Project name: 5KEL (c2G4)

Chain sequence(s)	A: IPLGVIHNSTLQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVPSATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGIRGFPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGVVAFLILPPSSGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQFLLQLNETIYTSGKRSNTTGKLIWKVNRKIRSEELSF; C: DVKLLESGGGLVQPGGSLKLSCAASGFSLSTSGVGVGWFRQPSGKGLEWLALIWWDDDKYYNPSLKSQLSISKDFSRNQVFLKISNVDIADTATYYCARRDPFGYDNAMGYWGQGTSVTVS; B: AIVNAQPKCNPNLHYWTTQDEGAAIGLAWIPYFGPAAEGIYTEGLMHNQDGLICGLRQLANETTQALQLFLRATTELRTFSILNRKAIDFLLQRWGGTCHILGPDCCIEPHDW; E: IPLGVIHNSTLQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVPSATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGIRGFPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGVVAFLILPPSSGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQFLLQLNETIYTSGKRSNTTGKLIWKVNRKIRSEELSF; D: DIVMTQSPLSLSTSVGDRVSLTCKASQNVGTAVAWYQQKPGQSPKLLIYSASNRYTGVPDRFTGSGSGTDFTLTISNMQSEDLADYFCQQYSSYPLTFGAGTKLELR; G: AIVNAQPKCNPNLHYWTTQDEGAAIGLAWIPYFGPAAEGIYTEGLMHNQDGLICGLRQLANETTQALQLFLRATTELRTFSILNRKAIDFLLQRWGGTCHILGPDCCIEPHDW; F: IPLGVIHNSTLQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVPSATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGIRGFPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGVVAFLILPPSSGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQFLLQLNETIYTSGKRSNTTGKLIWKVNRKIRSEELSF; I: AIVNAQPKCNPNLHYWTTQDEGAAIGLAWIPYFGPAAEGIYTEGLMHNQDGLICGLRQLANETTQALQLFLRATTELRTFSILNRKAIDFLLQRWGGTCHILGPDCCIEPHDW; H: EVQLQESGGGLMQPGGSMKLSCVASGFTFSNYWMNWVRQSPEKGLEWVAEIRLKSNNYATHYAESVKGRFTISRDDSKRSVYLQMNTLRAEDTGIYYCTRGNGNYRAMDYWGQGTSVTVS; J: DVKLLESGGGLVQPGGSLKLSCAASGFSLSTSGVGVGWFRQPSGKGLEWLALIWWDDDKYYNPSLKSQLSISKDFSRNQVFLKISNVDIADTATYYCARRDPFGYDNAMGYWGQGTSVTVS; M: DVKLLESGGGLVQPGGSLKLSCAASGFSLSTSGVGVGWFRQPSGKGLEWLALIWWDDDKYYNPSLKSQLSISKDFSRNQVFLKISNVDIADTATYYCARRDPFGYDNAMGYWGQGTSVTVS; L: DIQMTQSPASLSVSVGETVSITCRASENIYSSLAWYQQKQGKSPQLLVYSATILADGVPSRFSGSGSGTQYSLKINSLQSEDFGTYYCQHFWGTPYTFGGGTKLEIK; O: DIVMTQSPLSLSTSVGDRVSLTCKASQNVGTAVAWYQQKPGQSPKLLIYSASNRYTGVPDRFTGSGSGTDFTLTISNMQSEDLADYFCQQYSSYPLTFGAGTKLELR; N: DIVMTQSPLSLSTSVGDRVSLTCKASQNVGTAVAWYQQKPGQSPKLLIYSASNRYTGVPDRFTGSGSGTDFTLTISNMQSEDLADYFCQQYSSYPLTFGAGTKLELR; Q: