Project name: query_structure

Chain sequence(s)	A: LEKHSWYHGPVSRNAAEYLLSSGINGSFLVRESESSPGQRSISLRYEGRVYHYRINTASDGKLYVSSESRFNTLAELVHHHSTVADGLITTLHYPAPK; D: GGSGSSVSSVPTKLEVVDATPTSLKISWDAYYSSWQNVKYYRITYGETGGDSPVQEFTVPGYYSTATISGLKPGVDYTITVYAYDTFFPGYEPNSPISINYRT
Selected Chain(s)	A,D
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                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:55)

• Minimal score value: -2.6482
• Maximal score value: 1.5405
• Average score: -0.6727
• Total score value: -135.2042

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
141	L	A	0.0014
142	E	A	-2.1029
143	K	A	-2.2165
144	H	A	-1.4155
145	S	A	0.0000
146	W	A	0.0000
147	Y	A	0.0000
148	H	A	-0.9474
149	G	A	0.0000
150	P	A	-1.3574
151	V	A	-1.2425
152	S	A	-2.0226
153	R	A	-2.6254
154	N	A	-1.8451
155	A	A	-0.6838
156	A	A	0.0000
157	E	A	-0.7138
158	Y	A	0.7991
159	L	A	0.6150
160	L	A	0.0000
161	S	A	0.1679
162	S	A	0.1961
163	G	A	0.4945
164	I	A	0.3326
165	N	A	-0.5835
166	G	A	0.0000
167	S	A	0.0000
168	F	A	0.0000
169	L	A	0.0000
170	V	A	0.0000
171	R	A	0.0000
172	E	A	-1.9263
173	S	A	-2.2861
174	E	A	-2.6482
175	S	A	-1.5898
176	S	A	-1.3040
177	P	A	-1.5091
178	G	A	-1.4255
179	Q	A	-2.1841
180	R	A	-2.0910
181	S	A	0.0000
182	I	A	0.0000
183	S	A	0.0000
184	L	A	0.0000
185	R	A	-0.8700
186	Y	A	-0.9981
187	E	A	-2.2689
188	G	A	-2.0633
189	R	A	-2.4028
190	V	A	-0.9329
191	Y	A	-0.1327
192	H	A	-0.8695
193	Y	A	-0.8199
194	R	A	-2.1506
195	I	A	0.0000
196	N	A	-1.9856
197	T	A	-1.7368
198	A	A	-1.4224
199	S	A	-1.4843
200	D	A	-2.4433
201	G	A	-2.1098
202	K	A	-2.1965
203	L	A	-1.2877
204	Y	A	-1.1830
205	V	A	-0.7701
206	S	A	-1.0296
207	S	A	-1.3774
208	E	A	-2.2122
209	S	A	-1.4519
210	R	A	-1.7562
211	F	A	-0.9891
212	N	A	-1.8338
213	T	A	-0.8397
214	L	A	-0.1884
215	A	A	0.1026
216	E	A	-0.3913
217	L	A	0.0000
218	V	A	0.0000
219	H	A	0.1985
220	H	A	-0.0268
221	H	A	0.0000
222	S	A	0.1480
223	T	A	0.3866
224	V	A	0.6747
225	A	A	0.3169
226	D	A	-0.5434
227	G	A	-0.5081
228	L	A	0.0000
229	I	A	0.8314
230	T	A	0.3049
231	T	A	0.1894
232	L	A	0.0000
233	H	A	-0.3629
234	Y	A	0.2116
235	P	A	0.0000
236	A	A	0.0000
237	P	A	-0.4000
238	K	A	-1.6138
1	G	D	-0.3789
2	G	D	-0.7563
3	S	D	-0.7634
4	G	D	-0.7691
5	S	D	-0.4977
6	S	D	0.1416
7	V	D	1.3754
8	S	D	0.8569
9	S	D	0.8446
10	V	D	1.5405
11	P	D	0.1238
12	T	D	-1.0603
13	K	D	-2.0609
14	L	D	0.0000
15	E	D	-2.1041
16	V	D	-0.2918
17	V	D	0.4352
18	D	D	-0.7667
19	A	D	-0.6444
20	T	D	-0.5664
21	P	D	-1.0788
22	T	D	-1.2069
23	S	D	-1.1948
24	L	D	0.0000
25	K	D	-0.7851
26	I	D	0.0000
27	S	D	-1.1585
28	W	D	0.0000
29	D	D	-2.0529
30	A	D	-1.2621
31	Y	D	-0.6767
32	Y	D	0.0000
33	S	D	-0.9425
34	S	D	-0.6713
35	W	D	-0.5082
36	Q	D	-1.7050
37	N	D	-1.9301
38	V	D	0.0000
39	K	D	0.0000
40	Y	D	0.0000
41	Y	D	0.0000
42	R	D	-0.5729
43	I	D	0.0000
44	T	D	-0.6399
45	Y	D	0.0000
46	G	D	0.0000
47	E	D	-1.2993
48	T	D	-1.0338
49	G	D	-1.2393
50	G	D	-1.5659
51	D	D	-2.0239
52	S	D	-1.0565
53	P	D	-0.4149
54	V	D	0.3276
55	Q	D	-1.1814
56	E	D	-2.0005
57	F	D	-1.3471
58	T	D	0.0000
59	V	D	0.0000
60	P	D	0.0000
61	G	D	-0.1354
62	Y	D	0.3845
63	Y	D	0.5057
64	S	D	-0.2996
65	T	D	-0.2935
66	A	D	0.0000
67	T	D	-0.3477
68	I	D	0.0000
69	S	D	-0.8001
70	G	D	-1.0197
71	L	D	0.0000
72	K	D	-2.2968
73	P	D	-1.7459
74	G	D	-1.4296
75	V	D	-1.0287
76	D	D	-1.5906
77	Y	D	0.0000
78	T	D	-0.7169
79	I	D	0.0000
80	T	D	-0.3702
81	V	D	0.0000
82	Y	D	-0.3252
83	A	D	0.0000
84	Y	D	0.0000
85	D	D	-0.9680
86	T	D	-0.1066
87	F	D	0.0000
88	F	D	1.3412
89	P	D	0.2985
90	G	D	-0.3379
91	Y	D	-0.4737
92	E	D	-1.9015
93	P	D	-1.5791
94	N	D	-1.7482
95	S	D	-1.0541
96	P	D	-0.6212
97	I	D	0.0000
98	S	D	-0.5753
99	I	D	-0.7438
100	N	D	-1.4381
101	Y	D	-0.9880
102	R	D	-2.3270
103	T	D	-1.5069