGGGSEVQLVESGGGLVQPGGSLRLSCAASGFTFREYYMSWARQAPGKGLEWVSGISVDGSFLDYADSVKGRFTISRDNAKNSLYLQMNSLRAEDTAVYYCARASGPQGLRWWAPRGQGTLVTVSS; B: SDTGRPFVEMYSEIPEIIHMTEGRELVIPCRVTSPNITVTLKKFPLDTLIPDGKRIIWDSRKGFIISNATYKEIGLLTCEATVNGHLYKTNYLTHRQTNTIIDVVLSPSHGIELSVGEKLVLNCTARTELNVGIDFNWEYPSSKHQHKKLVNRDLKTQSGSEMKKFLSTLTIDGVTRSDQGLYTCAASSGLMTKKNSTFVRVHEKGGGGAGGGSEVQLVESGGGLVQPGGSLRLSCAASGRTFSNYAMAWFRQAPGKGLEWVAVISYAGGRTYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCAAVDSPLIATHPRGYDYWGQGTLVTVSSGGGGAGGGSEVQLVESGGGLVQPGGSLRLSCAASGIIFSINAMGWYRQAPGKRRELVADIMPYGSTEYADSVKGRFTISRDNSKNTLYLQMNSLRPEDTAVYYCHSYDPRGDDYWGQGTLVTVSSDKTHTCPPCPAPEAAGAPSVFLFPPKPKDTLMASRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLAQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNAYTQKSLSLSPGGGGGAGGGSEVQLVESGGGLVQPGGSLRLSCAASGFTFDDYAIGWFRQAPGKEREGVSSISSSGGSTYYADSVKGRFTISRDNSKNTVYLQMNSLRPEDTAVYYCAASITTAQALGVMPPYEYDSWGQGTLVTVSSGGGGAGGGSEVQLVESGGGLVQPGGSLRLSCAASGFTFREYYMSWARQAPGKGLEWVSGISVDGSFLDYADSVKGRFTISRDNAKNSLYLQMNSLRAEDTAVYYCARASGPQGLRWWAPRGQGTLVTVSS
Selected Chain(s)	A,B
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:03)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:24:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:24:45)

• Minimal score value: -3.5033
• Maximal score value: 1.7253
• Average score: -0.7128
• Total score value: -1361.5052

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	S	A	-1.2682
2	D	A	-2.2743
3	T	A	-1.5134
4	G	A	-1.7431
5	R	A	-1.5880
6	P	A	0.0000
7	F	A	0.0000
8	V	A	-0.5033
9	E	A	-1.0843
10	M	A	-0.5192
11	Y	A	-0.3333
12	S	A	-0.7835
13	E	A	-1.0082
14	I	A	0.0080
15	P	A	-0.0403
16	E	A	-0.6383
17	I	A	0.0000
18	I	A	-0.4746
19	H	A	-1.3160
20	M	A	0.0000
21	T	A	-1.9779
22	E	A	-2.1447
23	G	A	-2.3350
24	R	A	-3.2458
25	E	A	-2.5850
26	L	A	0.0000
27	V	A	-0.2533
28	I	A	0.0000
29	P	A	-1.0244
30	C	A	0.0000
31	R	A	-2.0297
32	V	A	0.0000
33	T	A	-0.9734
34	S	A	-1.0011
35	P	A	-1.3649
36	N	A	-1.3167
37	I	A	-0.5319
38	T	A	-0.2177
39	V	A	-0.2303
40	T	A	0.2137
41	L	A	0.0000
42	K	A	-0.3087
43	K	A	0.0000
44	F	A	0.2812
45	P	A	0.1354
46	L	A	0.5335
47	D	A	-0.8618
48	T	A	-0.0489
49	L	A	0.4419