EVQLQESGGGLMQPGGSMKLSCVASGFTFSNYWMNWVRQSPEKGLEWVAEIRLKSNNYATHYAESVKGRFTISRDDSKRSVYLQMNTLRAEDTGIYYCTRGNGNYRAMDYWGQGTSVTVS; P: EVQLQESGGGLMQPGGSMKLSCVASGFTFSNYWMNWVRQSPEKGLEWVAEIRLKSNNYATHYAESVKGRFTISRDDSKRSVYLQMNTLRAEDTGIYYCTRGNGNYRAMDYWGQGTSVTVS; U: DIQMTQSPASLSVSVGETVSITCRASENIYSSLAWYQQKQGKSPQLLVYSATILADGVPSRFSGSGSGTQYSLKINSLQSEDFGTYYCQHFWGTPYTFGGGTKLEIK; T: DIQMTQSPASLSVSVGETVSITCRASENIYSSLAWYQQKQGKSPQLLVYSATILADGVPSRFSGSGSGTQYSLKINSLQSEDFGTYYCQHFWGTPYTFGGGTKLEIK
Selected Chain(s)	A,C,B,E,D,G,F,I,H,J,M,L,O,N,Q,P,U,T
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                                          (00:23:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:25:00)

• Minimal score value: -3.2076
• Maximal score value: 2.2399
• Average score: -0.5604
• Total score value: -1350.0862

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
33	I	A	0.0698
34	P	A	-0.3659
35	L	A	0.0000
36	G	A	0.0000
37	V	A	0.0000
38	I	A	-0.0580
39	H	A	-1.2264
40	N	A	-1.7379
41	S	A	-1.0922
42	T	A	-0.7048
43	L	A	0.0000
44	Q	A	-0.2530
45	V	A	0.1892
46	S	A	-0.5644
47	D	A	-1.4580
48	V	A	-0.4776
49	D	A	-2.1099
50	K	A	-1.9105
51	L	A	-0.5761
52	V	A	0.5625
53	C	A	-0.5634
54	R	A	-1.8015
55	D	A	-1.3490
56	K	A	-1.3294
57	L	A	0.0000
58	S	A	-0.8611
59	S	A	-0.9388
60	T	A	0.0000
61	N	A	-1.3404
62	Q	A	0.0000
63	L	A	0.0000
64	R	A	-0.5015
65	S	A	0.0000
66	V	A	-0.0038
67	G	A	0.0000
68	L	A	0.0000
69	N	A	0.0000
70	L	A	-0.0811
71	E	A	-0.4382
72	G	A	-0.4120
73	N	A	-0.4240
74	G	A	-0.0644
75	V	A	0.1034
76	A	A	-0.1780
77	T	A	-0.4594
78	D	A	-1.1148
79	V	A	-0.8216
80	P	A	-1.2563
81	S	A	-0.9885
82	A	A	0.0000
83	T	A	0.0000
84	K	A	-2.2244
85	R	A	-1.6880
86	W	A	0.0000
87	G	A	-0.7610
88	F	A	0.0000
89	R	A	-0.4698
90	S	A	-0.7648
91	G	A	-0.7124
92	V	A	-0.4122
93	P	A	-0.4524
94	P	A	-0.2566
95	K	A	-0.3088
96	V	A	0.0000
97	V	A	0.0000
98	N	A	-0.3410
99	Y	A	0.0000
100	E	A	-0.4742
101	A	A	0.0000
102	G	A	0.0000
103	E	A	0.0000
104	W	A	-0.5376
105	A	A	0.0000
106	E	A	-1.5554
107	N	A	0.0000
108	C	A	0.0000
109	Y	A	0.0000
110	N	A	-1.1630
111	L	A	0.0000
112	E	A	-2.5302
113	I	A	0.0000
114	K	A	-2.1927
115	K	A	-1.9034
116	P	A	-1.9116
117	D	A	-2.9763
118	G	A	-2.2099
119	S	A	-2.0677
