Project name: RVA_All_08/03/2026 [mutate: IT9A] [mutate: TN11A] [mutate: FS12A] [mutate: IL16A] [mutate: IL17A] [mutate: LM19A] [mutate: ST25A] [mutate: IT26A] [mutate: IA29A] [mutate: LM39A] [mutate: IM40A] [mutate: IM41A] [mutate: VT42A] [mutate: IV43A]

Chain sequence(s)	A: MYGIEYTTTLNSLISLLLMNYILKTTTRAMDYIIYRFLMMMTILSPFVNAQNYGINLPITGSMDTAYANSTQEEPFLTSTLCLYYPTEASTEINDNEWKDTLSQLFLTKGWPTGSVYFKEYTDIASFSVDPQLYCDYNIVLMKYDSTLELDMSELADLILNEWLCNPMDITLYYYQQTDEANKWISMGSSCTIKVCPLNTQTLGIGCLTTDTNTFEEVATAEKLVITDVVDGVNHKLNVTTTTCTIRNCKKLGPRENVAVIQVGGSNILDITADPTTAPQTERMMRINWKKWWQVFYTVVDYVNQIVQVMSKRSRSLNSAAFYYRV
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	IV43A
Energy difference between WT (input) and mutated protein (by FoldX)	0.765891 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                                                       (00:01:51)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:57)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:53)

• Minimal score value: -3.6636
• Maximal score value: 3.4172
• Average score: -0.2101
• Total score value: -68.4842

