Project name: RVAC_29_03_2026 [mutate: YH5A] [mutate: LM15A] [mutate: TD16A] [mutate: VI54A] [mutate: YK55A] [mutate: YK72A] [mutate: LN102A]

Chain sequence(s)	A: MDTPHANSTQEEPFMDSTLCLYYPTEAATEINDTEWKDTLSQLFLTKGWPTGSIKFKEYTDIASFSVDPQLKCDYNIVLMKYDSNLELDMSELADLILNEWLCNPMDITLYYYQQTDEANKWISMGSSCTIKVCPLNTQTLGIGCLTTDTNTFEEVATAEKLVITDVVDGVNHKLDVTTNTCTIRNCKKLGPRENVAVIQVGGSNILDITADPTTAPQTERMMRINWKKWWQVFYTVVDYVNQIVQVMSKRSRSLNSAAFYYRV
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	LN102A
Energy difference between WT (input) and mutated protein (by FoldX)	0.281454 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                                                       (00:01:03)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:07)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:11)

• Minimal score value: -3.2558
• Maximal score value: 2.6181
• Average score: -0.7081
• Total score value: -186.9405

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	0.1615
2	D	A	-1.5207
3	T	A	-1.0356
4	P	A	-1.3048
5	H	A	-1.7371
6	A	A	-1.1988
7	N	A	-1.8904
8	S	A	-1.7193
9	T	A	-2.0739
10	Q	A	-3.0302
11	E	A	-3.2558
12	E	A	-3.1823
13	P	A	-2.2026
14	F	A	-1.1827
15	M	A	-0.7650
16	D	A	-1.6582
17	S	A	0.0000
18	T	A	-1.0353
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	-0.8448
26	E	A	-1.0672
27	A	A	0.0000
28	A	A	-0.9887
29	T	A	-1.1065
30	E	A	-1.3330
31	I	A	0.0000
32	N	A	-2.0876
33	D	A	-2.0813
34	T	A	-1.9700
35	E	A	-3.0366
36	W	A	0.0000
37	K	A	-2.3534
38	D	A	-2.9644
39	T	A	-1.8835
40	L	A	0.0000
41	S	A	-1.6130
42	Q	A	-1.4423
43	L	A	-0.5604
44	F	A	0.0000
45	L	A	-0.1125
46	T	A	-0.3907
47	K	A	-0.6844
48	G	A	-0.3121
49	W	A	0.0000
50	P	A	-0.3891
51	T	A	-0.7270
52	G	A	-0.6739
53	S	A	-0.6726
54	I	A	0.0000
55	K	A	-1.3667
56	F	A	0.0000
57	K	A	-1.4233
58	E	A	-1.3279
59	Y	A	0.0000
60	T	A	-0.7041
61	D	A	-0.9049
62	I	A	0.0000
63	A	A	0.0000
64	S	A	-0.6103
65	F	A	0.0000
66	S	A	0.0000
67	V	A	-0.2848
68	D	A	-1.8162
69	P	A	-1.5824
70	Q	A	-2.1894
71	L	A	0.0000
72	K	A	-2.1713
73	C	A	0.0000
74	D	A	-1.6303
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	-0.7798
82	Y	A	-1.0461
83	D	A	-1.5275
84	S	A	-1.7682
85	N	A	-1.8656
86	L	A	-1.7464
87	E	A	-2.8040
88	L	A	0.0000
89	D	A	-2.4847
90	M	A	0.0000
91	S	A	-1.2005
92	E	A	-1.2047
93	L	A	0.0000
94	A	A	0.0000
95	D	A	-1.4108
96	L	A	0.0000
97	I	A	0.0000
98	L	A	0.0000
99	N	A	-1.0732
100	E	A	-1.3602
101	W	A	-1.7396
102	N	A	-2.2206	mutated: LN102A
103	C	A	-1.5764
104	N	A	-2.0819
105	P	A	-1.3696
