Project name: ECD_946_AF2 [mutate: FK206A]

Chain sequence(s)	A: NFTLPPNFGKRPTDLELSVKLVEMLENIMLRDGCTLEESKIKKVLEKPKYINLALEAQFTIMPKTALELAKVFRLKNIEALAILVCGCSPTGNLSNIYSRRLKGDLNLSWVMTTCSTLCANERMPELLEKYSRGIYDGDLKDKVPYKGILISLELVTKPCTEGIELKSKRPQLLRKVMKELEEKVKELEEEVTRLSKENVGKSIMFAMTPKILKTSSLMPKLGYEKGLEISEKACLNGRCRRTVSMETGCRNVQLCSTILNVAFPPEVIGPLFFFPLLYMQNQKEEGDKIVKEYKEEEKKKE
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	FK206A
Energy difference between WT (input) and mutated protein (by FoldX)	0.199374 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                                                       (00:03:04)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:03:34)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:06:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:15)

• Minimal score value: -5.7761
• Maximal score value: 1.3287
• Average score: -1.2691
• Total score value: -383.2611

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	N	A	-1.0792
2	F	A	-0.3072
3	T	A	0.0739
4	L	A	-0.2923
5	P	A	-0.2938
6	P	A	-1.0258
7	N	A	-2.1468
8	F	A	-1.4887
9	G	A	0.0000
10	K	A	-2.1916
11	R	A	-1.4144
12	P	A	-0.8353
13	T	A	-0.6396
14	D	A	0.0000
15	L	A	0.6089
16	E	A	-0.4066
17	L	A	0.0000
18	S	A	0.7907
19	V	A	1.3287
20	K	A	-0.3529
21	L	A	0.0000
22	V	A	-0.0685
23	E	A	-1.0742
24	M	A	0.0000
25	L	A	0.0000
26	E	A	-1.4576
27	N	A	0.0000
28	I	A	0.0000
29	M	A	0.0000
30	L	A	-0.7901
31	R	A	-0.9112
32	D	A	0.0000
33	G	A	0.0000
34	C	A	0.0000
35	T	A	-0.4083
36	L	A	0.0000
37	E	A	-2.3010
38	E	A	-3.1812
39	S	A	-2.6308
40	K	A	-2.9933
41	I	A	-2.5846
42	K	A	-3.5771
43	K	A	-3.6652
44	V	A	-2.3602
45	L	A	-1.8219
46	E	A	-3.2281
47	K	A	-3.2760
48	P	A	-2.3694
49	K	A	-2.6365
50	Y	A	-1.6953
51	I	A	0.0000
52	N	A	-2.2037
53	L	A	-1.2301
54	A	A	0.0000
55	L	A	-0.9214
56	E	A	-1.8888
57	A	A	0.0000
58	Q	A	0.0000
59	F	A	0.0000
60	T	A	-0.7968
61	I	A	-0.6271
62	M	A	0.0000
63	P	A	0.0000
64	K	A	-1.7333
65	T	A	0.0000
66	A	A	0.0000
67	L	A	-1.2241
68	E	A	-2.3494
69	L	A	0.0000
70	A	A	0.0000
71	K	A	-2.1904
72	V	A	0.0034
73	F	A	-1.1268
74	R	A	-2.6047
75	L	A	-1.9693
76	K	A	-2.6350
77	N	A	-2.1248
78	I	A	-0.5424
79	E	A	0.0000
80	A	A	0.0000
81	L	A	0.0000
82	A	A	0.0000
83	I	A	0.0000
84	L	A	0.0000
85	V	A	0.0000
86	C	A	0.0000
87	G	A	0.0000
88	C	A	0.0000
89	S	A	0.0000
90	P	A	0.0000
91	T	A	0.0000
92	G	A	0.0000
93	N	A	0.1674
94	L	A	0.1551
95	S	A	0.0000
96	N	A	0.0000
97	I	A	0.3138
98	Y	A	0.0000
99	S	A	0.0000
100	R	A	-2.5650
101	R	A	-2.5264
102	L	A	0.0000
103	K	A	-3.3154
104	G	A	0.0000
105	D	A	-1.8517
106	L	A	-0.9473
107	N	A	-0.9045
108	L	A	0.0000
109	S	A	0.0000
110	W	A	-0.1186
111	V	A	0.0000
112	M	A	0.0000
113	T	A	0.0000
114	T	A	0.0000
115	C	A	0.3364
116	S	A	0.0000
117	T	A	0.0000
118	L	A	-0.2067
119	C	A	-0.3803
120	A	A	0.0000
121	N	A	-1.7606
122	E	A	-2.6469
123	R	A	-2.3523
124	M	A	0.0000