120	E	A	-2.7643
121	C	A	0.0000
122	L	A	0.0000
123	P	A	-0.5459
124	A	A	-0.5392
125	A	A	-0.6644
126	P	A	-1.1013
127	D	A	-1.9773
128	G	A	-1.3992
129	I	A	-0.9324
130	R	A	-0.9902
131	G	A	-0.4801
132	F	A	0.0000
133	P	A	0.0000
134	R	A	-0.6165
135	C	A	0.0000
136	R	A	-1.5648
137	Y	A	0.0000
138	V	A	-0.6538
139	H	A	0.0000
140	K	A	-1.7117
141	V	A	0.0000
142	S	A	-1.5808
143	G	A	-1.1590
144	T	A	-1.4801
145	G	A	0.0000
146	P	A	-0.7212
147	C	A	0.0000
148	A	A	-0.4437
149	G	A	-0.7742
150	D	A	-1.0026
151	F	A	-0.3125
152	A	A	0.0000
153	F	A	0.0000
154	H	A	0.0000
155	K	A	-1.5725
156	E	A	-1.8897
157	G	A	0.0000
158	A	A	0.0000
159	F	A	0.0000
160	F	A	0.0000
161	L	A	0.0000
162	Y	A	0.0000
163	D	A	-0.5015
164	R	A	0.0000
165	L	A	0.0000
166	A	A	0.0000
167	S	A	0.0000
168	T	A	0.0000
169	V	A	0.0000
170	I	A	0.0000
171	Y	A	0.0000
172	R	A	-1.1153
173	G	A	-1.1285
174	T	A	-0.7222
175	T	A	0.0000
176	F	A	0.0000
177	A	A	0.0000
178	E	A	-0.1948
179	G	A	0.0000
180	V	A	0.0000
181	V	A	0.0000
182	A	A	0.0000
183	F	A	0.0000
184	L	A	0.0000
185	I	A	-0.0564
186	L	A	0.0244
187	P	A	-0.4952
209	P	A	-0.1486
210	S	A	0.1124
211	S	A	0.0627
212	G	A	-0.2073
213	Y	A	0.4636
214	Y	A	1.1154
215	S	A	0.0688
216	T	A	-0.4201
217	T	A	-0.4983
218	I	A	0.0000
219	R	A	-1.5315
220	Y	A	0.0000
221	Q	A	-1.1119
222	A	A	0.0000
223	T	A	-0.7299
224	G	A	-1.0926
225	F	A	0.0000
226	G	A	-1.2961
227	T	A	-1.7867
228	N	A	-2.6359
229	E	A	-2.6843
230	T	A	-1.9512
231	E	A	-1.7506
232	Y	A	0.0000
233	L	A	0.0000
234	F	A	0.0000
235	E	A	0.0000
236	V	A	-0.8997
237	D	A	-1.3528
238	N	A	-1.8018
239	L	A	0.0000
240	T	A	0.0000
241	Y	A	0.0000
242	V	A	0.0000
243	Q	A	-1.5108
244	L	A	0.0000
245	E	A	-2.7100
246	S	A	-1.9413
247	R	A	-2.0818
248	F	A	-0.8981
249	T	A	-0.4756
250	P	A	0.0000
251	Q	A	-0.4751
252	F	A	-0.0373
253	L	A	0.0000
254	L	A	-0.3656
255	Q	A	-1.2286
256	L	A	-0.8278
257	N	A	-1.0507
258	E	A	-1.9192
259	T	A	0.0000
260	I	A	-0.2825
261	Y	A	0.4922
262	T	A	-0.0831
263	S	A	-0.7025
264	G	A	0.0000
265	K	A	-1.3257
266	R	A	-1.3300
267	S	A	-1.2807
268	N	A	-1.5653
269	T	A	-0.7667
270	T	A	0.0000
271	G	A	-0.4145
272	K	A	0.0000
273	L	A	0.0000
274	I	A	0.1336
275	W	A	0.0000
276	K	A	-1.5650
277	V	A	0.0000
278	N	A	-1.9307
299	R	A	-2.8774
300	K	A	-2.8161
301	I	A	-1.2997
302	R	A	-1.8765
