Project name: VP7 mut 1jul26 [mutate: AF4A]

Chain sequence(s)	A: MDTAYANSTQEEPFLTSTLCLYYPTEAATEINDTEWKDTLSQLFLTKGWPTGSVYFKEYTDIASFSVDPQLYCDYNIVLMKYDSNLELDMSELADLILNEWLCNPMDITLYYYQQTDEANKWISMGSSCTIKVCPLNTQTLGIGCLTTDTNTFEEVATAEKLVITDVVDGVNHKLDVTTNTCTIRNCKKLGPRENVAVIQVGGSNILDITADPTTAPQTERMMRINWKKWWQVFYTVVDYVNQIVQVMSKRSRSLNSAAFYYRV
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	AF4A
Energy difference between WT (input) and mutated protein (by FoldX)	0.824673 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                                                       (00:00:55)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:57)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:53)

• Minimal score value: -3.6371
• Maximal score value: 2.6874
• Average score: -0.5826
• Total score value: -153.8046

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	0.3798
2	D	A	-0.5666
3	T	A	0.6044
4	F	A	1.9904	mutated: AF4A
5	Y	A	1.5831
6	A	A	0.5600
7	N	A	-0.8812
8	S	A	-1.3450
9	T	A	-2.1311
10	Q	A	-2.9971
11	E	A	-3.1860
12	E	A	-2.7775
13	P	A	-1.7095
14	F	A	0.0296
15	L	A	0.9442
16	T	A	0.5179
17	S	A	0.0000
18	T	A	0.2220
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	-1.4565
26	E	A	-1.9073
27	A	A	0.0000
28	A	A	-1.5626
29	T	A	-1.6902
30	E	A	-2.4819
31	I	A	0.0000
32	N	A	-2.4181
33	D	A	-2.1649
34	T	A	-1.9504
35	E	A	-3.0484
36	W	A	0.0000
37	K	A	-2.2207
38	D	A	-3.0344
39	T	A	-1.9422
40	L	A	0.0000
41	S	A	-1.3803
42	Q	A	-1.4868
43	L	A	-0.6555
44	F	A	0.0000
45	L	A	-0.0958
46	T	A	-0.2889
47	K	A	-0.8828
48	G	A	-0.2320
49	W	A	0.0000
50	P	A	-0.0260
51	T	A	-0.4320
52	G	A	-0.2674
53	S	A	0.0000
54	V	A	0.3553
55	Y	A	0.4073
56	F	A	-0.2572
57	K	A	-1.4702
58	E	A	-2.2651
59	Y	A	0.0000
60	T	A	-0.8487
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	-0.3152
68	D	A	-1.8621
69	P	A	-1.1899
70	Q	A	-1.2352
71	L	A	0.0000
72	Y	A	0.8325
73	C	A	0.0000
74	D	A	-1.2256
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	-1.3139
82	Y	A	-1.1766
83	D	A	-1.9739
84	S	A	-1.8612
85	N	A	-2.0071
86	L	A	-2.1308
87	E	A	-2.8479
88	L	A	0.0000
89	D	A	-2.8013
90	M	A	0.0000
91	S	A	-1.4451
92	E	A	-1.9296
93	L	A	0.0000
94	A	A	0.0000
95	D	A	-1.8034
96	L	A	0.0000
97	I	A	0.0000
98	L	A	-1.1348
99	N	A	0.0000
100	E	A	-0.8959
101	W	A	-0.0164
102	L	A	0.8916
103	C	A	-0.2419
104	N	A	-1.5397
105	P	A	-1.5226
106	M	A	0.0000
107	D	A	-0.9773
108	I	A	0.1715
109	T	A	0.6979
110	L	A	2.0287
111	Y	A	1.9917
112	Y	A	1.1926
113	Y	A	0.1342
114	Q	A	-1.2704
115	Q	A	0.0000
116	T	A	-2.1512
117	D	A	-3.6371
118	E	A	-3.3612
119	A	A	-2.0620
120	N	A	0.0000
121	K	A	-2.1019
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	-0.3959
131	I	A	0.0000
132	K	A	-1.4383
133	V	A	0.0000
134	C	A	0.0000
135	P	A	0.5288
136	L	A	0.0000
137	N	A	-0.4411
138	T	A	-0.8074
139	Q	A	-1.1547
140	T	A	-0.0118
141	L	A	0.9749
142	G	A	1.2218
143	I	A	2.1026
144	G	A	0.6670
145	C	A	0.6233
146	L	A	1.4331
147	T	A	0.6347
148	T	A	0.0392
149	D	A	-0.5787
150	T	A	-1.2500
151	N	A	-1.8208
152	T	A	-1.1561
153	F	A	0.0000
154	E	A	-2.5287
155	E	A	-1.9016
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	-0.7385
168	V	A	-0.1103
169	D	A	-2.4665
170	G	A	-1.3792
171	V	A	-0.3835
172	N	A	-0.4585
173	H	A	0.0000
174	K	A	0.2215
175	L	A	0.0000
176	D	A	-1.1956
177	V	A	0.0000
178	T	A	-0.6386
179	T	A	-0.9213
180	N	A	-1.3859
181	T	A	-0.8966
182	C	A	0.0000
183	T	A	-0.5974
184	I	A	0.0000
185	R	A	-1.4267
186	N	A	-1.3999
187	C	A	0.0000
188	K	A	-1.4103
189	K	A	-0.9543
190	L	A	0.4738
191	G	A	-0.2987
192	P	A	-1.1550
193	R	A	-1.5479
194	E	A	-2.3565
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	-1.2118
203	G	A	-0.7714
204	S	A	-0.4269
205	N	A	-0.4893
206	I	A	1.3215
207	L	A	0.6933
208	D	A	-0.2991
209	I	A	0.8697
210	T	A	0.0183
211	A	A	-0.9783
212	D	A	-1.5419
213	P	A	-1.2524
214	T	A	-0.9035
215	T	A	-0.8606
216	A	A	-0.5900
217	P	A	-0.8868
218	Q	A	-1.9021
219	T	A	-1.5474
220	E	A	-2.4287
221	R	A	-1.6805
222	M	A	-0.8213
223	M	A	-0.2618
224	R	A	-0.3460
225	I	A	0.0000
226	N	A	-1.6237
227	W	A	-1.0884
228	K	A	-2.2211
229	K	A	-2.3375
230	W	A	0.0000
231	W	A	-0.5259
232	Q	A	-0.5295
233	V	A	0.0000
234	F	A	0.0000
235	Y	A	0.3709
236	T	A	-0.0991
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	-1.3818
243	Q	A	-1.1897
244	I	A	0.0000
245	V	A	0.0000
246	Q	A	-1.4800
247	V	A	-0.5913
248	M	A	0.0000
249	S	A	-1.8482
250	K	A	-2.9460
251	R	A	-2.6647
252	S	A	-2.0558
253	R	A	-2.4030
254	S	A	-1.0260
255	L	A	0.0961
256	N	A	-1.0625
257	S	A	-0.0979
258	A	A	0.5524
259	A	A	1.4372
260	F	A	2.6874
261	Y	A	2.5878
262	Y	A	2.0488
263	R	A	0.2185
264	V	A	1.3882