Project name: query_structure

Chain sequence(s)	A: KTLARYLKPYWIFAVLAPLFMVVEVICDLSQPTLLARIVDEGIARGDFSLVLKTGILMLIVALIGAVGGIGCTVFASYASQNFGADLRRDLFRKVLSFSISNVNRFHTSSLITRLTNDVTQLQNLVMMLLRIVVRAPLLFVGGIVMAVSINVKLSSVLIFLIPPIVLLFVWLTKKGNPLFRKIQESTDEVNRVVRENLLGVRVVRAFRREEYENENFRKANESLRRSIISAFSLIVFALPLFIFIVNMGMIAVLWFGGVLVRNNQMEIGSIMAYTNYLMQIMFSLMMIGNILNFIVRASASAKRVLEVLNEKPAIEEADNALALPNVEGSVSFENVEFRYFENTDPVLSGVNFSVKPGSLVAVLGETGSGKSTLMNLIPRLIDPERGRVEVDELDVRTVKLKDLRGHISAVPQETVLFSGTIKENLKWGREDATDDEIVEAAKIAQIHDFIISLPEGYDSRVERGGRNFSGGQKQRLSIARALVKKPKVLILDDCTSSVDPITEKRILDGLKRYTKGCTTFIITQKIPTALLADKILVLHEGKVAGFGTHKELLEHCKPYREIYESQF; C: SKTLARYLKPYWIFAVLAPLFMVVEVICDLSQPTLLARIVDEGIARGDFSLVLKTGILMLIVALIGAVGGIGCTVFASYASQNFGADLRRDLFRKVLSFSISNVNRFHTSSLITRLTNDVTQLQNLVMMLLRIVVRAPLLFVGGIVMAVSINVKLSSVLIFLIPPIVLLFVWLTKKGNPLFRKIQESTDEVNRVVRENLLGVRVVRAFRREEYENENFRKANESLRRSIISAFSLIVFALPLFIFIVNMGMIAVLWFGGVLVRNNQMEIGSIMAYTNYLMQIMFSLMMIGNILNFIVRASASAKRVLEVLNEKPAIEEADNALALPNVEGSVSFENVEFRYFENTDPVLSGVNFSVKPGSLVAVLGETGSGKSTLMNLIPRLIDPERGRVEVDELDVRTVKLKDLRGHISAVPQETVLFSGTIKENLKWGREDATDDEIVEAAKIAQIHDFIISLPEGYDSRVERGGRNFSGGQKQRLSIARALVKKPKVLILDDCTSSVDPITEKRILDGLKRYTKGCTTFIITQKIPTALLADKILVLHEGKVAGFGTHKELLEHCKPYREIYESQF; B: TATLRRLLGYLRPHTFTLIMVFVFVTVSSILGVLSPYLIGKTIDVVFVPRRFDLLPRYMLILGTIYALTSLLFWLQGKIMLTLSQDVVFRLRKELFEKLQRVPVGFFDRTPHGDIISRVINDVDNINNVLGNSIIQFFSGIVTLAGAVIMMFRVNVILSLVTLSIVPLTVLITQIVSSQTRKYFYENQRVLGQLNGIIEEDISGLTVIKLFTREEKEMEKFDRVNESLRKVGTKAQIFSGVLPPLMNMVNNLGFALISGFGGWLALKDIITVGTIATFIGYSRQFTRPLNELSNQFNMIQMALASAERIFEILDLEEEKDDPDAVELREVRGEIEFKNVWFSYDKKKPVLKDITFHIKPGQKVALVGPTGSGKTTIVNLLMRFYDVDRGQILVDGIDIRKIKRSSLRSSIGIVLQDTILFSTTVKENLKYGNPGATDEEIKEAAKLTHSDHFIKHLPEGYETVLTDNGEDLSQGQRQLLAITRAFLANPKILILDAATSNVDTKTEKSIQAAMWKLMEGKTSIIIAHRLNTIKNADLIIVLRDGEIVEMGKHDELIQKRGFYYELFTSQY; E: QVQLVESGGGSVQAGGSLRLSCAASGNIHHISYLGWFRQAPGKEREGVAALWTKDGNTYYADSVKGRFTVSLDNAKNTGYLQMNSLKPEDTALYYCAAADTGSDTPLWDWVYWYWGQGTQVTVS; D: LKNPTATLRRLLGYLRPHTFTLIMVFVFVTVSSILGVLSPYLIGKTIDVVFVPRRFDLLPRYMLILGTIYALTSLLFWLQGKIMLTLSQDVVFRLRKELFEKLQRVPVGFFDRTPHGDIISRVINDVDNINNVLGNSIIQFFSGIVTLAGAVIMMFRVNVILSLVTLSIVPLTVLITQIVSSQTRKYFYENQRVLGQLNGIIEEDISGLTVIKLFTREEKEMEKFDRVNESLRKVGTKAQIFSGVLPPLMNMVNNLGFALISGFGGWLALKDIITVGTIATFIGYSRQFTRPLNELSNQFNMIQMALASAERIFEILDLEEEKDDPDAVELREVRGEIEFKNVWFSYDKKKPVLKDITFHIKPGQKVALVGPTGSGKTTIVNLLMRFYDVDRGQILVDGIDIRKIKRSSLRSSIGIVLQDTILFSTTVKENLKYGNPGATDEEIKEAAKLTHSDHFIKHLPEGYETVLTDNGEDLSQGQRQLLAITRAFLANPKILILDAATSNVDTKTEKSIQAAMWKLMEGKTSIIIAHRLNTIKNADLIIVLRDGEIVEMGKHDELIQKRGFYYELFTSQY; F: QVQLVESGGGSVQAGGSLRLSCAASGNIHHISYLGWFRQAPGKEREGVAALWTKDGNTYYADSVKGRFTVSLDNAKNTGYLQMNSLKPEDTALYYCAAADTGSDTPLWDWVYWYWGQGTQVTVS
Selected Chain(s)	A,C,B,E,D,F
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                                        (00:00:04)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:46:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:47:14)

• Minimal score value: -4.5186
• Maximal score value: 3.5449
• Average score: -0.4689
• Total score value: -1185.8903

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
2	K	A	-2.0230
3	T	A	-1.2892
4	L	A	0.0000
5	A	A	-1.7108
6	R	A	-2.7234
7	Y	A	0.0000
8	L	A	-0.7912
9	K	A	-1.6904
10	P	A	-0.6085
11	Y	A	0.8949
12	W	A	2.0344
13	I	A	3.1074
14	F	A	2.7211
15	A	A	0.0000
16	V	A	3.1209
17	L	A	2.4950
18	A	A	0.0000
19	P	A	0.0000
20	L	A	2.2054
21	F	A	1.9512
22	M	A	0.0000
23	V	A	1.5232
24	V	A	1.8165
25	E	A	1.2589
26	V	A	0.0000
27	I	A	2.1561
28	C	A	0.0000
29	D	A	-0.8030
30	L	A	0.8274
31	S	A	0.4121
32	Q	A	-0.2119
33	P	A	-0.3400
34	T	A	-0.2668
35	L	A	0.0904
36	L	A	0.0000
37	A	A	-0.9802
38	R	A	-1.5189
39	I	A	0.0000
40	V	A	0.0000
41	D	A	-2.3696
42	E	A	-1.9516
43	G	A	0.0000
44	I	A	0.0000
45	A	A	0.0000
46	R	A	-0.4530
47	G	A	0.0460
48	D	A	0.0000
49	F	A	1.7931
50	S	A	0.1840
51	L	A	0.3468
52	V	A	1.2098
53	L	A	1.9653
54	K	A	0.2851
55	T	A	0.0000
56	G	A	1.6317
57	I	A	2.7424
58	L	A	2.0917
59	M	A	0.0000
60	L	A	2.3356
61	I	A	2.8754
62	V	A	2.2454
63	A	A	1.4743
64	L	A	2.4523
65	I	A	3.0289
66	G	A	1.6452
67	A	A	0.0000
68	V	A	2.7234
69	G	A	0.0000
70	G	A	0.0000
71	I	A	1.6482
72	G	A	1.4603
73	C	A	0.0000
74	T	A	0.9092
75	V	A	1.2303
76	F	A	1.8025
77	A	A	0.0000
78	S	A	0.0000
79	Y	A	0.5612
80	A	A	0.0000
81	S	A	0.0000
82	Q	A	0.0000
83	N	A	0.0000
84	F	A	0.0000
85	G	A	0.0000
86	A	A	0.0000
87	D	A	-0.9905
88	L	A	0.0000
89	R	A	0.0000
90	R	A	-1.9576
91	D	A	-1.8143
92	L	A	0.0000
93	F	A	0.0000
94	R	A	-2.1079
95	K	A	-1.7551
96	V	A	0.0000
97	L	A	0.0000
98	S	A	-1.0015
99	F	A	0.0000
100	S	A	0.3848
101	I	A	1.3450
102	S	A	0.0233
