Project name: Os08t0411200-01 [mutate: AV244A]

Chain sequence(s)	A: MWSRCSAGSAVALCGGRGGHRLLSCAAARRRAPGASASAKGIPRSALRASVTPEFVTAAPDEAVEESSVEREPAAENKLRKLACPICYYPLISSSDQSAPVSAASSSSLECSTCKKFYPNRGDYWDMTVAVGSTEYSESTTVTTEVFRTPLVSFLYERGWRQNFIWSGFPGLEREFEMAQTYLKPTTGGIIVDASCGSGLFSRLFVKSELYSLVVALDFSENMLKQCNEYVKQENISDKTLALARADISRLPFVSGSIDAVHAAAAIHCWPSPACAVAEISRVLRPGGVFVASTFVADILPPAVPVLRIGRPYISQFTGSNIFLSEAEFEDLCRACGLIDFKFVRNGFYIMFSATKAS
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	AV244A
Energy difference between WT (input) and mutated protein (by FoldX)	-3.1165 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                                                       (00:02:49)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:02:52)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:18)

• Minimal score value: -3.7018
• Maximal score value: 2.5062
• Average score: -0.3973
• Total score value: -142.2452

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	1.6217
2	W	A	1.3050
3	S	A	-0.0162
4	R	A	-1.3905
5	C	A	-0.2300
6	S	A	-0.3825
7	A	A	-0.1835
8	G	A	-0.4974
9	S	A	0.0097
10	A	A	0.7295
11	V	A	2.1405
12	A	A	1.8141
13	L	A	2.1888
14	C	A	1.1554
15	G	A	-0.3809
16	G	A	-1.4055
17	R	A	-2.4950
18	G	A	-2.1397
19	G	A	-1.9270
20	H	A	-1.5837
21	R	A	-1.3703
22	L	A	1.1232
23	L	A	1.7591
24	S	A	1.1286
25	C	A	1.2982
26	A	A	0.3405
27	A	A	-0.4481
28	A	A	-1.3966
29	R	A	-3.1713
30	R	A	-3.6250
31	R	A	-3.3171
32	A	A	-1.7318
33	P	A	-1.1148
34	G	A	-0.8311
35	A	A	-0.3295
36	S	A	-0.3254
37	A	A	-0.1705
38	S	A	-0.5837
39	A	A	-0.9557
40	K	A	-1.5581
41	G	A	-0.3976
42	I	A	0.9747
43	P	A	-0.3156
44	R	A	-1.6946
45	S	A	-0.9538
46	A	A	-0.0622
47	L	A	0.6649
48	R	A	-1.1085
49	A	A	-0.2484
50	S	A	0.2671
51	V	A	1.5946
52	T	A	0.2638
53	P	A	-0.3868
54	E	A	-0.6263
55	F	A	1.8536
56	V	A	2.2999
57	T	A	1.2853
58	A	A	0.3529
59	A	A	-0.4066
60	P	A	-1.4596
61	D	A	-2.6359
62	E	A	-2.5376
63	A	A	-1.1480
64	V	A	-0.2773
65	E	A	-2.1322
66	E	A	-2.1488
67	S	A	-1.2534
68	S	A	-0.9984
69	V	A	-0.2653
70	E	A	-2.4759
71	R	A	-3.2007
72	E	A	-3.5351
73	P	A	-2.5955
74	A	A	-2.1766
75	A	A	-2.0950
76	E	A	-2.5515
77	N	A	-2.7938
78	K	A	-1.9566
79	L	A	-1.4042
80	R	A	-2.3965
