Project name: query_structure

Chain sequence(s)	A: AAKVMSLLMALVVLLIVAGNVLVIAAIGSTQRLQTLTNLFITSLACADLVVGLLVVPFGATLVVRGTWLWGSFLCELWTSLDVLCVTASIETLCVIAIDRYLAITSPFRYQSLMTRARAKVIICTVWAISALVSFLPIMMHWWRDEDPQALKCYQDPGCCDFVTNRAYAIASSIISFYIPLLIMIFVYLRVYREAKEQIRKIDRASKRKTSRVMAMKEHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNRDLVPDWLFVAFNWLGYANSAMNPIIYCRSPDFRKAFKRLLA; C: QVQLQESGGGLVQAGGSLRLSCAASGSIFALNIMGWYRQAPGKQRELVAAIHSGGTTNYANSVKGRFTISRDNAANTVYLQMNSLKPEDTAVYYCNVKDFGAIIYDYDYWGQGTQVTVSS; B: AAKVMSLLMALVVLLIVAGNVLVIAAIGSTQRLQTLTNLFITSLACADLVVGLLVVPFGATLVVRGTWLWGSFLCELWTSLDVLCVTASIETLCVIAIDRYLAITSPFRYQSLMTRARAKVIICTVWAISALVSFLPIMMHWWRDEDPQALKCYQDPGCCDFVTNRAYAIASSIISFYIPLLIMIFVYLRVYREAKEQIRKIDRASMAMKEHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNRDLVPDWLFVAFNWLGYANSAMNPIIYCRSPDFRKAFKRLLAF; E: KIIHLTDDSFDTDVLKADGAILVDFWAEWSGPSKMIAPILDEIADEYQGKLTVAKLNIDQNPGTAPKYGIRGIPTLLLFKNGEVAATKVGALSKGQLKEFLDANLAE; D: QVQLQESGGGLVQAGGSLRLSCAASGSIFALNIMGWYRQAPGKQRELVAAIHSGGTTNYANSVKGRFTISRDNAANTVYLQMNSLKPEDTAVYYCNVKDFGAIIYDYDYWGQGTQVTVSS; F: DKIIHLTDDSFDTDVLKADGAILVDFWAEWSGPSKMIAPILDEIADEYQGKLTVAKLNIDQNPGTAPKYGIRGIPTLLLFKNGEVAATKVGALSKGQLKEFLDANLA
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                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:15:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:15:20)

• Minimal score value: -4.3664
• Maximal score value: 2.9831
• Average score: -0.415
• Total score value: -427.5002

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
3	K	E	-2.3248
4	I	E	-0.9594
5	I	E	-0.0870
6	H	E	-0.8349
7	L	E	0.0000
8	T	E	-1.7451
9	D	E	-2.5184
10	D	E	-2.8400
11	S	E	-2.0033
12	F	E	0.0000
13	D	E	-2.8012
14	T	E	-2.0874
15	D	E	-1.7110
16	V	E	0.0000
17	L	E	-2.1125
18	K	E	-2.8979
19	A	E	-2.4337
20	D	E	-2.7749
21	G	E	-2.2610
22	A	E	-1.5699
23	I	E	0.0000
24	L	E	0.0000
25	V	E	0.0000
26	D	E	0.0000
27	F	E	0.0000
28	W	E	-0.5774
29	A	E	0.0000
30	E	E	-1.9718
31	W	E	-0.2065
32	S	E	0.0000
33	G	E	-1.0091
34	P	E	-0.7981
35	S	E	0.0000
36	K	E	-1.8330
37	M	E	-0.4581
38	I	E	0.0000
39	A	E	-1.1207
40	P	E	-1.4337
41	I	E	-1.3368