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	1.7186
2	Y	A	1.9304
3	G	A	1.2763
4	I	A	1.8999
5	E	A	0.1929
6	Y	A	1.0424
7	T	A	0.6016
8	T	A	0.0782
9	T	A	0.3346
10	L	A	0.6686
11	N	A	-0.0407
12	S	A	0.8163
13	L	A	2.0378
14	I	A	2.2435
15	S	A	1.9301
16	L	A	3.0821
17	L	A	3.0332
18	L	A	3.4172
19	M	A	3.0596
20	N	A	2.2099
21	Y	A	2.8288
22	I	A	2.8827
23	L	A	1.7558
24	K	A	0.1523
25	T	A	0.0622
26	T	A	0.1441
27	T	A	-0.2992
28	R	A	-1.2625
29	A	A	0.2418
30	M	A	0.7647
31	D	A	0.5455
32	Y	A	1.8049
33	I	A	2.7249
34	I	A	2.7905
35	Y	A	2.8350
36	R	A	1.4873
37	F	A	3.0858
38	L	A	3.1540
39	M	A	2.7454
40	M	A	2.4818
41	M	A	2.6373
42	T	A	2.0586
43	V	A	2.8404	mutated: IV43A
44	L	A	2.8006
45	S	A	1.8002
46	P	A	1.4532
47	F	A	2.8217
48	V	A	2.2014
49	N	A	-0.4436
50	A	A	-0.6157
51	Q	A	-1.5829
52	N	A	-1.4136
53	Y	A	0.2958
54	G	A	-0.2200
55	I	A	0.7821
56	N	A	0.0598
57	L	A	1.2618
58	P	A	0.8924
59	I	A	1.9710
60	T	A	0.6014
61	G	A	-0.1655
62	S	A	-0.5251
63	M	A	-0.3010
64	D	A	-1.8601
65	T	A	-0.4545
66	A	A	-0.1698
67	Y	A	0.3871
68	A	A	-0.1150
69	N	A	-1.6350
70	S	A	-1.7320
71	T	A	-1.9574
72	Q	A	-3.1216
73	E	A	-3.1836
74	E	A	-2.5857
75	P	A	-1.6205
76	F	A	-0.1568
77	L	A	1.0086
78	T	A	0.5213
79	S	A	0.0000
80	T	A	0.1954
81	L	A	0.0000
82	C	A	0.0000
83	L	A	0.0000
84	Y	A	0.0000
85	Y	A	0.0000
86	P	A	0.0000
87	T	A	-1.0297
88	E	A	-1.3378
89	A	A	0.0000
90	S	A	-1.3569
91	T	A	-1.2552
92	E	A	-1.5880
93	I	A	-1.6492
94	N	A	-2.4792
95	D	A	-2.8488
96	N	A	-3.2324
97	E	A	-3.6636
98	W	A	0.0000
99	K	A	-2.5056
100	D	A	-3.2394
101	T	A	-2.0683
102	L	A	0.0000
103	S	A	-1.4200
104	Q	A	-1.5786
105	L	A	-0.6672
106	F	A	0.0000
107	L	A	-0.1604
108	T	A	-0.5254
109	K	A	-1.0410
110	G	A	-0.5252
111	W	A	0.0000
112	P	A	-0.0690
113	T	A	-0.6026
114	G	A	-0.5936
115	S	A	0.2257
116	V	A	0.2519
117	Y	A	0.3401
118	F	A	0.0000
119	K	A	-0.9354
120	E	A	-1.3322
121	Y	A	0.0000
122	T	A	-0.8028
123	D	A	-0.9297
124	I	A	0.0000
125	A	A	-0.5203
126	S	A	-0.7239
127	F	A	0.0000
128	S	A	0.0000
129	V	A	-0.4825
130	D	A	-1.8895
131	P	A	-1.2654
132	Q	A	-1.5007
133	L	A	0.0000
134	Y	A	0.6963
135	C	A	0.0000
136	D	A	-0.8171
137	Y	A	0.0000
138	N	A	0.0000
139	I	A	0.0000
140	V	A	0.0000
141	L	A	0.0000
142	M	A	0.0000
143	K	A	-0.8363
144	Y	A	-0.8574
145	D	A	-1.1650
146	S	A	-1.1292
147	T	A	-0.6634
148	L	A	-1.1112
149	E	A	-2.3753
150	L	A	0.0000
151	D	A	-2.3052
152	M	A	0.0000
153	S	A	-0.9283
154	E	A	-1.0273
155	L	A	0.0000
156	A	A	-0.7303
157	D	A	-1.1293
158	L	A	0.0000
159	I	A	0.0000
160	L	A	-0.5994
161	N	A	-0.6201
162	E	A	-0.6062
163	W	A	0.0000
164	L	A	0.5929
165	C	A	-0.2685
166	N	A	-1.5042
167	P	A	-1.4562
168	M	A	0.0000
169	D	A	-1.3699
170	I	A	-0.0874
171	T	A	0.3575
172	L	A	1.4527
173	Y	A	1.9113
174	Y	A	1.2780
175	Y	A	0.2758
176	Q	A	-0.8436
177	Q	A	0.0000
178	T	A	-1.3751
179	D	A	-1.9790
180	E	A	-2.7119
181	A	A	-1.8493
182	N	A	0.0000
183	K	A	-1.8208
184	W	A	0.0000
185	I	A	0.0000
186	S	A	0.0000
187	M	A	0.0000
188	G	A	-0.6332
189	S	A	-0.6439
190	S	A	-0.6535
191	C	A	0.0000
192	T	A	-0.5878
193	I	A	0.0000
194	K	A	-1.7111
195	V	A	0.0000
196	C	A	0.0000
197	P	A	0.6831
198	L	A	0.0000
199	N	A	0.0481
200	T	A	-0.5808
201	Q	A	-0.9145
202	T	A	0.3465
203	L	A	1.5279
204	G	A	1.4410
205	I	A	2.1268
206	G	A	0.7208
207	C	A	0.7251
208	L	A	1.6363
209	T	A	0.8980
210	T	A	0.1036
211	D	A	-0.5833
212	T	A	-1.2884
213	N	A	-1.8706
214	T	A	-1.1855
215	F	A	0.0000
216	E	A	-2.8017
217	E	A	-2.4705
218	V	A	-0.7444
219	A	A	0.0000
220	T	A	-0.5146
221	A	A	-0.7162
222	E	A	-1.4462
223	K	A	-1.4085
224	L	A	0.0000
225	V	A	0.0000
226	I	A	-0.4091
227	T	A	0.0000
228	D	A	-1.7303
229	V	A	-0.6273
230	V	A	0.1123
231	D	A	-1.9802
232	G	A	-1.0064
233	V	A	-0.1708
234	N	A	-0.1125
235	H	A	0.0000
236	K	A	0.1523
237	L	A	0.0000
238	N	A	-1.2237
239	V	A	0.0000
240	T	A	-0.2392
241	T	A	-0.1866
242	T	A	-0.1988
243	T	A	-0.3162
244	C	A	0.0000
245	T	A	-0.4503
246	I	A	0.0000
247	R	A	-1.1960
248	N	A	-1.1797
249	C	A	0.0000
250	K	A	-1.2423
251	K	A	-0.9970
252	L	A	0.4021
253	G	A	-0.2532
254	P	A	-0.8804
255	R	A	-1.0657
256	E	A	-1.4035
257	N	A	0.0000
258	V	A	0.0000
259	A	A	-0.1223
260	V	A	-0.0696
261	I	A	0.0000
262	Q	A	-0.6023
263	V	A	0.0000
264	G	A	-1.6101
265	G	A	-1.0396
266	S	A	-0.4576
267	N	A	-0.7681
268	I	A	1.2662
269	L	A	0.8497
270	D	A	-0.3816
271	I	A	0.6361
272	T	A	-0.3917
273	A	A	-0.9670
274	D	A	-1.7348
275	P	A	-1.1334
276	T	A	-0.8019
277	T	A	-0.7656
278	A	A	-0.5866
279	P	A	-0.9630
280	Q	A	-1.9597
281	T	A	-1.6321
282	E	A	-2.3738
283	R	A	-1.9385
284	M	A	-0.6302
285	M	A	-0.7490
286	R	A	-2.0830
287	I	A	0.0000
288	N	A	-2.3040
289	W	A	-1.9838
290	K	A	-2.5578
291	K	A	-2.3013
292	W	A	0.0000
293	W	A	-0.4549
294	Q	A	-1.2026
295	V	A	0.0000
296	F	A	0.0000
297	Y	A	0.0689
298	T	A	-0.3770
299	V	A	0.0000
300	V	A	0.0000
301	D	A	-1.8588
302	Y	A	-0.8868
303	V	A	0.0000
304	N	A	-1.4133
305	Q	A	-0.8019
306	I	A	-0.3130
307	V	A	0.0000
308	Q	A	-0.7179
309	V	A	0.5105
310	M	A	0.0000
311	S	A	-1.1823
312	K	A	-2.2187
313	R	A	-1.8394
314	S	A	-1.6593
315	R	A	-2.1631
316	S	A	-0.7369
317	L	A	0.4481
318	N	A	-0.6401
319	S	A	0.2387
320	A	A	0.3245
321	A	A	1.5055
322	F	A	2.7765
323	Y	A	2.6216
324	Y	A	2.0991
325	R	A	0.2971
326	V	A	1.3629