50	I	A	1.2855
51	P	A	-0.1631
52	D	A	-1.9725
53	G	A	-1.7094
54	K	A	-2.6738
55	R	A	-1.9000
56	I	A	0.0000
57	I	A	-0.1363
58	W	A	-0.0604
59	D	A	-1.0915
60	S	A	-1.7890
61	R	A	-2.7366
62	K	A	-2.1274
63	G	A	0.0000
64	F	A	0.0000
65	I	A	-0.3199
66	I	A	0.0000
67	S	A	-1.9202
68	N	A	-2.9061
69	A	A	0.0000
70	T	A	-1.3589
71	Y	A	-0.6340
72	K	A	-1.4499
73	E	A	0.0000
74	I	A	-0.3924
75	G	A	0.0000
76	L	A	0.2858
77	L	A	0.0000
78	T	A	-0.0611
79	C	A	0.0000
80	E	A	-0.2101
81	A	A	0.0000
82	T	A	-0.4138
83	V	A	-0.7751
84	N	A	-1.6053
85	G	A	-1.2500
86	H	A	-1.2770
87	L	A	0.0103
88	Y	A	-0.0889
89	K	A	-0.5206
90	T	A	0.0000
91	N	A	-0.4644
92	Y	A	0.0000
93	L	A	0.0000
94	T	A	0.0000
95	H	A	-0.7463
96	R	A	-1.2372
97	Q	A	-1.7763
98	T	A	-0.9893
99	N	A	-0.7914
100	T	A	0.0000
101	I	A	0.0000
102	I	A	0.0000
103	D	A	-0.9677
104	V	A	0.0000
105	V	A	0.3263
106	L	A	0.0000
107	S	A	-0.3386
108	P	A	-0.5429
109	S	A	-0.7828
110	H	A	-1.4956
111	G	A	-1.6429
112	I	A	0.0000
113	E	A	-2.8916
114	L	A	-2.5299
115	S	A	-2.5263
116	V	A	-2.0180
117	G	A	-2.2589
118	E	A	-2.8796
119	K	A	-2.9534
120	L	A	0.0000
121	V	A	-0.3645
122	L	A	0.0000
123	N	A	-0.1258
124	C	A	0.0000
125	T	A	-0.5586
126	A	A	0.0000
127	R	A	-1.0741
128	T	A	0.0000
129	E	A	0.0000
130	L	A	-0.7648
131	N	A	-1.1941
132	V	A	0.0000
133	G	A	-1.3443
134	I	A	-1.7250
135	D	A	-2.3036
136	F	A	0.0000
137	N	A	-2.0815
138	W	A	0.0000
139	E	A	-2.1895
140	Y	A	-0.7564
141	P	A	-0.7780
142	S	A	0.0000
143	S	A	-1.4728
144	K	A	-2.3761
145	H	A	-2.2137
146	Q	A	-2.7404
147	H	A	-2.8110
148	K	A	-2.3496
149	K	A	-2.0579
150	L	A	-0.3341
151	V	A	-0.4005
152	N	A	-2.0263
153	R	A	-2.5453
154	D	A	-3.0846
155	L	A	-2.3277
156	K	A	-2.7034
157	T	A	-2.1348
158	Q	A	-2.0868
159	S	A	-1.4289
160	G	A	-1.1778
161	S	A	-1.4897
162	E	A	-1.5114
163	M	A	-1.4743
164	K	A	-2.0997
165	K	A	-2.1621
166	F	A	0.0000
167	L	A	-1.0628
168	S	A	0.0000
169	T	A	0.0000
170	L	A	0.0000
171	T	A	-1.1616
172	I	A	0.0000
173	D	A	-3.5033
174	G	A	-2.4098
175	V	A	0.0000
176	T	A	-1.2048
177	R	A	-1.3914
178	S	A	-0.8708
179	D	A	0.0000
180	Q	A	0.0000
181	G	A	0.0000
182	L	A	-0.1606
183	Y	A	0.0000
184	T	A	0.0000
185	C	A	0.0000
186	A	A	0.0000
187	A	A	0.0000