42	L	E	0.0000
43	D	E	-3.4345
44	E	E	-3.7519
45	I	E	0.0000
46	A	E	0.0000
47	D	E	-4.3664
48	E	E	-4.0667
49	Y	E	0.0000
50	Q	E	-3.6010
51	G	E	-2.4016
52	K	E	-2.7539
53	L	E	0.0000
54	T	E	-1.2828
55	V	E	0.0000
56	A	E	0.0000
57	K	E	0.0000
58	L	E	0.0000
59	N	E	-1.3577
60	I	E	-1.1468
61	D	E	-1.9466
62	Q	E	-2.1842
63	N	E	0.0000
64	P	E	-1.3490
65	G	E	-1.4136
66	T	E	0.0000
67	A	E	0.0000
68	P	E	-1.3067
69	K	E	-1.6923
70	Y	E	-0.5707
71	G	E	-1.1595
72	I	E	-0.8687
73	R	E	-1.6589
74	G	E	-0.6529
75	I	E	0.0026
76	P	E	0.0000
77	T	E	0.0000
78	L	E	0.0000
79	L	E	0.0000
80	L	E	0.0000
81	F	E	0.0000
82	K	E	-1.9353
83	N	E	-2.7075
84	G	E	-2.3473
85	E	E	-1.8661
86	V	E	-0.1264
87	A	E	-0.2999
88	A	E	-0.1734
89	T	E	0.0114
90	K	E	-0.2468
91	V	E	0.4253
92	G	E	0.2931
93	A	E	-0.2572
94	L	E	-0.4397
95	S	E	-0.9049
96	K	E	-1.9263
97	G	E	-2.0288
98	Q	E	-2.3765
99	L	E	0.0000
100	K	E	-2.9064
101	E	E	-3.2696
102	F	E	-1.9709
103	L	E	0.0000
104	D	E	-2.9113
105	A	E	-1.7738
106	N	E	-1.4871
107	L	E	-1.3389
108	A	E	-1.4860
109	E	E	-2.1992
40	A	A	-0.4324
41	A	A	0.0462
42	K	A	-0.6964
43	V	A	1.6539
44	M	A	1.7325
45	S	A	1.6543
46	L	A	2.4442
47	L	A	2.2921
48	M	A	0.0000
49	A	A	1.8988
50	L	A	2.3896
51	V	A	2.0769
52	V	A	2.2411
53	L	A	2.7441
54	L	A	2.3604
55	I	A	0.0000
56	V	A	2.0898
57	A	A	1.5250
58	G	A	1.5026
59	N	A	0.0000
60	V	A	1.7297
61	L	A	1.4066
62	V	A	0.0000
63	I	A	0.8910
64	A	A	0.6027
65	A	A	0.0000
66	I	A	0.0000
67	G	A	-1.0237
68	S	A	-0.9384
69	T	A	-2.0742
70	Q	A	-2.6157
71	R	A	-2.9384
72	L	A	0.0000
73	Q	A	-2.2569
74	T	A	-1.3942
75	L	A	0.0000
76	T	A	0.0000
77	N	A	-0.2404
78	L	A	-0.4621
79	F	A	0.0000
80	I	A	0.0000
81	T	A	0.0875
82	S	A	0.0000
83	L	A	0.0000
84	A	A	0.0000
85	C	A	0.7204
86	A	A	0.0000
87	D	A	0.0000
88	L	A	1.4063
89	V	A	1.4138
90	V	A	0.0000
91	G	A	0.0000
92	L	A	2.1890
93	L	A	1.9625
94	V	A	0.0000
95	V	A	0.0000
96	P	A	0.8492
97	F	A	1.2055
98	G	A	0.0000
99	A	A	0.6421
100	T	A	0.6147
101	L	A	0.4864
102	V	A	1.3198
103	V	A	1.1936
104	R	A	-0.7985
105	G	A	-0.3960
106	T	A	-0.2909
107	W	A	0.0000
108	L	A	0.7264
109	W	A	1.1881
110	G	A	0.5991
111	S	A	0.5498
112	F	A	2.1966
113	L	A	1.7230
