Project name: AK112 S

Chain sequence(s)	A: DIQMTQSPSSLSASVGDRVTITCSASQDISNYLNWYQQKPGKAPKVLIYFTSSLHSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQYSTVPWTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQCLSSPVTKSFNRGEC; Q: EVQLVESGGGLVQPGGSLRLSCAASGYTFTNYGMNWVRQAPGKGLEWVGWINTYTGEPTYAADFKRRFTFSLDTSKSTAYLQMNSLRAEDTAVYYCAKYPHYYGSSHWYFDVWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDKTHTCPPCPAPEAAGAPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKKTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGKGGGGSGGGGSGGGGSGGGGSEVQLVESGGGLVQPGGSLRLSCAASGFAFSSYDMSWVRQAPGKGLDWVATISGGGRYTYYPDSVKGRFTISRDNSKNNLYLQMNSLRAEDTALYYCANRYGEAWFAYWGQGTLVTVSSGGGGSGGGGSGGGGSGGGGSDIQMTQSPSSMSASVGDRVTFTCRASQDINTYLSWFQQKPGKSPKTLIYRANRLVSGVPSRFSGSGSGQDYTLTISSLQPEDMATYYCLQYDEFPLTFGAGTKLELK; C: DIQMTQSPSSLSASVGDRVTITCSASQDISNYLNWYQQKPGKAPKVLIYFTSSLHSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQYSTVPWTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQCLSSPVTKSFNRGEC; B: EVQLVESGGGLVQPGGSLRLSCAASGYTFTNYGMNWVRQAPGKGLEWVGWINTYTGEPTYAADFKRRFTFSLDTSKSTAYLQMNSLRAEDTAVYYCAKYPHYYGSSHWYFDVWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDKTHTCPPCPAPEAAGAPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKKTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGKGGGGSGGGGSGGGGSGGGGSEVQLVESGGGLVQPGGSLRLSCAASGFAFSSYDMSWVRQAPGKGLDWVATISGGGRYTYYPDSVKGRFTISRDNSKNNLYLQMNSLRAEDTALYYCANRYGEAWFAYWGQGTLVTVSSGGGGSGGGGSGGGGSGGGGSDIQMTQSPSSMSASVGDRVTFTCRASQDINTYLSWFQQKPGKSPKTLIYRANRLVSGVPSRFSGSGSGQDYTLTISSLQPEDMATYYCLQYDEFPLTFGAGTKLELK
Selected Chain(s)	A,B,C,Q
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                                        (00:00:10)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:11:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:35)

• Minimal score value: -3.6578
• Maximal score value: 1.7068
• Average score: -0.7052
• Total score value: -1314.4444

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	E	Q	-2.0286
2	V	Q	-1.2226
3	Q	Q	-1.3205
4	L	Q	0.0000
5	V	Q	0.7713
6	E	Q	0.0000
7	S	Q	-0.3526
8	G	Q	-0.9112
9	G	Q	-0.1906