81	K	A	-1.5944
82	L	A	0.0000
83	A	A	0.0000
84	C	A	0.0000
85	P	A	0.0000
86	I	A	1.8222
87	C	A	1.3174
88	Y	A	1.4268
89	Y	A	1.7710
90	P	A	0.2744
91	L	A	0.0000
92	I	A	0.5039
93	S	A	-0.3787
94	S	A	-0.8131
95	S	A	-1.5058
96	D	A	-2.4154
97	Q	A	-2.2602
98	S	A	-1.0796
99	A	A	-0.3819
100	P	A	0.3777
101	V	A	1.5227
102	S	A	0.5811
103	A	A	0.2915
104	A	A	0.0853
105	S	A	-0.1720
106	S	A	-0.9193
107	S	A	-0.7547
108	S	A	-0.2797
109	L	A	0.0000
110	E	A	-0.6245
111	C	A	0.0000
112	S	A	-0.2566
113	T	A	-0.3493
114	C	A	-0.1923
115	K	A	-1.7083
116	K	A	-0.4225
117	F	A	0.5797
118	Y	A	0.0000
119	P	A	-0.6331
120	N	A	-1.4867
121	R	A	-2.5538
122	G	A	-1.8429
123	D	A	-2.0167
124	Y	A	0.0000
125	W	A	-0.7010
126	D	A	0.0000
127	M	A	0.0000
128	T	A	0.0000
129	V	A	0.7899
130	A	A	0.1400
131	V	A	0.0000
132	G	A	-0.3016
133	S	A	-0.4230
134	T	A	-0.7850
135	E	A	-1.3495
136	Y	A	0.1154
137	S	A	-0.2058
138	E	A	-0.1903
139	S	A	-0.2310
140	T	A	-0.0513
141	T	A	0.6557
142	V	A	1.7886
143	T	A	1.0122
144	T	A	0.3770
145	E	A	0.0227
146	V	A	1.0514
147	F	A	0.6171
148	R	A	-0.2665
149	T	A	0.3192
150	P	A	0.6858
151	L	A	2.1504
152	V	A	0.0000
153	S	A	0.0000
154	F	A	1.7201
155	L	A	1.0080
156	Y	A	0.0000
157	E	A	-0.7552
158	R	A	-1.5328
159	G	A	-1.1893
160	W	A	-0.4723
161	R	A	0.0000
162	Q	A	-1.0817
163	N	A	-0.6250
164	F	A	0.6664
165	I	A	1.5666
166	W	A	1.5118
167	S	A	0.8821
168	G	A	0.3546
169	F	A	0.0000
170	P	A	-0.5824
171	G	A	-0.9985
172	L	A	-1.3252
173	E	A	-3.0186
174	R	A	-3.2985
175	E	A	0.0000
176	F	A	0.0000
177	E	A	-2.8754
178	M	A	-1.3382
179	A	A	0.0000
180	Q	A	-1.4514
181	T	A	-1.0193
182	Y	A	-0.8199
183	L	A	0.0000
184	K	A	-1.8403
185	P	A	-1.1825
186	T	A	0.0000
187	T	A	-0.9861
188	G	A	-0.9374
189	G	A	-0.3748
190	I	A	0.0000
191	I	A	0.0000
192	V	A	0.0000
193	D	A	0.0000
194	A	A	0.0000
195	S	A	-0.0579
196	C	A	0.0000
197	G	A	0.0000
198	S	A	0.0000
199	G	A	0.0000
200	L	A	0.2096
201	F	A	0.0000
202	S	A	0.0000
203	R	A	-0.4151
204	L	A	-0.7590
205	F	A	0.0000
206	V	A	-1.0679
207	K	A	-2.0395
208	S	A	-1.4846
209	E	A	-2.1447
210	L	A	-1.0513
211	Y	A	0.0000
212	S	A	-0.8210
213	L	A	0.0000
214	V	A	0.0000
215	V	A	0.0000
216	A	A	0.0000
217	L	A	0.0000
218	D	A	0.0000
219	F	A	-0.1502
220	S	A	0.0000