188	S	A	-1.1843
189	S	A	0.0000
190	G	A	-0.5823
191	L	A	0.6203
192	M	A	-0.1251
193	T	A	-0.9433
194	K	A	-1.6582
195	K	A	-2.1882
196	N	A	-1.1389
197	S	A	-0.6154
198	T	A	0.0000
199	F	A	-0.3209
200	V	A	0.0000
201	R	A	-2.6869
202	V	A	0.0000
203	H	A	-3.0179
204	E	A	-3.1241
205	K	A	-3.0106
206	G	A	-2.1543
207	G	A	-1.7814
208	G	A	-1.5089
209	G	A	-1.4102
210	A	A	-0.7766
211	G	A	-1.0314
212	G	A	-1.2652
213	G	A	-1.3849
214	S	A	-1.5755
215	E	A	-1.4381
216	V	A	0.0000
217	Q	A	-0.7991
218	L	A	0.0000
219	V	A	1.2642
220	E	A	0.0000
221	S	A	-0.2177
222	G	A	-0.8676
223	G	A	0.0620
224	G	A	0.6130
225	L	A	1.3754
226	V	A	0.0000
227	Q	A	-1.3014
228	P	A	-1.6333
229	G	A	-1.5607
230	G	A	-1.0309
231	S	A	-1.3183
232	L	A	-1.1304
233	R	A	-2.1957
234	L	A	0.0000
235	S	A	-0.3926
236	C	A	0.0000
237	A	A	-0.1247
238	A	A	0.0000
239	S	A	-1.1588
240	G	A	-1.8068
241	R	A	-2.6786
242	T	A	-1.6516
243	F	A	0.0000
244	S	A	-0.9696
245	N	A	-1.2583
246	Y	A	0.0000
247	A	A	0.0000
248	M	A	0.0000
249	A	A	0.0000
250	W	A	0.0000
251	F	A	0.0000
252	R	A	0.0000
253	Q	A	-0.7456
254	A	A	-1.1229
255	P	A	-1.1398
256	G	A	-1.5306
257	K	A	-2.2756
258	G	A	-1.3686
259	L	A	-0.3838
260	E	A	-0.5701
261	W	A	0.0000
262	V	A	0.0000
263	A	A	0.0000
264	V	A	0.0000
265	I	A	0.0000
266	S	A	0.0000
267	Y	A	0.0532
268	A	A	-0.4853
269	G	A	-0.2810
270	G	A	0.0000
271	R	A	-0.2437
272	T	A	0.0000
273	Y	A	0.1916
274	Y	A	0.0000
275	A	A	0.0000
276	D	A	0.0000
277	S	A	-0.8454
278	V	A	0.0000
279	K	A	-0.6891
280	G	A	-0.8146
281	R	A	-0.9496
282	F	A	0.0000
283	T	A	-0.5392
284	I	A	0.0000
285	S	A	-0.4360
286	R	A	-0.9268
287	D	A	-1.6186
288	N	A	-1.6956
289	S	A	-1.6441
290	K	A	-2.4971
291	N	A	-2.2512
292	T	A	-1.1051
293	L	A	0.0000
294	Y	A	-0.6191
295	L	A	0.0000
296	Q	A	-1.3120
297	M	A	0.0000
298	N	A	-1.5077
299	S	A	-1.4464
300	L	A	0.0000
301	R	A	-2.2076
302	A	A	-1.7161
303	E	A	-2.2057
304	D	A	0.0000
305	T	A	-0.3450
306	A	A	0.0000
307	V	A	0.7860
308	Y	A	0.0000
309	Y	A	0.3757
310	C	A	0.0000
311	A	A	0.0000
312	A	A	0.0000
313	V	A	-1.2719
314	D	A	-2.1104
315	S	A	-1.1807
316	P	A	-0.5029
317	L	A	-0.3606
318	I	A	0.0000
319	A	A	-0.6130
320	T	A	0.0000
321	H	A	-1.0714
322	P	A	-1.1017
323	R	A	-1.9733