10	G	Q	0.1025
11	L	Q	0.3822
12	V	Q	-0.4827
13	Q	Q	-1.5559
14	P	Q	-1.7228
15	G	Q	-1.3221
16	G	Q	-1.0217
17	S	Q	-1.0135
18	L	Q	-0.8483
19	R	Q	-1.9119
20	L	Q	0.0000
21	S	Q	-0.3627
22	C	Q	0.0000
23	A	Q	-0.0640
24	A	Q	0.0000
25	S	Q	-0.9314
26	G	Q	-1.0921
27	Y	Q	-0.6977
28	T	Q	-0.4886
29	F	Q	0.0000
30	T	Q	-0.1772
31	N	Q	-0.9456
32	Y	Q	-0.2089
33	G	Q	0.0000
34	M	Q	0.0000
35	N	Q	0.0000
36	W	Q	0.0000
37	V	Q	0.0000
38	R	Q	0.0000
39	Q	Q	-0.5186
40	A	Q	-0.9341
41	P	Q	-1.1123
42	G	Q	-1.4342
43	K	Q	-2.2696
44	G	Q	-1.4170
45	L	Q	0.0000
46	E	Q	-0.8556
47	W	Q	0.0000
48	V	Q	0.0000
49	G	Q	0.0000
50	W	Q	-0.0509
51	I	Q	0.0000
52	N	Q	-0.5618
53	T	Q	0.0000
54	Y	Q	0.6982
55	T	Q	-0.0314
56	G	Q	-0.6697
57	E	Q	-1.4789
58	P	Q	-0.9803
59	T	Q	-0.4102
60	Y	Q	0.0000
61	A	Q	-0.6415
62	A	Q	-1.3828
63	D	Q	-2.6044
64	F	Q	-1.7532
65	K	Q	-2.3793
66	R	Q	-2.9664
67	R	Q	-1.8716
68	F	Q	0.0000
69	T	Q	-1.0393
70	F	Q	0.0000
71	S	Q	-0.3398
72	L	Q	-0.0581
73	D	Q	-0.8413
74	T	Q	-0.6677
75	S	Q	-1.1558
76	K	Q	-1.9449
77	S	Q	-1.0839
78	T	Q	-0.5211
79	A	Q	0.0000
80	Y	Q	-0.3652
81	L	Q	0.0000
82	Q	Q	-1.2037
83	M	Q	0.0000
84	N	Q	-1.3122
85	S	Q	-1.2962
86	L	Q	0.0000
87	R	Q	-2.3142
88	A	Q	-1.7172
89	E	Q	-2.2643
90	D	Q	0.0000
91	T	Q	-0.4773
92	A	Q	0.0000
93	V	Q	0.8219
94	Y	Q	0.0000
95	Y	Q	0.0000
96	C	Q	0.0000
97	A	Q	0.0000
98	K	Q	0.0000
99	Y	Q	0.0000
100	P	Q	0.0000
101	H	Q	0.0826
102	Y	Q	1.0185
103	Y	Q	0.7977
104	G	Q	0.1767
105	S	Q	-0.0965
106	S	Q	0.1275
107	H	Q	0.3459
108	W	Q	0.6531
109	Y	Q	0.0000
110	F	Q	0.0000
111	D	Q	0.0000
112	V	Q	-0.2136
113	W	Q	0.0000
114	G	Q	0.0000
115	Q	Q	-1.3012
116	G	Q	-0.3661
117	T	Q	0.0000
118	L	Q	1.2892
119	V	Q	0.0000
120	T	Q	-0.1557
121	V	Q	0.0000
122	S	Q	-0.9372
123	S	Q	-0.7016
124	A	Q	-0.5550
125	S	Q	-0.6770
126	T	Q	-0.8621
127	K	Q	-1.5467
128	G	Q	-1.5426
129	P	Q	-0.7230
130	S	Q	-0.4150
131	V	Q	0.0000
132	F	Q	0.0000
133	P	Q	-0.8964
134	L	Q	0.0000
135	A	Q	-0.9946
136	P	Q	0.0000
137	S	Q	-1.1131
138	S	Q	-1.1962
139	K	Q	-1.9852
140	S	Q	-1.0440
141	T	Q	-0.9368
142	S	Q	-1.0562
143	G	Q	-0.8383
144	G	Q	-0.7241
145	T	Q	-0.4959
146	A	Q	0.0000
147	A	Q	0.0000
148	L	Q	0.0000
149	G	Q	0.0000
