Project name: ntcp

Chain sequence(s)	A: MEAHNASAPFNFTLPPNFGKRPTDLALSVILVFMLFFIMLSLGCTMEFSKIKAHLWKPKGLAIALVAQYGIMPLTAFVLGKVFRLKNIEALAILVCGCSPGGNLSNVFSLAMKGDMNLSIVMTTCSTFCALGMMPLLLYIYSRGIYDGDLKDKVPYKGIVISLVLVLIPCTIGIVLKSKRPQYMRYVIKGGMIIILLCSVAVTVLSAINVGKSIMFAMTPLLIATSSLMPFIGFLLGYVLSALFCLNGRCRRTVSMETGCQNVQLCSTILNVAFPPEVIGPLFFFPLLYMIFQLGEGLLLIAIFWCYEKFKTPKDKTKMIYTAATTEETIPGALGNGTYKGEDCSPCTA
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:19)

• Minimal score value: -3.5554
• Maximal score value: 3.4662
• Average score: 0.0978
• Total score value: 34.1174

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	0.0593
2	E	A	-1.7245
3	A	A	-1.3751
4	H	A	-1.9614
5	N	A	-2.0153
6	A	A	-0.9581
7	S	A	-0.4638
8	A	A	-0.0314
9	P	A	0.3350
10	F	A	1.3715
11	N	A	-0.1653
12	F	A	0.5079
13	T	A	0.1651
14	L	A	-0.2566
15	P	A	-0.2638
16	P	A	-1.0042
17	N	A	-2.1518
18	F	A	-1.4491
19	G	A	-1.4431
20	K	A	-2.0721
21	R	A	-1.3074
22	P	A	-0.4917
23	T	A	0.4271
24	D	A	0.2472
25	L	A	1.4696
26	A	A	1.2569
27	L	A	0.0000
28	S	A	1.9699
29	V	A	2.9551
30	I	A	2.2140
31	L	A	0.0000
32	V	A	2.1415
33	F	A	2.4051
34	M	A	0.0000
35	L	A	0.0000
36	F	A	1.7098
37	F	A	1.4013
38	I	A	0.0000
39	M	A	0.0000
40	L	A	1.2988
41	S	A	0.0000
42	L	A	0.0000
43	G	A	0.0000
44	C	A	0.0000
45	T	A	-0.0511
46	M	A	0.0000
47	E	A	0.0365
48	F	A	1.3143
49	S	A	-0.0191
50	K	A	-0.5211
51	I	A	0.0000
52	K	A	-0.2505
53	A	A	-0.2053
54	H	A	-0.7626
55	L	A	0.0476
56	W	A	0.1960
57	K	A	-1.6818
58	P	A	-1.3326
59	K	A	-2.0188
60	G	A	-0.9426
61	L	A	-0.1595
62	A	A	-0.1174
63	I	A	0.0000
64	A	A	0.0000
65	L	A	1.2510
66	V	A	1.8425
67	A	A	0.0000
68	Q	A	0.0000
69	Y	A	0.0000
70	G	A	0.9186
71	I	A	1.1051
72	M	A	0.0000
73	P	A	0.0000
74	L	A	1.7476
75	T	A	0.0000
76	A	A	0.0000
77	F	A	1.4084
78	V	A	1.8575
79	L	A	0.0000
80	G	A	0.0000
81	K	A	-0.6586
82	V	A	1.2409
83	F	A	0.1701
84	R	A	-1.8206
85	L	A	-1.5652
86	K	A	-2.6350
87	N	A	-2.3173
88	I	A	-0.6262
89	E	A	0.0000
90	A	A	0.0000
91	L	A	0.0000
92	A	A	0.0000
93	I	A	0.0000
94	L	A	0.0000
95	V	A	0.0000
96	C	A	0.0000
97	G	A	0.0000
98	C	A	0.0000
99	S	A	0.0000
100	P	A	0.0000
101	G	A	0.0000
102	G	A	0.0000
103	N	A	0.1277
104	L	A	0.7594
105	S	A	0.0000
106	N	A	1.1225
107	V	A	2.2887
108	F	A	0.0000
109	S	A	0.0000
110	L	A	1.3752
111	A	A	1.0982
112	M	A	0.0000
113	K	A	-1.3556
114	G	A	0.0000
115	D	A	-1.1994
116	M	A	-0.0023
117	N	A	-0.6985
118	L	A	-0.3990
119	S	A	0.0000
120	I	A	-0.1627
121	V	A	0.0000
122	M	A	0.0000
123	T	A	0.0000
124	T	A	0.0000
125	C	A	0.0000
126	S	A	0.0000
127	T	A	0.0000
128	F	A	1.2764
129	C	A	0.8709
130	A	A	0.0000
131	L	A	1.3494
132	G	A	0.4448
133	M	A	0.7895
134	M	A	0.0000
135	P	A	0.7353
136	L	A	1.3790
137	L	A	0.0000
138	L	A	0.0000
139	Y	A	0.9858
140	I	A	0.8271
141	Y	A	0.6611
142	S	A	0.0000
143	R	A	-2.1183
144	G	A	-1.2636
145	I	A	-1.3483
146	Y	A	0.0000
147	D	A	-2.7693
148	G	A	-2.6286
149	D	A	-3.5554
150	L	A	-2.8728
151	K	A	-3.1871
152	D	A	-3.2968
153	K	A	-2.4107
154	V	A	0.0000
155	P	A	-1.1213
156	Y	A	-0.5671
157	K	A	-1.0419