324	G	A	-1.6749
325	Y	A	0.0000
326	D	A	-2.1474
327	Y	A	-0.9703
328	W	A	-0.0751
329	G	A	-0.0281
330	Q	A	-0.7934
331	G	A	0.1081
332	T	A	0.6268
333	L	A	1.7048
334	V	A	0.0000
335	T	A	0.3439
336	V	A	0.0000
337	S	A	-1.2224
338	S	A	-1.6157
339	G	A	-1.5439
340	G	A	-1.3767
341	G	A	-1.3728
342	G	A	-1.4866
343	A	A	-1.1002
344	G	A	-1.0682
345	G	A	-0.9644
346	G	A	-1.0847
347	S	A	-1.7512
348	E	A	-2.5178
349	V	A	-1.0906
350	Q	A	-0.8304
351	L	A	0.0000
352	V	A	0.0000
353	E	A	0.0000
354	S	A	0.0000
355	G	A	0.0000
356	G	A	0.0000
357	G	A	0.2253
358	L	A	-0.0464
359	V	A	0.0000
360	Q	A	-2.0911
361	P	A	-1.7948
362	G	A	-1.3452
363	G	A	-1.0383
364	S	A	-0.8528
365	L	A	0.0000
366	R	A	-0.5719
367	L	A	0.0000
368	S	A	0.0000
369	C	A	0.0000
370	A	A	-0.5192
371	A	A	0.0000
372	S	A	-1.0896
373	G	A	-1.4209
374	I	A	0.0000
375	I	A	-0.3326
376	F	A	0.0000
377	S	A	-0.4814
378	I	A	0.0000
379	N	A	0.0000
380	A	A	0.2806
381	M	A	0.0000
382	G	A	0.0000
383	W	A	0.0000
384	Y	A	-0.0554
385	R	A	0.0000
386	Q	A	0.0000
387	A	A	-1.0877
388	P	A	-0.6895
389	G	A	-1.0995
390	K	A	-2.0394
391	R	A	-1.9035
392	R	A	0.0000
393	E	A	-1.3025
394	L	A	-0.1837
395	V	A	0.0000
396	A	A	0.0000
397	D	A	0.0000
398	I	A	0.0000
399	M	A	0.3369
400	P	A	0.2502
401	Y	A	0.7257
402	G	A	0.0303
403	S	A	0.0589
404	T	A	-0.1791
405	E	A	-0.7332
406	Y	A	-0.9132
407	A	A	-1.2959
408	D	A	-2.3673
409	S	A	-1.6758
410	V	A	0.0000
411	K	A	-2.1227
412	G	A	-1.5073
413	R	A	-1.4155
414	F	A	0.0000
415	T	A	-0.7361
416	I	A	0.0000
417	S	A	-0.4432
418	R	A	-0.8549
419	D	A	-1.5669
420	N	A	-1.5195
421	S	A	-1.5991
422	K	A	-2.3776
423	N	A	-1.7122
424	T	A	0.0000
425	L	A	0.0000
426	Y	A	-0.3249
427	L	A	0.0000
428	Q	A	-0.7946
429	M	A	0.0000
430	N	A	-1.2832
431	S	A	-1.2045
432	L	A	0.0000
433	R	A	-2.2280
434	P	A	-1.8882
435	E	A	-2.3218
436	D	A	0.0000
437	T	A	0.0000
438	A	A	0.0000
439	V	A	0.1164
440	Y	A	0.0000
441	Y	A	0.0000
442	C	A	0.0000
443	H	A	0.0000
444	S	A	0.0000
445	Y	A	0.3445
446	D	A	0.0000
447	P	A	-0.2271
448	R	A	-0.5866
449	G	A	0.0000
450	D	A	0.0000
451	D	A	-0.5794
452	Y	A	0.0000
453	W	A	0.0000
454	G	A	0.0000
455	Q	A	-0.6391
456	G	A	-0.1776
457	T	A	0.0000
458	L	A	0.2991
459	V	A	0.0000
