Project name: 946_en [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)	-0.0821348 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                                                       (00:02:58)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:03:21)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:06:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:03)

• Minimal score value: -5.4703
• Maximal score value: 1.9621
• Average score: -1.205
• Total score value: -363.9083

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	-1.0102
2	F	A	-0.0486
3	T	A	0.0097
4	L	A	-0.0699
5	P	A	-0.2401
6	P	A	-1.0599
7	N	A	-2.2612
8	F	A	0.0000
9	G	A	-1.4350
10	K	A	-2.3520
11	R	A	-1.5178
12	P	A	-0.7953
13	T	A	-0.6528
14	D	A	-0.6872
15	L	A	0.9146
16	E	A	-0.1396
17	L	A	0.0000
18	S	A	1.0726
19	V	A	1.5156
20	K	A	-0.4772
21	L	A	0.0000
22	V	A	0.3171
23	E	A	-0.8337
24	M	A	0.0000
25	L	A	0.0000
26	E	A	-1.3984
27	N	A	0.0000
28	I	A	0.0000
29	M	A	0.0000
30	L	A	-0.5792
31	R	A	-1.0898
32	D	A	-0.2165
33	G	A	0.0000
34	C	A	0.0000
35	T	A	-0.2831
36	L	A	-0.8425
37	E	A	-1.8866
38	E	A	-2.7001
39	S	A	-2.1798
40	K	A	-2.4554
41	I	A	-2.1812
42	K	A	-3.2928
43	K	A	-3.3253
44	V	A	0.0000
45	L	A	-1.6040
46	E	A	-3.0334
47	K	A	-2.9455
48	P	A	-2.0711
49	K	A	-2.5060
50	Y	A	-1.4305
51	I	A	-1.2498
52	N	A	-2.1163
53	L	A	0.0000
54	A	A	0.0000
55	L	A	-0.8675
56	E	A	-1.4530
57	A	A	0.0000
58	Q	A	0.0000
59	F	A	0.0000
60	T	A	-0.7698
61	I	A	-0.6433
62	M	A	0.0000
63	P	A	0.0000
64	K	A	-1.8793
65	T	A	0.0000
66	A	A	0.0000
67	L	A	-1.3910
68	E	A	-2.4094
69	L	A	0.0000
70	A	A	0.0000
71	K	A	-2.1637
72	V	A	0.0136
73	F	A	-1.1062
74	R	A	-2.5305
75	L	A	-1.8769
76	K	A	-2.5572
77	N	A	-1.9022
78	I	A	-0.4917
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	0.1431
94	L	A	0.3887
95	S	A	0.0000
96	N	A	0.0000
97	I	A	0.5992
98	Y	A	0.0000
99	S	A	0.0000
100	R	A	-2.5545
101	R	A	-2.1766
102	L	A	0.0000
103	K	A	-3.3047
104	G	A	0.0000
105	D	A	-2.2369
106	L	A	-1.2095
107	N	A	-1.1787
108	L	A	0.0000
109	S	A	0.0000
110	W	A	-0.2873
111	V	A	0.0000
112	M	A	0.0000
113	T	A	0.1933
114	T	A	0.0000
115	C	A	0.0000
116	S	A	0.0000
117	T	A	0.2582
118	L	A	0.4602
119	C	A	-0.4078
120	A	A	0.0000
121	N	A	-1.8210
122	E	A	-2.8603
123	R	A	-2.7789
124	M	A	0.0000
125	P	A	-2.2769
126	E	A	-3.2967
127	L	A	0.0000
128	L	A	0.0000
129	E	A	-2.8461
130	K	A	-2.3171
131	Y	A	-1.6941
132	S	A	0.0000
133	R	A	-3.1298
134	G	A	-1.9669
135	I	A	-1.5518
136	Y	A	-2.0377