303	S	A	0.0000
304	E	A	-1.9787
305	E	A	-1.7551
306	L	A	-0.2463
307	S	A	0.5688
308	F	A	1.8425
503	A	B	0.2196
504	I	B	0.3702
505	V	B	0.1801
506	N	B	0.0000
507	A	B	-0.3292
508	Q	B	-0.5333
509	P	B	-0.5034
510	K	B	-0.6206
511	C	B	0.0000
512	N	B	-0.1267
513	P	B	0.0000
514	N	B	0.0093
515	L	B	0.3965
516	H	B	0.0538
517	Y	B	0.0294
518	W	B	0.0000
519	T	B	-1.1034
520	T	B	-1.6952
521	Q	B	-2.6112
522	D	B	-3.2001
523	E	B	-3.0142
524	G	B	-1.4207
525	A	B	-0.0581
526	A	B	0.6575
527	I	B	2.2386
528	G	B	1.1173
529	L	B	1.3526
530	A	B	1.4430
531	W	B	0.7849
532	I	B	0.4463
533	P	B	0.2235
534	Y	B	0.3718
535	F	B	1.2293
536	G	B	0.8992
537	P	B	-0.1389
538	A	B	-0.4395
539	A	B	-0.7818
540	E	B	-1.2952
541	G	B	-0.9508
542	I	B	-1.0178
543	Y	B	0.0000
544	T	B	-1.6511
545	E	B	-1.6930
546	G	B	-0.1246
547	L	B	1.1813
548	M	B	0.8527
549	H	B	-0.3183
550	N	B	0.0000
551	Q	B	-1.0533
552	D	B	-1.1682
553	G	B	0.0000
554	L	B	-0.1242
555	I	B	0.0000
556	C	B	0.0000
557	G	B	0.0000
558	L	B	0.0546
559	R	B	0.0000
560	Q	B	-0.6239
561	L	B	0.0000
562	A	B	0.0000
563	N	B	-1.4517
564	E	B	-2.0737
565	T	B	0.0000
566	T	B	-0.7376
567	Q	B	-0.9538
568	A	B	-0.2865
569	L	B	0.0000
570	Q	B	0.0000
571	L	B	-0.2675
572	F	B	0.0341
573	L	B	0.0000
574	R	B	-0.3902
575	A	B	-0.4636
576	T	B	-0.1303
577	T	B	-0.2068
578	E	B	-0.1755
579	L	B	-0.0754
580	R	B	-0.1553
581	T	B	0.0000
582	F	B	0.1176
583	S	B	-0.3551
584	I	B	0.0000
585	L	B	-0.4433
586	N	B	-1.0077
587	R	B	-1.2571
588	K	B	-0.7181
589	A	B	0.0000
590	I	B	0.0000
591	D	B	-0.8757
592	F	B	-0.4397
593	L	B	0.0000
594	L	B	0.0000
595	Q	B	-1.2959
596	R	B	0.0000
597	W	B	-0.3924
598	G	B	0.0000
599	G	B	-0.8194
600	T	B	-0.1505
601	C	B	0.0000
602	H	B	0.0000
603	I	B	1.3034
604	L	B	1.5307
605	G	B	0.7671
606	P	B	0.0956
607	D	B	-0.1299
608	C	B	0.3864
609	C	B	0.3350
610	I	B	0.9283
611	E	B	0.1421
612	P	B	-0.6321
613	H	B	-1.1847
614	D	B	-1.4104
615	W	B	0.0963
1	E	H	-2.0314
2	V	H	-1.2538
3	Q	H	-1.7090
4	L	H	-1.2066
5	Q	H	-1.4999
6	E	H	-1.0631
7	S	H	-0.9544
8	G	H	-0.9447
9	G	H	-0.5751
10	G	H	0.2884
11	L	H	1.1132
12	M	H	-0.0897
13	Q	H	-1.3399
14	P	H	-1.7291
15	G	H	-1.6850
16	G	H	-1.2443
17	S	H	-1.4320
18	M	H	-1.1452
19	K	H	-2.0077
20	L	H	0.0000
21	S	H	-0.6734
22	C	H	0.0000
23	V	H	-0.4115
24	A	H	0.0000