158	G	A	0.2571
159	I	A	0.0000
160	V	A	1.0757
161	I	A	1.9513
162	S	A	0.0000
163	L	A	0.0000
164	V	A	2.2278
165	L	A	1.9531
166	V	A	0.0000
167	L	A	1.8182
168	I	A	2.2588
169	P	A	0.0000
170	C	A	0.0000
171	T	A	1.8106
172	I	A	2.6325
173	G	A	0.0000
174	I	A	1.1323
175	V	A	1.2950
176	L	A	0.0852
177	K	A	-0.5142
178	S	A	-0.6603
179	K	A	-2.3726
180	R	A	-2.5870
181	P	A	-1.8514
182	Q	A	-1.6170
183	Y	A	0.0200
184	M	A	-0.5275
185	R	A	-1.3029
186	Y	A	0.3355
187	V	A	0.0000
188	I	A	0.1081
189	K	A	-1.0365
190	G	A	0.2182
191	G	A	0.0000
192	M	A	1.5912
193	I	A	2.1156
194	I	A	2.2482
195	I	A	2.6005
196	L	A	3.4612
197	L	A	3.4662
198	C	A	0.0000
199	S	A	2.3087
200	V	A	3.0540
201	A	A	2.0744
202	V	A	0.0000
203	T	A	1.7364
204	V	A	2.4566
205	L	A	1.8018
206	S	A	0.0000
207	A	A	1.2082
208	I	A	2.1360
209	N	A	0.0000
210	V	A	0.0000
211	G	A	-0.3022
212	K	A	-1.2320
213	S	A	-0.2332
214	I	A	0.2672
215	M	A	0.7840
216	F	A	1.0908
217	A	A	0.0000
218	M	A	1.1270
219	T	A	0.7708
220	P	A	0.4848
221	L	A	0.6381
222	L	A	0.0000
223	I	A	0.8804
224	A	A	0.6958
225	T	A	0.0000
226	S	A	0.0000
227	S	A	1.0442
228	L	A	1.0786
229	M	A	0.0000
230	P	A	0.0000
231	F	A	1.5944
232	I	A	1.5337
233	G	A	0.0000
234	F	A	0.0000
235	L	A	2.0429
236	L	A	2.0876
237	G	A	0.0000
238	Y	A	2.0274
239	V	A	2.4823
240	L	A	2.2105
241	S	A	0.0000
242	A	A	1.5544
243	L	A	2.4184
244	F	A	1.4540
245	C	A	1.2247
246	L	A	0.0000
247	N	A	-1.4045
248	G	A	-1.6956
249	R	A	-2.4096
250	C	A	0.0000
251	R	A	-0.6805
252	R	A	-1.0172
253	T	A	0.0000
254	V	A	0.0000
255	S	A	0.0000
256	M	A	0.0000
257	E	A	0.0000
258	T	A	0.0000
259	G	A	0.0000
260	C	A	0.0000
261	Q	A	0.0000
262	N	A	0.0000
263	V	A	0.0000
264	Q	A	-0.0629
265	L	A	0.0000
266	C	A	0.0000
267	S	A	0.0000
268	T	A	0.0000
269	I	A	0.0000
270	L	A	0.0000
271	N	A	0.7519
272	V	A	2.1554
273	A	A	0.7383
274	F	A	0.0000
275	P	A	-0.0634
276	P	A	-0.7106
277	E	A	-1.2916
278	V	A	0.3656
279	I	A	0.0000
280	G	A	0.0000
281	P	A	0.0000
282	L	A	0.0000
283	F	A	0.0000
284	F	A	0.3601
285	F	A	0.0000
286	P	A	0.0000
287	L	A	0.8799
288	L	A	0.0000
289	Y	A	0.0000
290	M	A	1.4764
291	I	A	2.4215
292	F	A	1.8964
293	Q	A	0.0000
294	L	A	1.7651
295	G	A	1.1761
296	E	A	1.0852
297	G	A	0.0000
298	L	A	2.0227
299	L	A	1.9857
300	L	A	1.6859
301	I	A	0.0000
302	A	A	1.7595
303	I	A	1.8804
304	F	A	1.1875
305	W	A	0.9642
306	C	A	1.1264
307	Y	A	0.9968
308	E	A	-1.2299
309	K	A	-1.2026
310	F	A	0.4278
311	K	A	-2.0058
312	T	A	-1.8110
313	P	A	-2.4138
314	K	A	-3.2587
315	D	A	-2.8499
316	K	A	-2.4704
317	T	A	-1.3261
318	K	A	-1.5314
319	M	A	0.4085
320	I	A	1.6261
321	Y	A	1.5641
322	T	A	0.7532
323	A	A	0.3424
324	A	A	-0.1710
325	T	A	-0.6617
326	T	A	-0.9990
327	E	A	-2.2931
328	E	A	-2.2482
329	T	A	-0.6548
330	I	A	0.7944
331	P	A	0.1157
332	G	A	0.2846
333	A	A	0.5906
334	L	A	0.8748
335	G	A	-0.4870
336	N	A	-1.2499
337	G	A	-0.9267
338	T	A	-0.6057
339	Y	A	-0.1933
340	K	A	-2.2202
341	G	A	-2.2702
342	E	A	-3.1280
343	D	A	-3.0403
344	C	A	-1.0498
345	S	A	-0.8500
346	P	A	-0.0084
347	C	A	0.6602
348	T	A	0.2579
349	A	A	0.1918