Project name: ecd_151_1st [mutate: FK206A]

Chain sequence(s)	A: NFTLPPNFGKRPTDLELSVKLVEMLNKIMKALGCTLEESKIKEVLEKPKYINLALEAQFTIMPKTALELAKVFRLKNIEALAILVCGCSPPGNLSNLFSLKLKGDPNLSLVMTTCSTKCAREKMPELLEKYSRGIYDGDLKDKVPYKGIEISLELVLKPCTEGIELKSKRPQLLRKELKKLEEEIEKLSEEVTKLSKENVGKSIMFAMTPKILETSSLMPKLGFEEGYKISKEACLNGRCRRTVSMETGCRNVQLCSTILNVAFPPEVIGPLFFFPLLYMENQLKEGEKIVKEEKEKEKEEE
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)	0.353022 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             (00:00:01)
[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                                                       (00:04:24)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:04:46)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:09:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:23)

• Minimal score value: -6.7799
• Maximal score value: 1.6108
• Average score: -1.3018
• Total score value: -393.1561

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	-1.0195
2	F	A	0.0838
3	T	A	-0.1766
4	L	A	-0.0701
5	P	A	-0.2024
6	P	A	-1.0534
7	N	A	-2.0708
8	F	A	-1.1807
9	G	A	-1.3903
10	K	A	-2.2835
11	R	A	-1.6942
12	P	A	-1.0174
13	T	A	-0.8029
14	D	A	-0.7654
15	L	A	0.4199
16	E	A	-0.3694
17	L	A	0.0218
18	S	A	0.8848
19	V	A	1.6108
20	K	A	0.2772
21	L	A	0.8039
22	V	A	0.9965
23	E	A	-0.5751
24	M	A	-0.6396
25	L	A	0.0829
26	N	A	-0.9564
27	K	A	-1.4003
28	I	A	0.0000
29	M	A	0.0000
30	K	A	-1.3397
31	A	A	-1.1715
32	L	A	0.0000
33	G	A	0.0000
34	C	A	0.0000
35	T	A	-0.4149
36	L	A	0.0000
37	E	A	-2.6169
38	E	A	-2.6807
39	S	A	-2.3235
40	K	A	-2.5782
41	I	A	-2.2500
42	K	A	-3.4704
43	E	A	-3.6926
44	V	A	0.0000
45	L	A	-1.5876
46	E	A	-3.1239
47	K	A	-2.8071
48	P	A	-1.6944
49	K	A	-1.8161
50	Y	A	-1.0761
51	I	A	-0.8782
52	N	A	-1.8068
53	L	A	0.0000
54	A	A	0.0000
55	L	A	-0.6503
56	E	A	-1.3564
57	A	A	0.0000
58	Q	A	0.0000
59	F	A	0.0000
60	T	A	-0.7494
61	I	A	-0.6209
62	M	A	0.0000
63	P	A	0.0000
64	K	A	-1.8642
65	T	A	0.0000
66	A	A	0.0000
67	L	A	-1.2447
68	E	A	-2.3229
69	L	A	0.0000
70	A	A	0.0000
71	K	A	-1.9837
72	V	A	0.0649
73	F	A	-1.1113
74	R	A	-2.5322
75	L	A	-1.9354
76	K	A	-2.6392
77	N	A	-1.9518
78	I	A	-0.3714
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	P	A	0.0000
92	G	A	0.0000
93	N	A	-0.0995
94	L	A	0.2647
95	S	A	0.0000
96	N	A	0.0000
97	L	A	0.1541
98	F	A	0.0000
99	S	A	0.0000
100	L	A	-0.8255
101	K	A	-1.8069
102	L	A	0.0000
103	K	A	-2.4681
104	G	A	0.0000
105	D	A	0.0000
106	P	A	-0.6545
107	N	A	-1.0143
108	L	A	0.0000
109	S	A	0.0000
110	L	A	0.0000
111	V	A	0.0000
112	M	A	0.0000
113	T	A	0.0000
114	T	A	-0.2954
115	C	A	-0.0187
116	S	A	0.0000
117	T	A	0.0000
118	K	A	-1.7782
119	C	A	-1.3007
120	A	A	0.0000
121	R	A	-2.8885
122	E	A	-3.1995
123	K	A	-2.5381
124	M	A	0.0000
125	P	A	0.0000