103	N	A	0.0000
104	V	A	0.0000
105	N	A	-1.5786
106	R	A	-2.3049
107	F	A	0.0000
108	H	A	-2.1588
109	T	A	-0.9302
110	S	A	0.0000
111	S	A	0.0000
112	L	A	0.0000
113	I	A	0.0000
114	T	A	0.0000
115	R	A	0.0000
116	L	A	0.0000
117	T	A	0.0000
118	N	A	-0.2285
119	D	A	0.0000
120	V	A	0.0000
121	T	A	-0.3057
122	Q	A	0.0000
123	L	A	0.0000
124	Q	A	-0.3333
125	N	A	-0.5160
126	L	A	0.1748
127	V	A	0.0000
128	M	A	0.1468
129	M	A	0.3245
130	L	A	0.9705
131	L	A	0.0000
132	R	A	0.3198
133	I	A	0.8731
134	V	A	1.7430
135	V	A	1.3778
136	R	A	0.6698
137	A	A	0.0000
138	P	A	1.1069
139	L	A	1.4590
140	L	A	0.0000
141	F	A	1.9572
142	V	A	2.6956
143	G	A	1.8321
144	G	A	0.0000
145	I	A	2.6996
146	V	A	3.2151
147	M	A	2.1767
148	A	A	0.0000
149	V	A	2.2520
150	S	A	1.4982
151	I	A	1.0742
152	N	A	0.0000
153	V	A	1.7530
154	K	A	-0.5231
155	L	A	0.0000
156	S	A	1.4262
157	S	A	1.2007
158	V	A	1.4751
159	L	A	0.0000
160	I	A	3.1010
161	F	A	3.0474
162	L	A	0.0000
163	I	A	2.2574
164	P	A	1.6048
165	P	A	1.4570
166	I	A	0.0000
167	V	A	2.8057
168	L	A	2.9499
169	L	A	0.0000
170	F	A	1.7918
171	V	A	2.3369
172	W	A	0.8909
173	L	A	0.0000
174	T	A	-0.3629
175	K	A	-1.8045
176	K	A	-1.7041
177	G	A	0.0000
178	N	A	-1.7832
179	P	A	-1.4768
180	L	A	-1.1387
181	F	A	0.0000
182	R	A	-2.2635
183	K	A	-2.2977
184	I	A	-1.5618
185	Q	A	0.0000
186	E	A	-2.5741
187	S	A	-2.0466
188	T	A	0.0000
189	D	A	-1.8280
190	E	A	-2.3081
191	V	A	0.0000
192	N	A	0.0000
193	R	A	-1.5100
194	V	A	-0.9974
195	V	A	0.0000
196	R	A	0.0000
197	E	A	-0.4079
198	N	A	0.0000
199	L	A	0.0000
200	L	A	0.0888
201	G	A	-0.0270
202	V	A	0.0000
203	R	A	-0.2338
204	V	A	0.0000
205	V	A	0.0000
206	R	A	0.0000
207	A	A	0.0000
208	F	A	0.0000
209	R	A	-1.0705
210	R	A	-1.0631
211	E	A	-1.6026
212	E	A	-2.1588
213	Y	A	-0.9747
214	E	A	0.0000
215	N	A	-1.8473
216	E	A	-2.1417
217	N	A	-1.6423
218	F	A	0.0000
219	R	A	-2.2908
220	K	A	-2.6587
221	A	A	0.0000
222	N	A	0.0000
223	E	A	-1.6675
224	S	A	-1.7353
225	L	A	0.0000
226	R	A	-1.0657
227	R	A	-1.9411
228	S	A	-1.1965
229	I	A	-0.1315
230	I	A	0.0802
231	S	A	-0.1215
232	A	A	0.0000
233	F	A	1.1090
234	S	A	0.7241
235	L	A	0.0000
236	I	A	0.9870
237	V	A	0.0000
238	F	A	1.9189
239	A	A	0.0000
240	L	A	1.5655
241	P	A	0.0000
242	L	A	1.7958
243	F	A	0.0000
244	I	A	1.2807
245	F	A	1.5770
246	I	A	0.9438
247	V	A	0.0000
248	N	A	0.4226