150	C	Q	0.0000
151	L	Q	0.0000
152	V	Q	0.0000
153	K	Q	0.0000
154	D	Q	-0.5418
155	Y	Q	0.0000
156	F	Q	0.0000
157	P	Q	-0.7118
158	E	Q	-0.8574
159	P	Q	-1.0419
160	V	Q	0.0000
161	T	Q	-0.5833
162	V	Q	-0.2500
163	S	Q	-0.2957
164	W	Q	0.0000
165	N	Q	-0.8520
166	S	Q	-0.6273
167	G	Q	-0.5034
168	A	Q	-0.1986
169	L	Q	-0.0040
170	T	Q	-0.1255
171	S	Q	-0.1860
172	G	Q	-0.2727
173	V	Q	0.1341
174	H	Q	-0.1460
175	T	Q	0.0017
176	F	Q	0.0000
177	P	Q	-0.3047
178	A	Q	-0.0224
179	V	Q	0.3627
180	L	Q	0.8048
181	Q	Q	0.0741
182	S	Q	-0.3988
183	S	Q	-0.3163
184	G	Q	-0.2153
185	L	Q	-0.0859
186	Y	Q	0.3217
187	S	Q	0.0000
188	L	Q	0.0000
189	S	Q	0.0000
190	S	Q	0.0000
191	V	Q	0.0000
192	V	Q	0.0000
193	T	Q	-0.2084
194	V	Q	0.0000
195	P	Q	-0.6492
196	S	Q	-0.8619
197	S	Q	-0.6840
198	S	Q	-0.7831
199	L	Q	0.0000
200	G	Q	-1.2614
201	T	Q	-0.9422
202	Q	Q	-1.5729
203	T	Q	-1.1860
204	Y	Q	0.0000
205	I	Q	-1.3881
206	C	Q	0.0000
207	N	Q	-1.3432
208	V	Q	0.0000
209	N	Q	-1.8733
210	H	Q	0.0000
211	K	Q	-2.3271
212	P	Q	-1.5232
213	S	Q	-1.8533
214	N	Q	-2.3861
215	T	Q	-1.9795
216	K	Q	-2.5412
217	V	Q	-1.5146
218	D	Q	-2.3864
219	K	Q	-2.1341
220	K	Q	-2.5898
221	V	Q	0.0000
222	E	Q	-2.7403
223	P	Q	-1.6976
224	K	Q	-1.8990
225	S	Q	-1.5500
226	C	Q	-2.1432
227	D	Q	-3.2297
228	K	Q	-3.3245
229	T	Q	-1.6872
230	H	Q	-0.8906
231	T	Q	-0.5092
232	C	Q	0.5989
233	P	Q	0.3889
234	P	Q	0.0287
235	C	Q	-0.0968
236	P	Q	-0.5894
237	A	Q	-0.9710
238	P	Q	-1.3505
239	E	Q	-1.9456
240	A	Q	-1.0044
241	A	Q	-0.5554
242	G	Q	-0.5632
243	A	Q	-0.6609
244	P	Q	0.0000
245	S	Q	-0.1288
246	V	Q	0.0000
247	F	Q	1.3258
248	L	Q	1.0330
249	F	Q	1.2869
250	P	Q	0.0429
251	P	Q	-0.8285
252	K	Q	-1.7050
253	P	Q	-1.1306
254	K	Q	-1.0116
255	D	Q	-0.9128
256	T	Q	0.0000
257	L	Q	0.0000
258	M	Q	0.3948
259	I	Q	1.6486
260	S	Q	0.1803
261	R	Q	-0.7060
262	T	Q	-0.2154
263	P	Q	0.0000
264	E	Q	-0.4063
265	V	Q	0.0000
266	T	Q	0.5054
267	C	Q	0.0000
268	V	Q	0.6612
269	V	Q	0.0000
270	V	Q	-0.6382
271	D	Q	-2.3149
272	V	Q	0.0000
273	S	Q	-2.4470
274	H	Q	-2.8136
275	E	Q	-3.1653
276	D	Q	-3.6386
277	P	Q	-3.0898
278	E	Q	-3.3510
279	V	Q	-2.0129
280	K	Q	-2.1059
281	F	Q	-1.0369
282	N	Q	-1.2915