25	S	H	-1.1936
26	G	H	-1.1457
27	F	H	-0.6853
28	T	H	-0.4657
29	F	H	0.0000
30	S	H	-0.8802
31	N	H	-0.6623
32	Y	H	0.0000
33	W	H	0.0000
34	M	H	0.0000
35	N	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	R	H	0.0000
39	Q	H	-0.9298
40	S	H	0.0000
41	P	H	-1.6765
42	E	H	-2.8729
43	K	H	-2.9031
44	G	H	-1.6990
45	L	H	0.0000
46	E	H	-0.6772
47	W	H	0.0000
48	V	H	0.0000
49	A	H	0.0000
50	E	H	0.0000
51	I	H	0.0000
52	R	H	0.0000
52A	L	H	-1.1289
52B	K	H	-2.1755
52C	S	H	-1.5092
53	N	H	-1.4161
54	N	H	-1.8359
55	Y	H	-0.7615
56	A	H	-0.5499
57	T	H	-0.1612
58	H	H	-0.8746
59	Y	H	-1.2719
60	A	H	-1.5976
61	E	H	-2.6572
62	S	H	-1.6622
63	V	H	0.0000
64	K	H	-2.7881
65	G	H	-1.9009
66	R	H	-1.9004
67	F	H	0.0000
68	T	H	-0.8567
69	I	H	-0.1612
70	S	H	-0.2539
71	R	H	-0.6450
72	D	H	-1.4589
73	D	H	-1.9186
74	S	H	-1.7243
75	K	H	-2.3902
76	R	H	-1.8972
77	S	H	-1.0837
78	V	H	0.0000
79	Y	H	-0.2929
80	L	H	0.0000
81	Q	H	-1.2766
82	M	H	0.0000
82A	N	H	-1.8274
82B	T	H	-1.5979
82C	L	H	0.0000
83	R	H	-2.7993
84	A	H	-2.0359
85	E	H	-2.2016
86	D	H	0.0000
87	T	H	-0.3425
88	G	H	0.0000
89	I	H	0.1266
90	Y	H	0.0000
91	Y	H	0.0000
92	C	H	0.0000
93	T	H	0.0000
94	R	H	0.0000
95	G	H	0.0000
96	N	H	-0.4124
97	G	H	0.0000
98	N	H	0.0000
99	Y	H	-0.2422
100	R	H	-0.2341
100A	A	H	0.0000
100B	M	H	0.0000
101	D	H	-0.4133
102	Y	H	0.0570
103	W	H	-0.0405
104	G	H	0.0000
105	Q	H	-1.5857
106	G	H	0.0000
107	T	H	-0.6391
108	S	H	-0.0673
109	V	H	0.0000
110	T	H	-0.0617
111	V	H	-0.6265
112	S	H	-0.7091
1	D	L	-1.9811
2	I	L	-1.5463
3	Q	L	-1.8398
4	M	L	-1.1317
5	T	L	-0.6607
6	Q	L	0.0000
7	S	L	-0.5558
8	P	L	-0.3812
9	A	L	-0.4774
10	S	L	-0.5583
11	L	L	-0.2145
12	S	L	-0.2710
13	V	L	0.0000
14	S	L	0.3717
15	V	L	1.2176
16	G	L	-0.1337
17	E	L	-0.4556
18	T	L	-0.8067
19	V	L	0.0000
20	S	L	-0.6672
21	I	L	0.0000
22	T	L	-0.6747
23	C	L	0.0000
24	R	L	-1.7852
25	A	L	-1.5689
26	S	L	-1.6799
27	E	L	-1.8427
28	N	L	0.0000
29	I	L	1.4591
30	Y	L	0.0000
31	S	L	0.0000
32	S	L	0.0000
33	L	L	0.0000
34	A	L	0.0000
35	W	L	0.0000
36	Y	L	0.0000
37	Q	L	0.0000
38	Q	L	-1.3117
39	K	L	-1.9351
40	Q	L	-2.0293
41	G	L	-1.8261
42	K	L	-2.0968
43	S	L	-1.3029
44	P	L	0.0000
45	Q	L	-0.7755
46	L	L	0.0000
47	L	L	0.0000
48	V	L	0.0000
49	Y	L	0.0000
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