106	M	A	0.0000
107	D	A	-0.5181
108	I	A	0.3710
109	T	A	0.7687
110	L	A	2.0338
111	Y	A	2.0364
112	Y	A	1.3007
113	Y	A	0.2639
114	Q	A	-0.9143
115	Q	A	0.0000
116	T	A	-1.6940
117	D	A	-2.6490
118	E	A	-2.9460
119	A	A	-1.9954
120	N	A	0.0000
121	K	A	-1.9970
122	W	A	0.0000
123	I	A	0.0000
124	S	A	0.0000
125	M	A	0.0000
126	G	A	-0.8269
127	S	A	-0.8428
128	S	A	-0.8933
129	C	A	0.0000
130	T	A	-0.6215
131	I	A	0.0000
132	K	A	-1.7363
133	V	A	0.0000
134	C	A	0.0000
135	P	A	0.5385
136	L	A	0.0000
137	N	A	-0.3027
138	T	A	-0.7691
139	Q	A	-1.0875
140	T	A	-0.0903
141	L	A	1.0666
142	G	A	1.1782
143	I	A	1.9143
144	G	A	0.6264
145	C	A	0.6576
146	L	A	1.4983
147	T	A	0.6825
148	T	A	0.0096
149	D	A	-0.6062
150	T	A	-1.2960
151	N	A	-1.8696
152	T	A	-1.1665
153	F	A	0.0000
154	E	A	-2.7652
155	E	A	-2.3603
156	V	A	-0.6704
157	A	A	0.0000
158	T	A	-0.5474
159	A	A	-0.5852
160	E	A	-1.5418
161	K	A	-1.4917
162	L	A	0.0000
163	V	A	0.0000
164	I	A	-0.4350
165	T	A	0.0000
166	D	A	-1.8006
167	V	A	-0.6730
168	V	A	0.0447
169	D	A	-2.1229
170	G	A	-1.1674
171	V	A	-0.4008
172	N	A	-0.4445
173	H	A	0.0000
174	K	A	0.3394
175	L	A	0.0000
176	D	A	-1.2392
177	V	A	0.0000
178	T	A	-0.6428
179	T	A	-0.8055
180	N	A	-1.3945
181	T	A	-0.9118
182	C	A	0.0000
183	T	A	-0.6936
184	I	A	0.0000
185	R	A	-1.5486
186	N	A	-1.7159
187	C	A	0.0000
188	K	A	-2.6591
189	K	A	-1.9156
190	L	A	-0.6080
191	G	A	-0.8870
192	P	A	-1.2781
193	R	A	-1.3658
194	E	A	-2.0239
195	N	A	-1.3343
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	-1.2272
203	G	A	-0.8842
204	S	A	-0.4183
205	N	A	-0.6846
206	I	A	0.9778
207	L	A	0.3053
208	D	A	-0.9707
209	I	A	-0.7627
210	T	A	-0.6967
211	A	A	-1.2377
212	D	A	-1.9580
213	P	A	-1.5002
214	T	A	-0.9080
215	T	A	-0.8528
216	A	A	-0.8621
217	P	A	-1.3060
218	Q	A	-1.9954
219	T	A	-1.5342
220	E	A	-2.4161
221	R	A	-1.4726
222	M	A	0.0000
223	M	A	-0.6861
224	R	A	-0.9711
225	I	A	0.0000
226	N	A	-1.8249
227	W	A	-1.4658
228	K	A	-2.2258
229	K	A	-1.7855
230	W	A	0.0000
231	W	A	-0.4429
232	Q	A	-0.8268
233	V	A	0.0000
234	F	A	0.0000
235	Y	A	0.2670
236	T	A	-0.2120
237	V	A	0.0000
238	V	A	0.0000
239	D	A	-1.3774
240	Y	A	-0.3409
241	V	A	0.0000
242	N	A	-1.0893
243	Q	A	-0.9991
244	I	A	-0.3694
245	V	A	0.0000
246	Q	A	-1.0161
247	V	A	0.0215
248	M	A	0.0000
249	S	A	-1.3301
250	K	A	-1.9232
251	R	A	-2.2984
252	S	A	-1.6786
253	R	A	-2.0454
254	S	A	-1.3886
255	L	A	0.2353
256	N	A	-0.8648
257	S	A	-0.0667
258	A	A	0.4830
259	A	A	1.4158
260	F	A	2.5826
261	Y	A	2.6181
262	Y	A	2.0962
263	R	A	0.2966
264	V	A	1.3961