114	C	A	1.0383
115	E	A	1.0315
116	L	A	1.2311
117	W	A	1.0710
118	T	A	0.0000
119	S	A	0.0000
120	L	A	0.6929
121	D	A	0.3904
122	V	A	0.3727
123	L	A	0.8329
124	C	A	0.0000
125	V	A	0.0000
126	T	A	0.0000
127	A	A	0.0000
128	S	A	0.0000
129	I	A	0.0000
130	E	A	0.2554
131	T	A	0.0000
132	L	A	0.0000
133	C	A	0.0000
134	V	A	0.5388
135	I	A	0.0000
136	A	A	0.0000
137	I	A	1.1777
138	D	A	0.0000
139	R	A	0.0000
140	Y	A	0.4757
141	L	A	0.1243
142	A	A	0.0000
143	I	A	0.0000
144	T	A	-0.4042
145	S	A	-0.6866
146	P	A	-0.7144
147	F	A	-1.2939
148	R	A	-2.1977
149	Y	A	-1.0607
150	Q	A	-1.8609
151	S	A	-1.7825
152	L	A	-0.4652
153	M	A	-0.8937
154	T	A	-1.4577
155	R	A	-2.1364
156	A	A	-1.2153
157	R	A	-0.6773
158	A	A	0.0000
159	K	A	-0.5324
160	V	A	1.3618
161	I	A	1.0696
162	I	A	0.9860
163	C	A	1.4147
164	T	A	1.1759
165	V	A	0.0000
166	W	A	1.2710
167	A	A	1.2435
168	I	A	1.6095
169	S	A	0.0000
170	A	A	1.4597
171	L	A	2.1788
172	V	A	0.0000
173	S	A	0.0000
174	F	A	1.3318
175	L	A	1.2934
176	P	A	0.0000
177	I	A	0.0000
178	M	A	1.0401
179	M	A	0.8935
180	H	A	-0.0912
181	W	A	0.0000
182	W	A	0.0000
183	R	A	-0.9744
184	D	A	-2.0589
185	E	A	-2.8451
186	D	A	-2.8682
187	P	A	-1.8939
188	Q	A	-2.1255
189	A	A	0.0000
190	L	A	-1.2593
191	K	A	-2.5012
192	C	A	0.0000
193	Y	A	-1.4642
194	Q	A	-2.1633
195	D	A	-2.4582
196	P	A	-1.0005
197	G	A	-0.7792
198	C	A	-1.2179
199	C	A	0.0000
200	D	A	-1.2954
201	F	A	0.0048
202	V	A	-0.4124
203	T	A	0.0000
204	N	A	0.0000
205	R	A	-1.4005
206	A	A	-0.6498
207	Y	A	0.0000
208	A	A	0.0000
209	I	A	0.5635
210	A	A	0.5516
211	S	A	0.0000
212	S	A	0.0000
213	I	A	1.8171
214	I	A	1.6149
215	S	A	0.0000
216	F	A	0.0000
217	Y	A	1.7175
218	I	A	2.0973
219	P	A	0.0000
220	L	A	1.7737
221	L	A	2.3797
222	I	A	2.4151
223	M	A	0.0000
224	I	A	2.3796
225	F	A	2.9537
226	V	A	1.7854
227	Y	A	0.0000
228	L	A	1.2576
229	R	A	-0.6425
230	V	A	0.0000
231	Y	A	-0.7896
232	R	A	-2.7657
233	E	A	-2.6841
234	A	A	0.0000
235	K	A	-3.3200
236	E	A	-4.1256
237	Q	A	-3.0006
238	I	A	0.0000
239	R	A	-3.9173
240	K	A	-3.5130
241	I	A	-2.5287
242	D	A	0.0000
243	R	A	-3.8514
272	A	A	-2.8986
273	S	A	0.0000
274	K	A	-3.6102
275	R	A	-3.9224
276	K	A	-3.4169