249	M	A	0.5125
250	G	A	0.0000
251	M	A	0.0000
252	I	A	0.8259
253	A	A	0.8354
254	V	A	0.0000
255	L	A	0.0000
256	W	A	1.3643
257	F	A	0.8114
258	G	A	0.0000
259	G	A	0.0000
260	V	A	-0.1134
261	L	A	0.0000
262	V	A	0.0000
263	R	A	-3.0881
264	N	A	-2.9256
265	N	A	-3.2193
266	Q	A	-3.0030
267	M	A	0.0000
268	E	A	-2.1159
269	I	A	-0.6817
270	G	A	-0.3686
271	S	A	-0.3307
272	I	A	0.0000
273	M	A	0.2573
274	A	A	0.2079
275	Y	A	0.0000
276	T	A	-0.2081
277	N	A	-0.8729
278	Y	A	0.4622
279	L	A	0.0000
280	M	A	0.2845
281	Q	A	0.3520
282	I	A	0.0000
283	M	A	0.0000
284	F	A	1.4575
285	S	A	0.0000
286	L	A	0.0000
287	M	A	0.8633
288	M	A	0.7367
289	I	A	0.9773
290	G	A	0.0000
291	N	A	0.1033
292	I	A	0.9400
293	L	A	0.9340
294	N	A	0.0819
295	F	A	0.3073
296	I	A	0.6976
297	V	A	0.0000
298	R	A	-0.9358
299	A	A	0.0000
300	S	A	-0.6480
301	A	A	0.0000
302	S	A	0.0000
303	A	A	-0.9337
304	K	A	-1.4025
305	R	A	0.0000
306	V	A	0.0000
307	L	A	-0.8266
308	E	A	-1.2687
309	V	A	0.0000
310	L	A	-1.3211
311	N	A	-1.8493
312	E	A	-1.9252
313	K	A	-2.5244
314	P	A	-1.4553
315	A	A	-0.5914
316	I	A	0.0000
317	E	A	-2.8650
318	E	A	-2.6310
319	A	A	-2.1417
320	D	A	-2.6997
321	N	A	-1.9952
322	A	A	-1.0125
323	L	A	0.4420
324	A	A	-0.1765
325	L	A	0.0000
326	P	A	-1.0699
327	N	A	-1.9702
328	V	A	0.0000
329	E	A	-2.8792
330	G	A	0.0000
331	S	A	-1.8978
332	V	A	0.0000
333	S	A	-1.8607
334	F	A	0.0000
335	E	A	-3.7652
336	N	A	-3.5112
337	V	A	0.0000
338	E	A	0.0000
339	F	A	0.0000
340	R	A	-1.1513
341	Y	A	0.3304
342	F	A	0.3196
343	E	A	-2.1192
344	N	A	-2.0365
345	T	A	-1.5683
346	D	A	-2.2061
347	P	A	-1.6640
348	V	A	-0.5016
349	L	A	0.0000
350	S	A	-2.0462
351	G	A	-2.1588
352	V	A	0.0000
353	N	A	-2.8749
354	F	A	0.0000
355	S	A	-1.3359
356	V	A	0.0000
357	K	A	-2.0961
358	P	A	-1.7108
359	G	A	-1.5515
360	S	A	-1.4539
361	L	A	-1.1870
362	V	A	0.0000
363	A	A	0.0000
364	V	A	0.0000
365	L	A	0.0000
366	G	A	0.0000
367	E	A	0.0000
368	T	A	-0.6407
369	G	A	-0.7870
370	S	A	0.0000
371	G	A	-0.7599
372	K	A	0.0000
373	S	A	-0.3369
374	T	A	0.0000
375	L	A	0.0000
376	M	A	0.0000
377	N	A	-0.4546
378	L	A	0.0000
379	I	A	0.0000
380	P	A	0.0000
381	R	A	0.0000
382	L	A	0.3014
383	I	A	0.0439
384	D	A	-1.2890
385	P	A	0.0000
386	E	A	-3.2395
387	R	A	-3.7477
388	G	A	-3.4352
389	R	A	-3.2171
390	V	A	0.0000
391	E	A	-1.6068
392	V	A	0.0000
