Project name: query_structure

Chain sequence(s)	A: KTLARYLKPYWIFAVLAPLFMVVEVICDLSQPTLLARIVAEGIARGDFSLVLKTGILMLIVALIGAVGGIGCTVFASYASQNFGADLRRDLFRKVLSFSISNVNRFHTSSLITRLTNDVTQLQNLVMMLLRIVVRAPLLFVGGIVMAVSINVKLSSVLIFLIPPIVLLFVWLTKKGNPLFRKIQESTDEVNRVVRENLLGVRVVRAFRREEYENENFRKANESLRRSIISAFSLIVFALPLFIFIVNMGMIAVLWFGGVLVRNNQMEIGSIMAYTNYLMQIMFSLMMIGNILNFIVRASASAKRVLEVLNEKPAIEEADNALALPNVEGSVSFENVEFRYFENTDPVLSGVNFSVKPGSLVAVLGETGSGKSTLMNLIPRLIDPERGRVEVDELDVRTVKLKDLRGHISAVPQETVLFSGTIKENLKWGREDATDDEIVEAAKIAQIHDFIISLPEGYDSRVERGGRNFSGGQKQRLSIARALVKKPKVLILDDCTSSVDPITEKRILDGLKRYTKGCTTFIITQKIPTALLADKILVLHEGKVAGFGTHKELLEHCKPYREIYESQFG; C: KTLARYLKPYWIFAVLAPLFMVVEVICDLSQPTLLARIVAEGIARGDFSLVLKTGILMLIVALIGAVGGIGCTVFASYASQNFGADLRRDLFRKVLSFSISNVNRFHTSSLITRLTNDVTQLQNLVMMLLRIVVRAPLLFVGGIVMAVSINVKLSSVLIFLIPPIVLLFVWLTKKGNPLFRKIQESTDEVNRVVRENLLGVRVVRAFRREEYENENFRKANESLRRSIISAFSLIVFALPLFIFIVNMGMIAVLWFGGVLVRNNQMEIGSIMAYTNYLMQIMFSLMMIGNILNFIVRASASAKRVLEVLNEKPAIEEADNALALPNVEGSVSFENVEFRYFENTDPVLSGVNFSVKPGSLVAVLGETGSGKSTLMNLIPRLIDPERGRVEVDELDVRTVKLKDLRGHISAVPQETVLFSGTIKENLKWGREDATDDEIVEAAKIAQIHDFIISLPEGYDSRVERGGRNFSGGQKQRLSIARALVKKPKVLILDDCTSSVDPITEKRILDGLKRYTKGCTTFIITQKIPTALLADKILVLHEGKVAGFGTHKELLEHCKPYREIYESQFG; B: TATLRRLLGYLRPHTFTLIMVFVFVTVSSILGVLSPYLIGKTIAVVFVPRRFDLLPRYMLILGTIYALTSLLFWLQGKIMLTLSQDVVFRLRKELFEKLQRVPVGFFDRTPHGDIISRVINDVDNINNVLGNSIIQFFSGIVTLAGAVIMMFRVNVILSLVTLSIVPLTVLITQIVSSQTRKYFYENQRVLGQLNGIIEEDISGLTVIKLFTREEKEMEKFDRVNESLRKVGTKAQIFSGVLPPLMNMVNNLGFALISGFGGWLALKDIITVGTIATFIGYSRQFTRPLNELSNQFNMIQMALASAERIFEILDLEEEKDDPDAVELREVRGEIEFKNVWFSYDKKKPVLKDITFHIKPGQKVALVGPTGSGKTTIVNLLMRFYDVDRGQILVDGIDIRKIKRSSLRSSIGIVLQDTILFSTTVKENLKYGNPGATDEEIKEAAKLTHSDHFIKHLPEGYETVLTDNGEDLSQGQRQLLAITRAFLANPKILILDAATSNVDTKTEKSIQAAMWKLMEGKTSIIIAHRLNTIKNADLIIVLRDGEIVEMGKHDELIQKRGFYYELFTSQYGLV; E: QGQLVESGGGLVQAGGSLTLSCAASVRDISFFAVGWFRQAPGKQRELVAQMTSLRKINYADSVKGRFTISRDDAKNTVSLQMNSLKPEDTAVYYCHASLPGLPYWGQGTPVTVSA; D: TATLRRLLGYLRPHTFTLIMVFVFVTVSSILGVLSPYLIGKTIAVVFVPRRFDLLPRYMLILGTIYALTSLLFWLQGKIMLTLSQDVVFRLRKELFEKLQRVPVGFFDRTPHGDIISRVINDVDNINNVLGNSIIQFFSGIVTLAGAVIMMFRVNVILSLVTLSIVPLTVLITQIVSSQTRKYFYENQRVLGQLNGIIEEDISGLTVIKLFTREEKEMEKFDRVNESLRKVGTKAQIFSGVLPPLMNMVNNLGFALISGFGGWLALKDIITVGTIATFIGYSRQFTRPLNELSNQFNMIQMALASAERIFEILDLEEEKDDPDAVELREVRGEIEFKNVWFSYDKKKPVLKDITFHIKPGQKVALVGPTGSGKTTIVNLLMRFYDVDRGQILVDGIDIRKIKRSSLRSSIGIVLQDTILFSTTVKENLKYGNPGATDEEIKEAAKLTHSDHFIKHLPEGYETVLTDNGEDLSQGQRQLLAITRAFLANPKILILDAATSNVDTKTEKSIQAAMWKLMEGKTSIIIAHRLNTIKNADLIIVLRDGEIVEMGKHDELIQKRGFYYELFTSQYGLV; F: QGQLVESGGGLVQAGGSLTLSCAASVRDISFFAVGWFRQAPGKQRELVAQMTSLRKINYADSVKGRFTISRDDAKNTVSLQMNSLKPEDTAVYYCHASLPGLPYWGQGTPVTVSA
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]                                                (00:00:01)
[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                                        (00:00:08)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (01:42:25)
[INFO]       Main:     Simulation completed successfully.                                          (01:44:42)

• Minimal score value: -4.1525
• Maximal score value: 3.5615
• Average score: -0.3734
• Total score value: -938.6628

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	-1.8463
3	T	A	-1.1434
4	L	A	-0.9035
5	A	A	-1.3546
6	R	A	-2.1447
7	Y	A	0.0000
8	L	A	-0.2852
9	K	A	-1.3803
10	P	A	-0.2895
11	Y	A	1.2188
12	W	A	2.4140
13	I	A	3.3373
14	F	A	2.9849
15	A	A	2.4045
16	V	A	3.2393
17	L	A	2.6041
18	A	A	0.0000
19	P	A	1.7637
20	L	A	2.2538
21	F	A	1.8984
22	M	A	0.0000
23	V	A	1.8780
24	V	A	2.0105
25	E	A	1.3582
26	V	A	0.0000
27	I	A	2.2572
28	C	A	1.2427
29	D	A	-0.0292
30	L	A	1.4477
31	S	A	0.9209
32	Q	A	0.0000
33	P	A	-0.1438
34	T	A	-0.1486
35	L	A	0.1115
36	L	A	0.0000
37	A	A	-0.6203
38	R	A	-1.6867
39	I	A	-0.4429
40	V	A	0.4014
41	A	A	-0.2915
42	E	A	-1.1383
43	G	A	0.0145
44	I	A	1.4410
45	A	A	-0.3907
46	R	A	-1.7430
47	G	A	-0.4020
48	D	A	-0.5734
49	F	A	0.9887
50	S	A	-0.0915
51	L	A	-0.5357
52	V	A	0.5647
53	L	A	1.0606
54	K	A	-0.1090
55	T	A	0.2915
56	G	A	1.3696
57	I	A	2.6519
58	L	A	2.2914
59	M	A	0.0000
60	L	A	2.6773
61	I	A	3.2626
62	V	A	2.0879
63	A	A	0.0000
64	L	A	2.4120
65	I	A	2.3006
66	G	A	1.5944
67	A	A	0.0000
68	V	A	2.4087
69	G	A	0.0000
70	G	A	0.0000
71	I	A	1.5246
72	G	A	0.0000
73	C	A	0.0000
74	T	A	0.0000
75	V	A	1.1279
76	F	A	1.7195
77	A	A	0.0000
78	S	A	0.0000
79	Y	A	0.4887
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	-0.8697
88	L	A	0.0000
89	R	A	0.0000
90	R	A	-1.6194