221	E	A	-1.4980
222	N	A	-0.8522
223	M	A	0.0000
224	L	A	0.0000
225	K	A	-2.5018
226	Q	A	-1.5912
227	C	A	0.0000
228	N	A	-2.3352
229	E	A	-3.3680
230	Y	A	-2.2910
231	V	A	0.0000
232	K	A	-3.7018
233	Q	A	-3.1133
234	E	A	-2.5395
235	N	A	-2.8223
236	I	A	-2.1419
237	S	A	-2.0527
238	D	A	-2.9052
239	K	A	-2.6139
240	T	A	-1.8107
241	L	A	0.0000
242	A	A	-0.8693
243	L	A	0.0000
244	V	A	0.0000	mutated: AV244A
245	R	A	-0.5623
246	A	A	0.0000
247	D	A	-0.6304
248	I	A	0.0000
249	S	A	-0.6166
250	R	A	-0.6526
251	L	A	0.0000
252	P	A	0.0000
253	F	A	0.0000
254	V	A	0.0205
255	S	A	-0.1743
256	G	A	-0.7063
257	S	A	-0.6592
258	I	A	0.0000
259	D	A	-0.5954
260	A	A	0.0000
261	V	A	0.0000
262	H	A	0.0000
263	A	A	0.0000
264	A	A	0.0497
265	A	A	0.0945
266	A	A	0.0000
267	I	A	0.0000
268	H	A	-0.1192
269	C	A	0.1586
270	W	A	0.0000
271	P	A	-0.5268
272	S	A	-0.1757
273	P	A	-0.0670
274	A	A	0.1444
275	C	A	0.0096
276	A	A	0.0000
277	V	A	0.0000
278	A	A	-0.2677
279	E	A	0.0000
280	I	A	0.0000
281	S	A	0.0000
282	R	A	-0.5291
283	V	A	0.0000
284	L	A	0.0000
285	R	A	-0.8849
286	P	A	-0.8215
287	G	A	-0.5313
288	G	A	0.0000
289	V	A	0.0000
290	F	A	0.0000
291	V	A	0.0000
292	A	A	0.0000
293	S	A	0.0000
294	T	A	0.0000
295	F	A	0.2612
296	V	A	0.0000
297	A	A	0.9903
298	D	A	1.1097
299	I	A	2.5062
300	L	A	2.0947
301	P	A	0.9576
302	P	A	0.6231
303	A	A	1.0464
304	V	A	0.9923
305	P	A	0.7452
306	V	A	1.9293
307	L	A	1.2270
308	R	A	0.0884
309	I	A	2.0115
310	G	A	1.2849
311	R	A	0.5235
312	P	A	0.4788
313	Y	A	1.7006
314	I	A	1.2966
315	S	A	0.5490
316	Q	A	0.3718
317	F	A	2.0673
318	T	A	1.2778
319	G	A	0.8959
320	S	A	0.2146
321	N	A	-0.3915
322	I	A	-0.0382
323	F	A	0.0000
324	L	A	0.0000
325	S	A	-0.3336
326	E	A	-1.0945
327	A	A	-1.0024
328	E	A	-1.3949
329	F	A	0.0000
330	E	A	-2.5344
331	D	A	-2.7833
332	L	A	-1.5568
333	C	A	0.0000
334	R	A	-2.6928
335	A	A	-1.3319
336	C	A	-0.8287
337	G	A	-0.9001
338	L	A	0.0000
339	I	A	-0.9968
340	D	A	-2.0126
341	F	A	-1.7033
342	K	A	-1.6234
343	F	A	-0.1547
344	V	A	0.0764
345	R	A	-0.7480
346	N	A	-1.4519
347	G	A	-0.4957
348	F	A	0.5497
349	Y	A	0.0000
350	I	A	0.0000
351	M	A	0.0000
352	F	A	0.0000
353	S	A	0.0000
354	A	A	0.0000
355	T	A	-0.8901
356	K	A	-0.9594
357	A	A	-0.4769
358	S	A	-0.3958