283	W	Q	0.0000
284	Y	Q	-0.6421
285	V	Q	-0.9848
286	D	Q	-2.1979
287	G	Q	-0.9743
288	V	Q	0.7174
289	E	Q	-0.2200
290	V	Q	-0.2475
291	H	Q	-1.6454
292	N	Q	-1.7879
293	A	Q	-1.6252
294	K	Q	-2.2942
295	T	Q	-1.5863
296	K	Q	-1.8316
297	P	Q	-2.2213
298	R	Q	-3.0526
299	E	Q	-2.5916
300	E	Q	-3.0237
301	Q	Q	-1.8221
302	Y	Q	0.0509
303	N	Q	-1.3619
304	S	Q	-1.4378
305	T	Q	-2.1669
306	Y	Q	0.0000
307	R	Q	-2.2761
308	V	Q	0.0000
309	V	Q	0.0000
310	S	Q	0.0000
311	V	Q	0.0000
312	L	Q	0.0000
313	T	Q	-0.5319
314	V	Q	0.1763
315	L	Q	0.9358
316	H	Q	-0.0731
317	Q	Q	-1.3558
318	D	Q	-1.3444
319	W	Q	0.0000
320	L	Q	-0.9924
321	N	Q	-2.0428
322	G	Q	-1.9596
323	K	Q	-2.3826
324	E	Q	-2.7058
325	Y	Q	0.0000
326	K	Q	-1.4342
327	C	Q	0.0000
328	K	Q	-1.2663
329	V	Q	0.0000
330	S	Q	-1.3174
331	N	Q	0.0000
332	K	Q	-2.6337
333	A	Q	-1.3558
334	L	Q	-0.6906
335	P	Q	-0.7471
336	A	Q	-0.6198
337	P	Q	-0.7438
338	I	Q	-0.4185
339	E	Q	-1.2481
340	K	Q	-0.9812
341	T	Q	-0.7580
342	I	Q	-0.2007
343	S	Q	-1.2300
344	K	Q	0.0000
345	A	Q	-1.0620
346	K	Q	-2.2140
347	G	Q	-1.9387
348	Q	Q	-1.9785
349	P	Q	-1.7594
350	R	Q	-1.8406
351	E	Q	-2.2926
352	P	Q	0.0000
353	Q	Q	-0.9224
354	V	Q	0.0000
355	Y	Q	0.0000
356	T	Q	-0.7039
357	L	Q	0.0000
358	P	Q	-0.2797
359	P	Q	0.0000
360	S	Q	0.0000
361	R	Q	-1.8344
362	D	Q	-1.5255
363	E	Q	0.0000
364	L	Q	-0.7827
365	T	Q	-1.0264
366	K	Q	-1.7686
367	N	Q	-2.4874
368	Q	Q	-2.3492
369	V	Q	0.0000
370	S	Q	0.0000
371	L	Q	0.0000
372	T	Q	0.0000
373	C	Q	0.0000
374	L	Q	0.0000
375	V	Q	0.0000
376	K	Q	0.0000
377	G	Q	0.0000
378	F	Q	0.0000
379	Y	Q	-0.9805
380	P	Q	0.0000
381	S	Q	-0.1597
382	D	Q	-0.5155
383	I	Q	0.0000
384	A	Q	0.0000
385	V	Q	0.0000
386	E	Q	-0.4160
387	W	Q	0.0000
388	E	Q	-1.3813
389	S	Q	0.0000
390	N	Q	-1.4713
391	G	Q	-1.5550
392	Q	Q	-2.2010
393	P	Q	-1.6476
394	E	Q	-1.5672
395	N	Q	-1.6241
396	N	Q	-0.9066
397	Y	Q	-0.3322
398	K	Q	0.0022
399	T	Q	0.0244
400	T	Q	0.0000
401	P	Q	-0.1039
402	P	Q	0.2546
403	V	Q	0.6915
404	L	Q	0.9391
405	D	Q	-0.2724
406	S	Q	-1.0146
407	D	Q	-1.9192
408	G	Q	-0.9477
409	S	Q	0.0000
410	F	Q	0.3379
411	F	Q	0.0000
412	L	Q	0.0000
413	Y	Q	0.0000
414	S	Q	0.0000
415	K	Q	0.0000
416	K	Q	0.0000