91	D	A	-1.0021
92	L	A	0.0000
93	F	A	0.0000
94	R	A	-1.5535
95	K	A	-1.4192
96	V	A	0.0000
97	L	A	0.0000
98	S	A	-0.8192
99	F	A	0.0000
100	S	A	0.0000
101	I	A	0.3332
102	S	A	-0.6621
103	N	A	0.0000
104	V	A	0.0000
105	N	A	-2.2913
106	R	A	-2.5210
107	F	A	0.0000
108	H	A	-1.5308
109	T	A	0.0000
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	0.0000
119	D	A	0.0000
120	V	A	0.0000
121	T	A	-0.2240
122	Q	A	0.0000
123	L	A	0.0000
124	Q	A	-0.2877
125	N	A	-0.3519
126	L	A	0.5229
127	V	A	0.4870
128	M	A	0.2961
129	M	A	0.7782
130	L	A	1.2591
131	L	A	1.1261
132	R	A	0.4416
133	I	A	0.9882
134	V	A	1.7027
135	V	A	1.2929
136	R	A	0.4962
137	A	A	0.0000
138	P	A	1.3879
139	L	A	1.9051
140	L	A	1.5068
141	F	A	2.1265
142	V	A	2.8963
143	G	A	2.0171
144	G	A	0.0000
145	I	A	2.6118
146	V	A	3.3771
147	M	A	2.3786
148	A	A	0.0000
149	V	A	2.6451
150	S	A	1.5346
151	I	A	1.1395
152	N	A	0.4558
153	V	A	-0.0070
154	K	A	-1.0891
155	L	A	0.0000
156	S	A	0.7091
157	S	A	0.9888
158	V	A	1.7643
159	L	A	2.2912
160	I	A	3.5607
161	F	A	3.5615
162	L	A	2.7838
163	I	A	3.1189
164	P	A	1.9134
165	P	A	1.5440
166	I	A	0.0000
167	V	A	2.0414
168	L	A	2.4924
169	L	A	1.7673
170	F	A	1.2981
171	V	A	1.1922
172	W	A	0.5055
173	L	A	0.0000
174	T	A	-0.5844
175	K	A	-2.0136
176	K	A	-1.9390
177	G	A	0.0000
178	N	A	-1.3880
179	P	A	-1.4119
180	L	A	-1.2708
181	F	A	0.0000
182	R	A	-2.3023
183	K	A	-2.4538
184	I	A	0.0000
185	Q	A	0.0000
186	E	A	-2.6564
187	S	A	-2.1518
188	T	A	0.0000
189	D	A	-1.7015
190	E	A	-2.2462
191	V	A	0.0000
192	N	A	0.0000
193	R	A	-1.0777
194	V	A	0.0000
195	V	A	0.0000
196	R	A	0.0000
197	E	A	-0.2607
198	N	A	0.0000
199	L	A	0.0000
200	L	A	0.0978
201	G	A	-0.1836
202	V	A	0.0000
203	R	A	-0.4146
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	-2.4984
210	R	A	-2.0333
211	E	A	-2.3741
212	E	A	-2.8586
213	Y	A	-1.8809
214	E	A	0.0000
215	N	A	-2.5400
216	E	A	-3.4577
217	N	A	-2.3835
218	F	A	0.0000
219	R	A	-3.1527
220	K	A	-3.1591
221	A	A	0.0000
222	N	A	0.0000
223	E	A	-1.7966
224	S	A	-1.8532
225	L	A	0.0000
226	R	A	-1.2349
227	R	A	-2.0383
228	S	A	-1.5041
229	I	A	0.0000
230	I	A	-0.1527
231	S	A	-0.3429
232	A	A	0.0000
233	F	A	0.8172
234	S	A	0.9220
235	L	A	0.0000
236	I	A	1.4195
237	V	A	1.8313
238	F	A	2.5563
239	A	A	0.0000