277	T	A	-1.9442
278	S	A	-1.3938
279	R	A	0.1248
280	V	A	1.8190
281	M	A	1.0745
282	A	A	0.8199
283	M	A	0.8771
284	K	A	0.0000
285	E	A	0.0000
286	H	A	-0.9637
287	K	A	-1.2072
288	A	A	0.0000
289	L	A	-0.6919
290	K	A	-1.8303
291	T	A	-0.7367
292	L	A	-0.1202
293	G	A	-0.4601
294	I	A	0.3736
295	I	A	0.0000
296	M	A	0.6391
297	G	A	0.4102
298	V	A	0.9861
299	F	A	0.0000
300	T	A	1.0242
301	L	A	1.8055
302	C	A	0.0000
303	W	A	0.0000
304	L	A	1.2609
305	P	A	1.0638
306	F	A	1.2697
307	F	A	0.0000
308	L	A	1.2800
309	V	A	0.0000
310	N	A	0.0000
311	I	A	0.8600
312	V	A	1.0162
313	N	A	-0.3522
314	V	A	0.0000
315	F	A	0.8008
316	N	A	-0.8568
317	R	A	-1.8017
318	D	A	-1.9218
319	L	A	0.1534
320	V	A	-0.1069
321	P	A	-0.4347
322	D	A	-1.1419
323	W	A	0.9832
324	L	A	0.8769
325	F	A	0.7941
326	V	A	1.1767
327	A	A	1.0314
328	F	A	1.3266
329	N	A	0.7450
330	W	A	0.7563
331	L	A	1.0529
332	G	A	0.0000
333	Y	A	0.0000
334	A	A	0.5301
335	N	A	0.0000
336	S	A	0.0000
337	A	A	1.1837
338	M	A	0.9785
339	N	A	0.0000
340	P	A	0.9569
341	I	A	1.3989
342	I	A	0.0000
343	Y	A	0.0000
344	C	A	0.0000
345	R	A	-1.5459
346	S	A	-1.3955
347	P	A	-1.4933
348	D	A	-1.9875
349	F	A	0.0000
350	R	A	-3.5188
351	K	A	-3.6530
352	A	A	0.0000
353	F	A	-1.5872
354	K	A	-2.7176
355	R	A	-2.5177
356	L	A	-0.3016
357	L	A	0.7872
358	A	A	0.0436
1	Q	C	-1.6026
2	V	C	0.0000
3	Q	C	-1.9076
4	L	C	-1.3006
5	Q	C	-1.7780
6	E	C	-1.4299
7	S	C	-1.2161
8	G	C	-1.2148
9	G	C	-0.7676
10	G	C	0.2207
11	L	C	1.1257
12	V	C	0.1079
13	Q	C	-1.2069
14	A	C	-1.4276
15	G	C	-1.3087
16	G	C	-1.0354
17	S	C	-1.2374
18	L	C	-0.9096
19	R	C	-2.0263
20	L	C	0.0000
21	S	C	-0.9312
22	C	C	0.0000
23	A	C	-0.9188
24	A	C	0.0000
25	S	C	-1.1823
26	G	C	-0.9485
27	S	C	-0.3063
28	I	C	0.0000
29	F	C	0.0000
30	A	C	0.0000
31	L	C	0.0000
32	N	C	0.0000
33	I	C	0.0000
34	M	C	0.0000
35	G	C	0.0000
36	W	C	0.0000
37	Y	C	-0.2772
38	R	C	0.0000
39	Q	C	-2.2579
40	A	C	-1.9245
41	P	C	-1.4166
42	G	C	-1.9038
43	K	C	-3.2113
44	Q	C	-3.3124
45	R	C	-3.0648
46	E	C	-2.1997
47	L	C	-0.4804
48	V	C	0.0000
49	A	C	0.0000
50	A	C	0.0000
51	I	C	0.0000
52	H	C	0.0000
53	S	C	0.0000
54	G	C	-1.1712
55	G	C	-0.9275
56	T	C	-0.7720
57	T	C	-0.7087
