Project name: RVAC_29_03_2026 [mutate: YH5A] [mutate: LM15A] [mutate: TS16A]

Chain sequence(s)	A: MDTPHANSTQEEPFMTSTLCLYYPTEAATEINDTEWKDTLSQLFLTKGWPTGSVYFKEYTDIASFSVDPQLYCDYNIVLMKYDSNLELDMSELADLILNEWLCNPMDITLYYYQQTDEANKWISMGSSCTIKVCPLNTQTLGIGCLTTDTNTFEEVATAEKLVITDVVDGVNHKLDVTTNTCTIRNCKKLGPRENVAVIQVGGSNILDITADPTTAPQTERMMRINWKKWWQVFYTVVDYVNQIVQVMSKRSRSLNSAAFYYRV
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	TS16A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.21281 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                                                       (00:00:59)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:00)

• Minimal score value: -3.2395
• Maximal score value: 2.6181
• Average score: -0.6114
• Total score value: -161.4064

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	-2.0734
10	Q	A	-3.0292
11	E	A	-3.2395
12	E	A	-2.9354
13	P	A	-1.8140
14	F	A	-0.6554
15	M	A	0.1128
16	S	A	-0.0230	mutated: TS16A
17	S	A	0.0000
18	T	A	0.1217
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	-0.9528
26	E	A	-1.1033
27	A	A	0.0000
28	A	A	-1.0345
29	T	A	-1.1045
30	E	A	-1.3318
31	I	A	0.0000
32	N	A	-2.0870
33	D	A	-2.0875
34	T	A	-1.9782
35	E	A	-3.0514
36	W	A	0.0000
37	K	A	-2.1481
38	D	A	-2.9892
39	T	A	-1.9008
40	L	A	0.0000
41	S	A	-1.3618
42	Q	A	-1.4537
43	L	A	-0.5680
44	F	A	0.0000
45	L	A	-0.0920
46	T	A	-0.3926
47	K	A	-0.6860
48	G	A	-0.2946
49	W	A	0.0000
50	P	A	-0.0967
51	T	A	-0.5338
52	G	A	-0.3027
53	S	A	0.0000
54	V	A	0.2434
55	Y	A	0.2856
56	F	A	-0.1807
57	K	A	-1.1651
58	E	A	-1.4707
59	Y	A	0.0000
60	T	A	-0.7687
61	D	A	-0.9389
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	-0.2885
68	D	A	-1.8163
69	P	A	-1.1817
70	Q	A	-1.3614
71	L	A	0.0000
72	Y	A	0.8458
73	C	A	0.0000
74	D	A	-0.7174
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	-0.7806
82	Y	A	-1.0476
83	D	A	-1.5282
84	S	A	-1.7686
85	N	A	-1.8658
86	L	A	-1.7466
87	E	A	-2.8042
88	L	A	0.0000
89	D	A	-2.4848
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	-1.4111
96	L	A	0.0000
97	I	A	0.0000
98	L	A	0.0000
99	N	A	-0.7931
100	E	A	-0.7309
101	W	A	-0.3332
102	L	A	0.6089
103	C	A	-0.2001
104	N	A	-1.4591
105	P	A	-1.3735
106	M	A	0.0000
107	D	A	-0.5170
108	I	A	0.3719
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	-0.9161
115	Q	A	0.0000
116	T	A	-1.6910
117	D	A	-2.6522
118	E	A	-2.9429
119	A	A	-1.9793
120	N	A	0.0000
121	K	A	-1.9817
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	-0.6207
131	I	A	0.0000
132	K	A	-1.7351
133	V	A	0.0000
134	C	A	0.0000
135	P	A	0.5383
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	-2.7641
155	E	A	-2.3583
156	V	A	-0.6664
157	A	A	0.0000
158	T	A	-0.5465
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	-0.4338
165	T	A	0.0000
166	D	A	-1.8020
167	V	A	-0.6750
168	V	A	0.0423
169	D	A	-2.1273
170	G	A	-1.1701
171	V	A	-0.4009
172	N	A	-0.4446
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	-0.6916
184	I	A	0.0000
185	R	A	-1.2224
186	N	A	-1.2451
187	C	A	0.0000
188	K	A	-1.5870
189	K	A	-1.1989
190	L	A	0.0427
191	G	A	-0.6015
192	P	A	-1.2857
193	R	A	-1.3752
194	E	A	-2.0226
195	N	A	-1.3147
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	-1.2277
203	G	A	-0.8848
204	S	A	-0.4185
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	-1.4745
222	M	A	0.0000
223	M	A	-0.6861
224	R	A	-0.9712
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	-0.4427
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	-1.0055
247	V	A	0.0284
248	M	A	0.0000
249	S	A	-1.2908
250	K	A	-1.8340
251	R	A	-1.8506
252	S	A	-1.6541
253	R	A	-2.0335
254	S	A	-0.9919
255	L	A	0.2331
256	N	A	-0.5300
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