Project name: RVAC_29_03_2026 [mutate: YN5A] [mutate: TS16A]

Chain sequence(s)	A: MDTPNANSTQEEPFLTSTLCLYYPTEAATEINDTEWKDTLSQLFLTKGWPTGSVYFKEYTDIASFSVDPQLYCDYNIVLMKYDSNLELDMSELADLILNEWLCNPMDITLYYYQQTDEANKWISMGSSCTIKVCPLNTQTLGIGCLTTDTNTFEEVATAEKLVITDVVDGVNHKLDVTTNTCTIRNCKKLGPRENVAVIQVGGSNILDITADPTTAPQTERMMRINWKKWWQVFYTVVDYVNQIVQVMSKRSRSLNSAAFYYRV
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)	-0.164598 kcal/mol

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 A 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]       FoldX:    Building mutant model                                                       (00:01:22)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:25)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:33)

• Minimal score value: -3.195
• Maximal score value: 2.6181
• Average score: -0.6133
• Total score value: -161.9141

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	-1.5565
3	T	A	-1.1048
4	P	A	-1.4401
5	N	A	-2.0200
6	A	A	-1.3353
7	N	A	-1.9738
8	S	A	-1.7645
9	T	A	-2.0754
10	Q	A	-3.0577
11	E	A	-3.1950
12	E	A	-2.8688
13	P	A	-1.7793
14	F	A	0.0000
15	L	A	0.6276
16	S	A	0.2188	mutated: TS16A
17	S	A	0.0000
18	T	A	0.1693
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	-1.3333
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	-1.3721
42	Q	A	-1.4659
43	L	A	-0.5981
44	F	A	0.0000
45	L	A	-0.1559
46	T	A	-0.4627
47	K	A	-0.8523
48	G	A	-0.3862
49	W	A	0.0000
50	P	A	-0.0306
51	T	A	-0.5506
52	G	A	-0.3061
53	S	A	0.0000
54	V	A	0.2413
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	-1.8133
69	P	A	-1.1785
70	Q	A	-1.3614
71	L	A	0.0000
72	Y	A	0.8453
73	C	A	0.0000
74	D	A	-0.7229
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	-0.7774
82	Y	A	-1.0411
83	D	A	-1.5268
84	S	A	-1.7678
85	N	A	-1.8655
86	L	A	-1.7463
87	E	A	-2.8037
88	L	A	0.0000
89	D	A	-2.4847
90	M	A	0.0000
91	S	A	-1.2031
92	E	A	-1.2068
93	L	A	0.0000
94	A	A	0.0000
95	D	A	-1.4163
96	L	A	0.0000
97	I	A	0.0000
98	L	A	0.0000
99	N	A	-0.7854
100	E	A	-0.7289
101	W	A	-0.3223
102	L	A	0.6140
103	C	A	-0.1965
104	N	A	-1.4582
105	P	A	-1.3724
106	M	A	0.0000
107	D	A	-0.5166
108	I	A	0.3722
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	-0.9165
115	Q	A	0.0000
116	T	A	-1.6897
117	D	A	-2.6486
118	E	A	-2.9419
119	A	A	-1.9806
120	N	A	0.0000
121	K	A	-1.9854
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	-0.6229
131	I	A	0.0000
132	K	A	-1.7396
133	V	A	0.0000
134	C	A	0.0000
135	P	A	0.5380
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	-1.2968
151	N	A	-1.8706
152	T	A	-1.1675
153	F	A	0.0000
154	E	A	-2.7690
155	E	A	-2.3679
156	V	A	-0.6743
157	A	A	0.0000
158	T	A	-0.5490
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	-0.4343
165	T	A	0.0000
166	D	A	-1.8041
167	V	A	-0.6779
168	V	A	0.0419
169	D	A	-2.1270
170	G	A	-1.1695
171	V	A	-0.4013
172	N	A	-0.4449
173	H	A	0.0000
174	K	A	0.3394
175	L	A	0.0000
176	D	A	-1.2402
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	-0.6910
184	I	A	0.0000
185	R	A	-1.2202
186	N	A	-1.2450
187	C	A	0.0000
188	K	A	-1.5853
189	K	A	-1.1961
190	L	A	0.0238
191	G	A	-0.5985
192	P	A	-1.2899
193	R	A	-1.3835
194	E	A	-2.0515
195	N	A	-1.3321
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	-1.2254
203	G	A	-0.8813
204	S	A	-0.4163
205	N	A	-0.6823
206	I	A	0.9823
207	L	A	0.3140
208	D	A	-0.9665
209	I	A	-0.7600
210	T	A	-0.6953
211	A	A	-1.2377
212	D	A	-1.9580
213	P	A	-1.5023
214	T	A	-0.9080
215	T	A	-0.8528
216	A	A	-0.8621
217	P	A	-1.3088
218	Q	A	-2.0006
219	T	A	-1.5422
220	E	A	-2.4342
221	R	A	-1.4862
222	M	A	0.0000
223	M	A	-0.6881
224	R	A	-0.9693
225	I	A	0.0000
226	N	A	-1.8258
227	W	A	-1.4681
228	K	A	-2.2297
229	K	A	-1.7936
230	W	A	0.0000
231	W	A	-0.4452
232	Q	A	-0.8292
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	-1.4023
240	Y	A	-0.3695
241	V	A	0.0000
242	N	A	-1.2059
243	Q	A	-1.0293
244	I	A	-0.3891
245	V	A	0.0000
246	Q	A	-1.0242
247	V	A	0.0156
248	M	A	0.0000
249	S	A	-1.3040
250	K	A	-1.8477
251	R	A	-1.8629
252	S	A	-1.6790
253	R	A	-2.0811
254	S	A	-1.0655
255	L	A	0.0731
256	N	A	-0.6059
257	S	A	-0.1295
258	A	A	0.4542
259	A	A	1.3971
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