58	N	C	-1.2828
59	Y	C	-0.9192
60	A	C	-1.1898
61	N	C	-2.1842
62	S	C	-1.5600
63	V	C	0.0000
64	K	C	-2.5354
65	G	C	-1.7083
66	R	C	-1.5456
67	F	C	0.0000
68	T	C	-0.9407
69	I	C	0.0000
70	S	C	-0.6724
71	R	C	-1.1325
72	D	C	-1.4603
73	N	C	-2.1805
74	A	C	-1.7804
75	A	C	-0.7511
76	N	C	-0.9385
77	T	C	-0.8799
78	V	C	0.0000
79	Y	C	-0.6092
80	L	C	0.0000
81	Q	C	-1.3155
82	M	C	0.0000
83	N	C	-1.4874
84	S	C	-1.1604
85	L	C	0.0000
86	K	C	-2.1646
87	P	C	-1.8288
88	E	C	-2.2989
89	D	C	0.0000
90	T	C	-0.9178
91	A	C	0.0000
92	V	C	-0.5639
93	Y	C	0.0000
94	Y	C	-0.4821
95	C	C	0.0000
96	N	C	0.0000
97	V	C	0.0000
98	K	C	-0.4818
99	D	C	0.0000
100	F	C	0.0000
101	G	C	0.0000
102	A	C	-0.4110
103	I	C	0.0000
104	I	C	0.0000
105	Y	C	-0.3675
106	D	C	-0.6298
107	Y	C	0.1142
108	D	C	-0.4925
109	Y	C	-0.0844
110	W	C	-0.2573
111	G	C	-0.8395
112	Q	C	-1.4242
113	G	C	-0.9834
114	T	C	-1.0856
115	Q	C	-1.0294
116	V	C	0.0000
117	T	C	-0.3026
118	V	C	0.0000
119	S	C	-0.8102
120	S	C	-1.0567
2	D	F	-2.9512
3	K	F	-2.3116
4	I	F	-1.2172
5	I	F	-0.4580
6	H	F	-1.2091
7	L	F	0.0000
8	T	F	-1.6312
9	D	F	-2.2937
10	D	F	-2.6862
11	S	F	-1.8587
12	F	F	0.0000
13	D	F	-2.5119
14	T	F	-1.9473
15	D	F	-1.6570
16	V	F	0.0000
17	L	F	-2.2465
18	K	F	-2.9266
19	A	F	-2.4386
20	D	F	-2.8280
21	G	F	-2.3027
22	A	F	-1.6566
23	I	F	0.0000
24	L	F	0.0000
25	V	F	0.0000
26	D	F	0.0000
27	F	F	0.0000
28	W	F	-0.5111
29	A	F	0.0000
30	E	F	-1.9103
31	W	F	-0.1613
32	S	F	0.0000
33	G	F	-0.9465
34	P	F	-0.7546
35	S	F	0.0000
36	K	F	-1.6323
37	M	F	-0.3422
38	I	F	0.0000
39	A	F	-0.8309
40	P	F	-1.0074
41	I	F	-0.9037
42	L	F	0.0000
43	D	F	-2.4404
44	E	F	-2.1332
45	I	F	0.0000
46	A	F	0.0000
47	D	F	-1.9072
48	E	F	-2.1003
49	Y	F	0.0000
50	Q	F	-1.5922
51	G	F	-1.4751
52	K	F	-2.0156
53	L	F	0.0000
54	T	F	-0.8596
55	V	F	0.0000
56	A	F	0.0000
57	K	F	0.0000
58	L	F	0.0000
59	N	F	-1.2680
60	I	F	-1.0550
61	D	F	-1.7929
62	Q	F	-2.0912
63	N	F	0.0000
64	P	F	-1.2817
65	G	F	-1.3716
66	T	F	0.0000
67	A	F	-1.0611
68	P	F	-1.3094
69	K	F	-1.7324
70	Y	F	-0.6292
71	G	F	-1.1703
72	I	F	-0.8633
73	R	F	-1.6647
74	G	F	-0.6851
75	I	F	-0.1751
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