240	L	A	2.2906
241	P	A	2.4343
242	L	A	2.2232
243	F	A	1.9266
244	I	A	2.0704
245	F	A	2.1742
246	I	A	1.5732
247	V	A	1.6114
248	N	A	0.0000
249	M	A	1.2652
250	G	A	0.9756
251	M	A	0.0000
252	I	A	0.9498
253	A	A	1.0002
254	V	A	0.9762
255	L	A	0.0000
256	W	A	1.4916
257	F	A	1.5809
258	G	A	0.7464
259	G	A	0.1063
260	V	A	0.0279
261	L	A	0.0000
262	V	A	0.0000
263	R	A	-3.1402
264	N	A	-2.8068
265	N	A	-2.9467
266	Q	A	-2.5144
267	M	A	-1.4323
268	E	A	-1.3014
269	I	A	1.1759
270	G	A	0.2347
271	S	A	0.0486
272	I	A	0.4209
273	M	A	0.5174
274	A	A	0.1824
275	Y	A	0.0000
276	T	A	-0.1014
277	N	A	-0.7726
278	Y	A	0.5834
279	L	A	0.3396
280	M	A	0.5588
281	Q	A	0.2967
282	I	A	0.0000
283	M	A	1.1559
284	F	A	1.3857
285	S	A	0.0000
286	L	A	0.9087
287	M	A	0.8582
288	M	A	0.0000
289	I	A	0.8724
290	G	A	0.4103
291	N	A	-0.2256
292	I	A	0.7845
293	L	A	0.7097
294	N	A	0.3158
295	F	A	0.6543
296	I	A	0.9021
297	V	A	0.0000
298	R	A	-0.0441
299	A	A	0.0000
300	S	A	-0.4580
301	A	A	0.0000
302	S	A	0.0000
303	A	A	-1.1611
304	K	A	-2.0555
305	R	A	0.0000
306	V	A	0.0000
307	L	A	-1.3931
308	E	A	-2.2156
309	V	A	0.0000
310	L	A	-1.4073
311	N	A	-2.2632
312	E	A	-2.4160
313	K	A	-2.7255
314	P	A	-1.6606
315	A	A	-0.8011
316	I	A	0.0000
317	E	A	-2.9744
318	E	A	-2.9844
319	A	A	-2.2180
320	D	A	-2.7170
321	N	A	-1.9615
322	A	A	0.0000
323	L	A	0.7166
324	A	A	-0.1266
325	L	A	0.0000
326	P	A	-0.8514
327	N	A	-2.0263
328	V	A	0.0000
329	E	A	-2.8015
330	G	A	0.0000
331	S	A	-1.7110
332	V	A	0.0000
333	S	A	-1.5003
334	F	A	0.0000
335	E	A	-3.1666
336	N	A	-3.2385
337	V	A	0.0000
338	E	A	-2.6181
339	F	A	0.0000
340	R	A	-1.1034
341	Y	A	0.4606
342	F	A	0.3099
343	E	A	-1.9402
344	N	A	-2.0355
345	T	A	-1.5952
346	D	A	-2.1909
347	P	A	-1.3656
348	V	A	-0.4342
349	L	A	0.0000
350	S	A	-1.7387
351	G	A	-1.7436
352	V	A	0.0000
353	N	A	-2.1514
354	F	A	0.0000
355	S	A	-1.1080
356	V	A	0.0000
357	K	A	-2.3363
358	P	A	-1.7741
359	G	A	-1.8224
360	S	A	-1.7042
361	L	A	0.0000
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	-1.3060
368	T	A	-0.8668
369	G	A	-0.9283
370	S	A	0.0000
371	G	A	-0.8289
372	K	A	-0.4323
373	S	A	-0.3615
374	T	A	-0.1636
375	L	A	0.0000
376	M	A	0.0000
377	N	A	-0.4033
378	L	A	0.0000
379	I	A	0.0000
380	P	A	0.0000
381	R	A	0.0000
382	L	A	0.0000
383	I	A	-0.0598
