Project name: VP7 mut 1jul26 [mutate: AF4A] [mutate: FY4A] [mutate: YN4A] [mutate: YT5A] [mutate: LD15A] [mutate: VG54A] [mutate: GD54A] [mutate: IV108A] [mutate: VT108A] [mutate: TS108A] [mutate: SG108A] [mutate: TQ109A] [mutate: LT146A] [mutate: TG147A] [mutate: IE206A, DN208A] [mutate: AT258A] [mutate: TC258A] [mutate: CD258A] [mutate: AG259A] [mutate: GQ259A] [mutate: YF261A] [mutate: FW261A]

Chain sequence(s)	A: MDTNTANSTQEEPFDTSTLCLYYPTEAATEINDTEWKDTLSQLFLTKGWPTGSDYFKEYTDIASFSVDPQLYCDYNIVLMKYDSNLELDMSELADLILNEWLCNPMDGQLYYYQQTDEANKWISMGSSCTIKVCPLNTQTLGIGCTGTDTNTFEEVATAEKLVITDVVDGVNHKLDVTTNTCTIRNCKKLGPRENVAVIQVGGSNELNITADPTTAPQTERMMRINWKKWWQVFYTVVDYVNQIVQVMSKRSRSLNSDQFFYRV
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	FW261A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.338389 kcal/mol

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 A 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]       FoldX:    Building mutant model                                                       (00:00:57)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:59)

• Minimal score value: -3.637
• Maximal score value: 1.8755
• Average score: -0.7886
• Total score value: -208.1905