137	D	A	-2.7723
138	G	A	-2.6455
139	D	A	-3.6855
140	L	A	0.0000
141	K	A	-3.5753
142	D	A	-3.4463
143	K	A	-2.5800
144	V	A	0.0000
145	P	A	-1.2183
146	Y	A	-1.1856
147	K	A	-1.0079
148	G	A	0.0087
149	I	A	0.0000
150	L	A	0.0941
151	I	A	0.8041
152	S	A	0.0000
153	L	A	0.0000
154	E	A	-1.6938
155	L	A	-0.8404
156	V	A	0.0000
157	T	A	-1.5194
158	K	A	-2.5801
159	P	A	0.0000
160	C	A	-1.3117
161	T	A	-1.7724
162	E	A	-2.7223
163	G	A	0.0000
164	I	A	-1.8941
165	E	A	-3.4623
166	L	A	-2.4574
167	K	A	-2.7736
168	S	A	-2.8888
169	K	A	-3.2961
170	R	A	-3.3110
171	P	A	-2.7137
172	Q	A	-2.3938
173	L	A	-1.5690
174	L	A	0.0000
175	R	A	-3.3254
176	K	A	-3.4080
177	V	A	-2.5825
178	M	A	-3.0516
179	K	A	-4.7265
180	E	A	-4.6448
181	L	A	0.0000
182	E	A	-4.7907
183	E	A	-5.1644
184	K	A	-4.6027
185	V	A	0.0000
186	K	A	-5.0869
187	E	A	-4.9222
188	L	A	0.0000
189	E	A	-4.3308
190	E	A	-4.2018
191	E	A	-3.3571
192	V	A	0.0000
193	T	A	-2.6165
194	R	A	-3.0211
195	L	A	0.0000
196	S	A	0.0000
197	K	A	-3.2859
198	E	A	-3.2406
199	N	A	0.0000
200	V	A	0.0000
201	G	A	-2.1459
202	K	A	-2.1816
203	S	A	-0.9064
204	I	A	-0.3947
205	M	A	-0.1024
206	K	A	-1.3506	mutated: FK206A
207	A	A	-0.3378
208	M	A	0.0000
209	T	A	-0.5169
210	P	A	-0.7663
211	K	A	-1.1111
212	I	A	0.0000
213	L	A	-0.1171
214	K	A	-1.2883
215	T	A	0.0000
216	S	A	0.0000
217	S	A	-0.8637
218	L	A	-0.2522
219	M	A	0.0000
220	P	A	0.0000
221	K	A	-1.3066
222	L	A	-0.6789
223	G	A	0.0000
224	Y	A	0.0000
225	E	A	-2.4825
226	K	A	-2.0917
227	G	A	0.0000
228	L	A	-2.1312
229	E	A	-3.1588
230	I	A	-2.1610
231	S	A	0.0000
232	E	A	-2.8832
233	K	A	-2.5292
234	A	A	-1.5179
235	C	A	-0.9000
236	L	A	0.0000
237	N	A	-2.3526
238	G	A	-2.5641
239	R	A	-3.4382
240	C	A	0.0000
241	R	A	-2.3873
242	R	A	-1.9116
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	-0.0681
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	0.8249
262	V	A	1.9621
263	A	A	0.6215
264	F	A	0.0000
265	P	A	-0.1347
266	P	A	-0.7184
267	E	A	-1.3543
268	V	A	0.5221
269	I	A	0.0000
270	G	A	0.0000
271	P	A	0.0000
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	0.5198
278	L	A	0.2899
279	Y	A	0.0000
280	M	A	-0.5981
281	Q	A	-1.7755
282	N	A	-1.8071
283	Q	A	0.0000
284	K	A	-2.6442
285	E	A	-3.3924
286	E	A	-2.8660
287	G	A	0.0000
288	D	A	-2.9344
289	K	A	-3.4579
290	I	A	-2.4644
291	V	A	-3.2502
292	K	A	-4.1488
293	E	A	-4.2910
294	Y	A	-3.8268
295	K	A	-5.1424
296	E	A	-5.4703
297	E	A	-5.3711
298	E	A	-4.9687
299	K	A	-5.3801
300	K	A	-5.1996
301	K	A	-4.6774
302	E	A	-4.0508