460	T	A	-0.3577
461	V	A	0.0000
462	S	A	-1.9381
463	S	A	-2.1066
464	D	A	-3.1350
465	K	A	-3.0149
466	T	A	-2.0106
467	H	A	-1.7088
468	T	A	-1.0959
469	C	A	-0.5231
470	P	A	-0.6134
471	P	A	-0.2741
472	C	A	-0.1504
473	P	A	-0.7998
474	A	A	-0.6366
475	P	A	-1.2178
476	E	A	-1.7168
477	A	A	-0.9363
478	A	A	-0.4342
479	G	A	-0.0017
480	A	A	-0.7546
481	P	A	0.0000
482	S	A	0.0000
483	V	A	0.0000
484	F	A	0.0000
485	L	A	0.0000
486	F	A	-0.2959
487	P	A	-0.7268
488	P	A	0.0000
489	K	A	-2.4641
490	P	A	-1.4568
491	K	A	-1.2891
492	D	A	0.0000
493	T	A	0.0000
494	L	A	0.0000
495	M	A	-0.3276
496	A	A	-0.4733
497	S	A	-0.5847
498	R	A	-1.4731
499	T	A	-0.9368
500	P	A	0.0000
501	E	A	-1.1969
502	V	A	0.0000
503	T	A	-0.3986
504	C	A	0.0000
505	V	A	0.0000
506	V	A	0.0000
507	V	A	0.0000
508	D	A	0.0000
509	V	A	0.0000
510	S	A	-1.8626
511	H	A	-2.5218
512	E	A	-2.9946
513	D	A	-2.6200
514	P	A	-2.5689
515	E	A	-3.1005
516	V	A	-2.0250
517	K	A	-2.2652
518	F	A	-1.3371
519	N	A	-1.1694
520	W	A	0.0000
521	Y	A	-0.3531
522	V	A	-0.2044
523	D	A	-0.8768
524	G	A	-0.2979
525	V	A	0.7442
526	E	A	-1.0383
527	V	A	-0.7903
528	H	A	-1.9874
529	N	A	-2.2254
530	A	A	-1.8546
531	K	A	-2.3503
532	T	A	-1.7826
533	K	A	-1.8968
534	P	A	-2.0643
535	R	A	-3.0827
536	E	A	-3.0486
537	E	A	-2.8393
538	Q	A	-1.0614
539	Y	A	0.4391
540	N	A	0.0000
541	S	A	-0.6227
542	T	A	0.0000
543	Y	A	-1.9525
544	R	A	-1.7375
545	V	A	0.0000
546	V	A	0.0000
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911	N	B	-1.6766
912	S	B	-1.0506
913	L	B	0.0000
914	Y	B	-0.5750
915	L	B	0.0000
916	Q	B	-1.3406
917	M	B	0.0000
918	N	B	-1.5359
919	S	B	-1.2825
920	L	B	0.0000
921	R	B	-2.2459
922	A	B	-1.8283
923	E	B	-2.7001
924	D	B	0.0000
925	T	B	-0.6498
926	A	B	0.0000
927	V	B	0.0000
928	Y	B	0.0000
929	Y	B	0.0000
930	C	B	0.0000
931	A	B	0.0000
932	R	B	0.0000
933	A	B	0.0000
934	S	B	0.0000
935	G	B	-0.7776
936	P	B	-0.8001
937	Q	B	-1.1203
938	G	B	-0.6778
939	L	B	-0.1694
940	R	B	-0.1741
941	W	B	0.4297
942	W	B	0.3636
943	A	B	0.0000
944	P	B	0.0000
945	R	B	0.0000
946	G	B	0.0000
947	Q	B	0.0790
948	G	B	0.0000
949	T	B	0.0000
950	L	B	0.1823
951	V	B	0.0000
952	T	B	0.0000
953	V	B	0.0000
954	S	B	-0.9171
955	S	B	-0.9135