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	M	A	0.0077
2	D	A	-1.6808
3	T	A	-1.2981
4	N	A	-1.8910
5	T	A	-1.3528
6	A	A	-1.0644
7	N	A	-1.7492
8	S	A	-1.5597
9	T	A	-2.1296
10	Q	A	-2.9971
11	E	A	-3.6009
12	E	A	-3.4863
13	P	A	-2.5388
14	F	A	-1.6029
15	D	A	-2.3787
16	T	A	-1.1025
17	S	A	0.0000
18	T	A	-0.2970
19	L	A	0.0000
20	C	A	0.0000
21	L	A	0.0000
22	Y	A	0.0000
23	Y	A	0.0000
24	P	A	0.0000
25	T	A	-1.4442
26	E	A	-1.8818
27	A	A	0.0000
28	A	A	-1.5441
29	T	A	-1.6521
30	E	A	-2.4022
31	I	A	0.0000
32	N	A	-2.3923
33	D	A	-2.1616
34	T	A	-1.9598
35	E	A	-3.0654
36	W	A	0.0000
37	K	A	-2.3212
38	D	A	-3.0628
39	T	A	-1.9619
40	L	A	0.0000
41	S	A	-1.4984
42	Q	A	-1.4967
43	L	A	-0.6641
44	F	A	0.0000
45	L	A	-0.1454
46	T	A	-0.2879
47	K	A	-0.8815
48	G	A	-0.6790
49	W	A	0.0000
50	P	A	-0.7457
51	T	A	-0.5124
52	G	A	-0.3997
53	S	A	0.0000
54	D	A	-0.0932
55	Y	A	0.1800
56	F	A	-0.3751
57	K	A	-1.5189
58	E	A	-2.2657
59	Y	A	0.0000
60	T	A	-0.8479
61	D	A	-0.8492
62	I	A	0.0000
63	A	A	0.0000
64	S	A	-0.5516
65	F	A	0.0000
66	S	A	0.0000
67	V	A	-0.3150
68	D	A	-1.8621
69	P	A	-1.2049
70	Q	A	-1.2352
71	L	A	0.0000
72	Y	A	0.8304
73	C	A	0.0000
74	D	A	-1.2398
75	Y	A	0.0000
76	N	A	0.0000
77	I	A	0.0000
78	V	A	0.0000
79	L	A	0.0000
80	M	A	0.0000
81	K	A	-1.3134
82	Y	A	-1.1753
83	D	A	-1.9729
84	S	A	-1.8598
85	N	A	-2.0071
86	L	A	-2.1308
87	E	A	-2.8479
88	L	A	0.0000
89	D	A	-2.7998
90	M	A	0.0000
91	S	A	-1.4408
92	E	A	-1.9430
93	L	A	0.0000
94	A	A	0.0000
95	D	A	-1.8537
96	L	A	0.0000
97	I	A	0.0000
98	L	A	0.0000
99	N	A	0.0000
100	E	A	-0.9259
101	W	A	-0.0244
102	L	A	0.9010
103	C	A	-0.2204
104	N	A	-1.4379
105	P	A	-1.3831
106	M	A	-1.0955
107	D	A	-0.8640
108	G	A	-0.5658
109	Q	A	-0.4856
110	L	A	1.4720
111	Y	A	1.7511
112	Y	A	1.1383
113	Y	A	0.1923
114	Q	A	-1.2636
115	Q	A	0.0000
116	T	A	-2.1539
117	D	A	-3.6370
118	E	A	-3.3582
119	A	A	-2.0550
120	N	A	0.0000
121	K	A	-2.0976
122	W	A	0.0000
123	I	A	0.0000
124	S	A	0.0000
125	M	A	-0.2197
126	G	A	-0.6991
127	S	A	-0.7866
128	S	A	-0.7927
129	C	A	0.0000
130	T	A	-0.3483
131	I	A	0.0000
132	K	A	-1.4228
133	V	A	0.0000
134	C	A	0.0000
135	P	A	0.3653
136	L	A	0.0000
137	N	A	-0.4348
138	T	A	-0.8050
139	Q	A	-1.1499
140	T	A	-0.1666
141	L	A	0.6839
142	G	A	0.7544
143	I	A	1.8364
144	G	A	0.3416
145	C	A	-0.1852
146	T	A	-0.1906
147	G	A	-0.2550
148	T	A	-0.5981
149	D	A	-1.3234
150	T	A	-1.6790
151	N	A	-2.1346
152	T	A	-1.6480
153	F	A	0.0000
154	E	A	-2.5409
155	E	A	-1.8917
156	V	A	-0.1297
157	A	A	0.0000
158	T	A	-0.4794
159	A	A	-0.4238
160	E	A	-1.0863
161	K	A	-1.3765
162	L	A	0.0000
163	V	A	0.0000
164	I	A	-0.1402
165	T	A	0.0000
166	D	A	-1.8382
167	V	A	-0.7419
168	V	A	-0.1138
169	D	A	-2.4716
170	G	A	-1.3846
171	V	A	-0.3745
172	N	A	-0.4328
173	H	A	0.0000
174	K	A	-0.1770
175	L	A	0.0000
176	D	A	-1.4856
177	V	A	-0.7424
178	T	A	-0.5553
179	T	A	-1.0001
180	N	A	-1.3563
181	T	A	-0.8700
182	C	A	0.0000
183	T	A	-0.5308
184	I	A	0.0000
185	R	A	-1.3512
186	N	A	-1.2978
187	C	A	0.0000
188	K	A	-1.3866
189	K	A	-0.9428
190	L	A	0.4800
191	G	A	-0.3190
192	P	A	-1.2028
193	R	A	-1.6097
194	E	A	-2.4117
195	N	A	0.0000
196	V	A	0.0000
197	A	A	0.0000
198	V	A	0.0000
199	I	A	0.0000
200	Q	A	0.0000
201	V	A	0.0000
202	G	A	-1.2100
203	G	A	-1.3171
204	S	A	-1.5870
205	N	A	-2.2755
206	E	A	-2.3672
207	L	A	-0.9610
208	N	A	-0.8277
209	I	A	0.5059
210	T	A	0.1889
211	A	A	-0.8873
212	D	A	-1.5435
213	P	A	-1.2595
214	T	A	-0.9081
215	T	A	-0.8606
216	A	A	-0.5928
217	P	A	-0.8892
218	Q	A	-1.9071
219	T	A	-1.5504
220	E	A	-2.4543
221	R	A	-1.7232
222	M	A	-0.8445
223	M	A	-0.2647
224	R	A	-0.3459
225	I	A	0.0000
226	N	A	-1.6196
227	W	A	-1.0813
228	K	A	-2.2086
229	K	A	-2.2986
230	W	A	0.0000
231	W	A	-0.5142
232	Q	A	-0.5249
233	V	A	0.0000
234	F	A	0.0000
235	Y	A	0.3690
236	T	A	-0.1001
237	V	A	0.0000
238	V	A	0.0000
239	D	A	-1.3201
240	Y	A	-0.1873
241	V	A	0.0000
242	N	A	-1.3847
243	Q	A	-1.1946
244	I	A	0.0000
245	V	A	0.0000
246	Q	A	-1.4936
247	V	A	-0.6183
248	M	A	0.0000
249	S	A	-1.8750
250	K	A	-2.9815
251	R	A	-2.6978
252	S	A	-2.0734
253	R	A	-2.3990
254	S	A	-1.0145
255	L	A	-0.3644
256	N	A	-1.8553
257	S	A	-1.4024
258	D	A	-1.8192
259	Q	A	-0.6676
260	F	A	1.4820
261	W	A	1.8755	mutated: FW261A
262	Y	A	1.8342
263	R	A	0.1839
264	V	A	1.3737