417	T	Q	0.0000
418	V	Q	0.0000
419	D	Q	-2.8747
420	K	Q	-2.6387
421	S	Q	-2.2314
422	R	Q	-1.8431
423	W	Q	0.0000
424	Q	Q	-2.2266
425	Q	Q	-1.8899
426	G	Q	-0.7634
427	N	Q	-0.3702
428	V	Q	0.7593
429	F	Q	0.0000
430	S	Q	0.0000
431	C	Q	0.0000
432	S	Q	0.0000
433	V	Q	0.0000
434	M	Q	0.0000
435	H	Q	0.0000
436	E	Q	-1.2016
437	A	Q	-1.1732
438	L	Q	-1.2230
439	H	Q	-1.7072
440	N	Q	-1.6480
441	H	Q	-0.9505
442	Y	Q	-0.2634
443	T	Q	-0.4290
444	Q	Q	-0.6529
445	K	Q	-0.7665
446	S	Q	-0.1950
447	L	Q	0.3881
448	S	Q	0.3477
449	L	Q	0.2338
450	S	Q	-0.0725
451	P	Q	-0.7549
452	G	Q	-1.8970
453	K	Q	-2.7094
454	G	Q	-2.0090
455	G	Q	-1.8912
456	G	Q	-1.4179
457	G	Q	-1.2817
458	S	Q	-0.8432
459	G	Q	-0.9810
460	G	Q	-1.0510
461	G	Q	-1.0577
462	G	Q	-1.0684
463	S	Q	-0.9069
464	G	Q	-0.9973
465	G	Q	-1.0983
466	G	Q	-1.0498
467	G	Q	-0.9813
468	S	Q	-0.8929
469	G	Q	-1.0001
470	G	Q	-1.1439
471	G	Q	-1.1512
472	G	Q	-1.1798
473	S	Q	-1.3601
474	E	Q	-2.1626
475	V	Q	-1.3039
476	Q	Q	-1.3728
477	L	Q	0.0000
478	V	Q	0.6833
479	E	Q	0.1695
480	S	Q	-0.2667
481	G	Q	-0.8082
482	G	Q	-0.0711
483	G	Q	0.6572
484	L	Q	1.3544
485	V	Q	-0.0245
486	Q	Q	-1.2643
487	P	Q	-1.3574
488	G	Q	-1.3615
489	G	Q	-0.8889
490	S	Q	-0.9211
491	L	Q	-0.7011
492	R	Q	-1.7583
493	L	Q	0.0000
494	S	Q	-0.4531
495	C	Q	0.0000
496	A	Q	-0.2661
497	A	Q	0.0000
498	S	Q	-0.6161
499	G	Q	-1.0005
500	F	Q	-0.4724
501	A	Q	-0.1482
502	F	Q	0.0000
503	S	Q	-0.8604
504	S	Q	-0.2822
505	Y	Q	-0.0995
506	D	Q	0.0000
507	M	Q	0.0000
508	S	Q	0.0000
509	W	Q	0.0000
510	V	Q	0.0000
511	R	Q	0.0000
512	Q	Q	-0.7184
513	A	Q	-0.9159
514	P	Q	-1.0707
515	G	Q	-1.3116
516	K	Q	-1.8623
517	G	Q	-1.0030
518	L	Q	0.0000
519	D	Q	-1.1436
520	W	Q	0.0000
521	V	Q	0.0000
522	A	Q	0.0000
523	T	Q	0.0000
524	I	Q	0.0000
525	S	Q	0.0000
526	G	Q	0.0000
527	G	Q	-1.0162
528	G	Q	-1.0135
529	R	Q	-1.4220
530	Y	Q	0.3691
531	T	Q	0.3453
532	Y	Q	0.4642
533	Y	Q	-0.5604
534	P	Q	-1.3094
535	D	Q	-2.6770
536	S	Q	-1.7373
537	V	Q	0.0000
538	K	Q	-2.6141
539	G	Q	-1.7392
540	R	Q	-1.4865
541	F	Q	0.0000
542	T	Q	-0.7818
543	I	Q	0.0000
544	S	Q	-0.3096
545	R	Q	-0.9573
546	D	Q	-1.4827
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