126	E	A	-3.3334
127	L	A	0.0000
128	L	A	0.0000
129	E	A	-4.0853
130	K	A	-2.7942
131	Y	A	-1.6933
132	S	A	0.0000
133	R	A	-3.0749
134	G	A	-1.6789
135	I	A	-1.2084
136	Y	A	-1.6831
137	D	A	-2.4742
138	G	A	-2.5535
139	D	A	-3.7249
140	L	A	0.0000
141	K	A	-3.9670
142	D	A	-3.0085
143	K	A	-1.6403
144	V	A	0.0000
145	P	A	-0.8457
146	Y	A	-0.8795
147	K	A	-1.7370
148	G	A	-1.1465
149	I	A	0.0000
150	E	A	-2.3745
151	I	A	-0.6240
152	S	A	-0.9031
153	L	A	-1.4494
154	E	A	-2.0902
155	L	A	-0.9545
156	V	A	0.0000
157	L	A	-1.1742
158	K	A	-2.5762
159	P	A	0.0000
160	C	A	0.0000
161	T	A	-1.9920
162	E	A	-2.8903
163	G	A	0.0000
164	I	A	-2.3005
165	E	A	-3.3260
166	L	A	-2.6354
167	K	A	-2.6718
168	S	A	-2.7863
169	K	A	-3.2651
170	R	A	-3.2151
171	P	A	-2.6220
172	Q	A	-2.4660
173	L	A	-1.8663
174	L	A	-2.5495
175	R	A	-3.4602
176	K	A	-3.6976
177	E	A	-3.2755
178	L	A	-3.2861
179	K	A	-4.7709
180	K	A	-4.7604
181	L	A	0.0000
182	E	A	-4.8091
183	E	A	-5.1468
184	E	A	-4.3295
185	I	A	-3.8220
186	E	A	-4.4359
187	K	A	-4.2568
188	L	A	-3.1179
189	S	A	-2.7437
190	E	A	-3.6080
191	E	A	-3.0897
192	V	A	-2.1099
193	T	A	-2.3036
194	K	A	-3.2706
195	L	A	-2.5284
196	S	A	-2.1378
197	K	A	-3.3174
198	E	A	-3.1882
199	N	A	0.0000
200	V	A	-1.1785
201	G	A	-2.0540
202	K	A	-2.5979
203	S	A	-1.5060
204	I	A	0.0000
205	M	A	-0.9643
206	K	A	-1.9309	mutated: FK206A
207	A	A	-0.7999
208	M	A	0.0000
209	T	A	-0.7677
210	P	A	-1.0585
211	K	A	-1.3479
212	I	A	0.0000
213	L	A	-0.7598
214	E	A	-1.4608
215	T	A	0.0000
216	S	A	0.0000
217	S	A	-0.8977
218	L	A	-0.1492
219	M	A	0.0000
220	P	A	0.0000
221	K	A	-1.0102
222	L	A	-0.4574
223	G	A	0.0000
224	F	A	0.0000
225	E	A	-2.2701
226	E	A	-1.8829
227	G	A	0.0000
228	Y	A	-1.6140
229	K	A	-2.8670
230	I	A	-1.9667
231	S	A	0.0000
232	K	A	-3.0484
233	E	A	-2.6379
234	A	A	-1.4959
235	C	A	-0.9800
236	L	A	0.0000
237	N	A	-2.1699
238	G	A	-2.1450
239	R	A	-2.7733
240	C	A	0.0000
241	R	A	-1.9943
242	R	A	-1.7137
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	-1.1507
255	L	A	0.0000
256	C	A	0.0000
257	S	A	-0.5017
258	T	A	-0.4813
259	I	A	0.0000
260	L	A	0.0000
261	N	A	-0.6767
262	V	A	0.4548
263	A	A	0.0000
264	F	A	0.0000
265	P	A	-0.3828
266	P	A	-0.6625
267	E	A	-1.3435
268	V	A	0.4202
269	I	A	0.0000
270	G	A	-0.1021
271	P	A	-0.0646
272	L	A	0.0000
273	F	A	0.1445
274	F	A	0.0000
275	F	A	0.0000
276	P	A	0.0000
277	L	A	-0.1382
278	L	A	0.0000
279	Y	A	0.0000
280	M	A	-0.7449
281	E	A	-1.8815
282	N	A	0.0000
283	Q	A	0.0000
284	L	A	-1.3382
285	K	A	-2.4986
286	E	A	-2.1558
287	G	A	0.0000
288	E	A	-3.1531
289	K	A	-3.2442
290	I	A	-2.8576
291	V	A	0.0000
292	K	A	-4.8694
293	E	A	-5.1176
294	E	A	-5.2955
295	K	A	-5.7328
296	E	A	-6.4527
297	K	A	-6.7606
298	E	A	-6.7799
299	K	A	-6.2827
300	E	A	-5.8702
301	E	A	-5.3815
302	E	A	-4.4749