125	P	A	-2.2408
126	E	A	-3.2037
127	L	A	0.0000
128	L	A	0.0000
129	E	A	-2.8837
130	K	A	-2.6665
131	Y	A	-1.8272
132	S	A	0.0000
133	R	A	-3.0326
134	G	A	-2.0015
135	I	A	-1.4052
136	Y	A	-1.8992
137	D	A	-2.7028
138	G	A	-2.6490
139	D	A	-3.4972
140	L	A	-3.1130
141	K	A	-3.3448
142	D	A	-3.1964
143	K	A	-2.3439
144	V	A	0.0000
145	P	A	-1.1575
146	Y	A	-1.2305
147	K	A	-1.2002
148	G	A	-0.3319
149	I	A	0.0000
150	L	A	-0.3523
151	I	A	0.3035
152	S	A	0.0000
153	L	A	0.0000
154	E	A	-1.8298
155	L	A	-1.1110
156	V	A	0.0000
157	T	A	-1.6269
158	K	A	-2.6027
159	P	A	0.0000
160	C	A	0.0000
161	T	A	-1.6453
162	E	A	-2.6992
163	G	A	0.0000
164	I	A	-2.0348
165	E	A	-2.9300
166	L	A	-2.2562
167	K	A	-2.6966
168	S	A	-2.9208
169	K	A	-3.1884
170	R	A	-3.1378
171	P	A	-2.4810
172	Q	A	-2.2271
173	L	A	-1.2941
174	L	A	0.0000
175	R	A	-3.2287
176	K	A	-3.4420
177	V	A	-2.4277
178	M	A	-2.7297
179	K	A	-4.3953
180	E	A	-4.5524
181	L	A	0.0000
182	E	A	-4.1290
183	E	A	-4.7492
184	K	A	-4.4108
185	V	A	0.0000
186	K	A	-4.9131
187	E	A	-4.7239
188	L	A	-3.9249
189	E	A	-4.1762
190	E	A	-4.2665
191	E	A	-3.7565
192	V	A	-2.5599
193	T	A	-2.7593
194	R	A	-3.7482
195	L	A	-2.8333
196	S	A	0.0000
197	K	A	-3.5836
198	E	A	-3.3473
199	N	A	0.0000
200	V	A	0.0000
201	G	A	-2.3076
202	K	A	-2.2268
203	S	A	-1.0329
204	I	A	-0.6373
205	M	A	-0.2462
206	K	A	-1.3962	mutated: FK206A
207	A	A	-0.4057
208	M	A	-0.1833
209	T	A	-0.6608
210	P	A	-1.0487
211	K	A	-1.3959
212	I	A	0.0000
213	L	A	-0.5337
214	K	A	-1.4924
215	T	A	0.0000
216	S	A	0.0000
217	S	A	-0.9869
218	L	A	-0.3063
219	M	A	0.0000
220	P	A	0.0000
221	K	A	-1.3607
222	L	A	-0.7463
223	G	A	0.0000
224	Y	A	0.0000
225	E	A	-2.5587
226	K	A	-2.2832
227	G	A	0.0000
228	L	A	-2.0625
229	E	A	-3.1588
230	I	A	-1.8912
231	S	A	0.0000
232	E	A	-2.9172
233	K	A	-2.5238
234	A	A	-1.4406
235	C	A	-0.8991
236	L	A	0.0000
237	N	A	-2.1237
238	G	A	-2.2717
239	R	A	-3.0194
240	C	A	0.0000
241	R	A	-2.1537
242	R	A	-2.0773
243	T	A	0.0000
244	V	A	0.0000
245	S	A	0.0000
246	M	A	0.0000
247	E	A	0.0000
248	T	A	0.0000
249	G	A	0.0000
250	C	A	0.0000
251	R	A	0.0000
252	N	A	0.0000
253	V	A	0.0000
254	Q	A	-0.0919
255	L	A	0.0000
256	C	A	0.0000
257	S	A	0.0000
258	T	A	0.0000
259	I	A	0.0000
260	L	A	0.0000
261	N	A	0.3490
262	V	A	1.2318
263	A	A	0.2308
264	F	A	0.0000
265	P	A	-0.1905
266	P	A	-0.8101
267	E	A	-1.5078
268	V	A	0.4105
269	I	A	0.0000
270	G	A	0.0000
271	P	A	-0.1471
272	L	A	0.0000
273	F	A	0.0000
274	F	A	0.0000
275	F	A	0.0000
276	P	A	0.0000
277	L	A	0.7608
278	L	A	0.4051
279	Y	A	0.0000
280	M	A	-0.5493
281	Q	A	-1.6273
282	N	A	-1.7908
283	Q	A	0.0000
284	K	A	-2.6120
285	E	A	-3.4017
286	E	A	-2.7574
287	G	A	0.0000
288	D	A	-3.0330
289	K	A	-3.1917
290	I	A	-2.8002
291	V	A	0.0000
292	K	A	-4.3546
293	E	A	-4.3704
294	Y	A	-3.9355
295	K	A	-5.0597
296	E	A	-5.6815
297	E	A	-5.7761
298	E	A	-5.5677
299	K	A	-5.6046
300	K	A	-5.4280
301	K	A	-5.0341
302	E	A	-4.1917