384	D	A	-1.3840
385	P	A	0.0000
386	E	A	-3.1004
387	R	A	-3.7765
388	G	A	-3.3309
389	R	A	-3.2246
390	V	A	0.0000
391	E	A	-1.5809
392	V	A	0.0000
393	D	A	-1.6928
394	E	A	-2.0191
395	L	A	-0.8007
396	D	A	-0.9985
397	V	A	0.0000
398	R	A	-1.4419
399	T	A	-0.6943
400	V	A	0.0000
401	K	A	-1.6866
402	L	A	0.0000
403	K	A	-2.0282
404	D	A	-1.5023
405	L	A	0.0000
406	R	A	0.0000
407	G	A	-1.1891
408	H	A	-1.5033
409	I	A	0.0000
410	S	A	0.0000
411	A	A	0.0000
412	V	A	0.0000
413	P	A	-0.2521
414	Q	A	-0.4378
415	E	A	-0.9528
416	T	A	0.0000
417	V	A	0.1123
418	L	A	0.0000
419	F	A	0.0000
420	S	A	-0.8821
421	G	A	-1.6221
422	T	A	0.0000
423	I	A	0.0000
424	K	A	-2.4460
425	E	A	-2.8759
426	N	A	0.0000
427	L	A	0.0000
428	K	A	-2.1888
429	W	A	0.0000
430	G	A	-1.1776
431	R	A	-1.9915
432	E	A	-2.8779
433	D	A	-2.8375
434	A	A	0.0000
435	T	A	-2.3278
436	D	A	-3.1764
437	D	A	-3.1223
438	E	A	-2.6315
439	I	A	0.0000
440	V	A	-2.0257
441	E	A	-2.4925
442	A	A	0.0000
443	A	A	0.0000
444	K	A	-2.6660
445	I	A	0.0000
446	A	A	0.0000
447	Q	A	-1.6227
448	I	A	0.0000
449	H	A	-1.1354
450	D	A	-1.5299
451	F	A	-0.0176
452	I	A	0.0000
453	I	A	1.0025
454	S	A	0.1299
455	L	A	-0.6315
456	P	A	-1.6155
457	E	A	-2.4944
458	G	A	-0.9782
459	Y	A	-1.7011
460	D	A	-3.1286
461	S	A	0.0000
462	R	A	-3.2849
463	V	A	0.0000
464	E	A	-1.7403
465	R	A	0.0000
466	G	A	-0.3610
467	G	A	0.0000
468	R	A	-1.4164
469	N	A	-1.5966
470	F	A	-0.5023
471	S	A	-0.4635
472	G	A	-0.7977
473	G	A	0.0000
474	Q	A	-0.3890
475	K	A	-0.5120
476	Q	A	0.0000
477	R	A	-0.3617
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	-0.4839
485	V	A	0.0000
486	K	A	0.0000
487	K	A	-1.8291
488	P	A	-1.2498
489	K	A	-1.9341
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	-0.2931
498	S	A	-0.2576
499	S	A	-0.2997
500	V	A	0.0000
501	D	A	0.0000
502	P	A	0.0000
503	I	A	-0.9729
504	T	A	0.0000
505	E	A	0.0000
506	K	A	-2.6775
507	R	A	-2.7214
508	I	A	0.0000
509	L	A	0.0000
510	D	A	-2.5557
511	G	A	0.0000
512	L	A	0.0000
513	K	A	-2.3280
514	R	A	-2.4198
515	Y	A	-0.8935
516	T	A	-1.5104
517	K	A	-2.2426
518	G	A	-1.5172
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	-0.2491
528	I	A	0.0000
529	P	A	0.0000
530	T	A	0.0000
531	A	A	0.0000
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