393	D	A	-2.1601
394	E	A	-2.2115
395	L	A	-0.8656
396	D	A	0.0000
397	V	A	0.0000
398	R	A	-1.1906
399	T	A	-0.6632
400	V	A	0.0000
401	K	A	-1.7491
402	L	A	0.0000
403	K	A	-2.0583
404	D	A	-1.4199
405	L	A	0.0000
406	R	A	0.0000
407	G	A	-1.2453
408	H	A	-1.4633
409	I	A	0.0000
410	S	A	0.0000
411	A	A	0.0000
412	V	A	0.0000
413	P	A	-0.4322
414	Q	A	-0.6840
415	E	A	-1.2383
416	T	A	0.0000
417	V	A	-0.0191
418	L	A	0.0000
419	F	A	0.0000
420	S	A	-0.9304
421	G	A	-1.1396
422	T	A	-1.7688
423	I	A	0.0000
424	K	A	-1.7000
425	E	A	-1.6743
426	N	A	0.0000
427	L	A	0.0000
428	K	A	-1.9577
429	W	A	0.0000
430	G	A	-1.2549
431	R	A	-2.1899
432	E	A	-2.9683
433	D	A	-2.9588
434	A	A	0.0000
435	T	A	-2.4586
436	D	A	-3.1897
437	D	A	-3.1412
438	E	A	-2.8245
439	I	A	0.0000
440	V	A	-1.9597
441	E	A	-2.8968
442	A	A	0.0000
443	A	A	0.0000
444	K	A	-2.6839
445	I	A	0.0000
446	A	A	0.0000
447	Q	A	-1.7729
448	I	A	0.0000
449	H	A	-1.2621
450	D	A	-1.4835
451	F	A	-0.1065
452	I	A	0.0000
453	I	A	0.9908
454	S	A	0.1200
455	L	A	-0.4422
456	P	A	-1.1995
457	E	A	-2.3017
458	G	A	-0.9027
459	Y	A	-1.2800
460	D	A	-2.6303
461	S	A	0.0000
462	R	A	-2.1030
463	V	A	0.0000
464	E	A	0.0000
465	R	A	-1.0075
466	G	A	-0.4343
467	G	A	0.0000
468	R	A	-1.5187
469	N	A	-1.7967
470	F	A	-0.6123
471	S	A	-0.5179
472	G	A	-0.8175
473	G	A	0.0000
474	Q	A	-0.2937
475	K	A	0.0000
476	Q	A	0.0000
477	R	A	0.0000
478	L	A	0.0000
479	S	A	0.0000
480	I	A	0.0000
481	A	A	0.0000
482	R	A	0.0000
483	A	A	0.0000
484	L	A	-0.5267
485	V	A	0.0000
486	K	A	0.0000
487	K	A	-1.9141
488	P	A	-1.2007
489	K	A	-1.8910
490	V	A	0.0000
491	L	A	0.0000
492	I	A	0.0000
493	L	A	0.0000
494	D	A	0.0000
495	D	A	0.0000
496	C	A	0.0000
497	T	A	-0.2456
498	S	A	-0.2968
499	S	A	-0.2443
500	V	A	0.0000
501	D	A	0.0000
502	P	A	0.0000
503	I	A	-0.7992
504	T	A	-0.9974
505	E	A	0.0000
506	K	A	-2.3538
507	R	A	-2.8001
508	I	A	0.0000
509	L	A	0.0000
510	D	A	-2.4804
511	G	A	-2.1214
512	L	A	0.0000
513	K	A	-2.1788
514	R	A	-2.3562
515	Y	A	-0.7353
516	T	A	-1.3783
517	K	A	-2.2442
518	G	A	-1.4774
519	C	A	0.0000
520	T	A	0.0000
521	T	A	0.0000
522	F	A	0.0000
523	I	A	0.0000
524	I	A	0.0000
525	T	A	0.0000
526	Q	A	0.0000
527	K	A	0.0162
528	I	A	0.0000
529	P	A	0.7676
530	T	A	0.0000
531	A	A	0.0000
532	L	A	0.8416
533	L	A	0.2758
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