Project name: 3NTX

Chain sequence(s)	A: QKKSIYVAYTGGTIGMQRSDNGYIPVSGHLQQRRQLALMPEFHRPEMPDFTIHEYAPLIDSSSDMTPEDWQHIANNDIQQQQNYDLYDGFVILHGTDTMAFTASALSFMLENLAKPVIITGSQQIPLAEELRSSDGQTNLLNALYLAANHPVNEVSLFFNNNQLFRGNRTTTKAHADDGFDTFASSPNLSVLLEAGIHHIRRQQSSSVVSPTSNGPLIVHRITPQPIGVVTIYPGISGAVVRRNFLLQQPVKALILLRSYGVGNAPQKAELLDELKNASDRGIVVVVNLTQCISGSVNMGNALAQAGVISGFDMTVEAALTKLHYLLSQSLSPNEEIRQQLMQQNLRGELTDT; B: QKKSIYVAYTGGTIGMQRSDNGYIPVSGHLQQRQQLALMPEFHRPEMPDFTIHEYAPLIDSSSDMTPEDWQHIANNDIQQQNYDLYDGFVILHGTDTMAFTASALSFMLENLAKPVIITGSQIPLAEELRSDGQTNLLNALYLAANHPVNEVSSLFFNNNQLFRGNRTTTKAHADGFDTTFASPNLSSVLLEAGIHHIRRQQSSVVSPTSNGPLIVHRITPQPIGVVTIYPGISGAVVRRNFLLQQPVKALILLRSYGVGNAPQKAELLDELKNASDRGIVVVNLTQCISGSVNNMGNALAQAGVISGFDMTVEAALTKLHYLLSQSLSPNEIRQQLMQQNLRGELTDT
Selected Chain(s)	A,B
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[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 all 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]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:49)

• Minimal score value: -3.8614
• Maximal score value: 1.9585
• Average score: -0.5856
• Total score value: -387.6778

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
2	Q	A	-3.3674
3	K	A	-3.0474
4	K	A	-2.2785
5	S	A	-1.1156
6	I	A	0.0000
7	Y	A	0.0000
8	V	A	0.0000
9	A	A	0.0000
10	Y	A	0.0000
11	T	A	0.0000
12	G	A	0.0000
13	G	A	-0.5471
14	T	A	-0.3289
15	I	A	0.0000
16	G	A	0.0000
17	M	A	-0.3359
18	Q	A	-1.2132
19	R	A	-2.5147
20	S	A	-2.2133
21	D	A	-2.7736
22	N	A	-2.4178
23	G	A	-1.6762
24	Y	A	-0.8871
25	I	A	-0.1527
26	P	A	-0.1781
27	V	A	0.1307
28	S	A	-0.4887
29	G	A	-1.1144
30	H	A	-1.2784
31	L	A	0.0000
32	Q	A	-1.9146
33	R	A	-2.1436
34	Q	A	-0.8947
35	L	A	0.0000
36	A	A	-0.3667
37	L	A	0.7643
38	M	A	-0.1447
39	P	A	-0.9488
40	E	A	-1.7767
41	F	A	0.0000
42	H	A	-2.6677
43	R	A	-3.6048
44	P	A	-3.0317
45	E	A	-3.3812
46	M	A	0.0000
47	P	A	0.0000
48	D	A	-2.1714
49	F	A	-0.4520
50	T	A	-0.2142
51	I	A	-0.2912
52	H	A	-0.7903
53	E	A	-0.7874
54	Y	A	0.0000
55	A	A	-0.1513
56	P	A	-0.3304
57	L	A	-0.2087
58	I	A	-0.9653
59	D	A	-2.5300
60	S	A	0.0000
61	S	A	-2.1159
62	D	A	-2.6190
63	M	A	-1.5854
64	T	A	-0.7786
65	P	A	-0.5842
66	E	A	-1.6561
67	D	A	-1.3439
68	W	A	0.0000
69	Q	A	0.0000
70	H	A	-1.3092
71	I	A	0.0000
72	A	A	0.0000
73	N	A	-1.0073
74	D	A	-1.0254
75	I	A	0.0000
76	Q	A	-1.0380
77	Q	A	-1.7322
78	N	A	-0.9671
79	Y	A	-1.0014
80	D	A	-1.4294
81	L	A	0.3238
82	Y	A	-0.2616
83	D	A	-1.2029
84	G	A	0.0000
85	F	A	0.0000
86	V	A	0.0000
87	I	A	0.0000
88	L	A	0.0000
89	H	A	0.0000
90	G	A	0.0000
91	T	A	-1.2331
92	D	A	-2.3292
93	T	A	-1.2984
94	M	A	0.0000
95	A	A	0.0000
96	F	A	0.2536
97	T	A	0.0000
98	A	A	0.0000
99	S	A	0.0000
100	A	A	0.0000
101	L	A	0.0000
102	S	A	0.0000
103	F	A	0.0000
104	M	A	0.0000
105	L	A	0.0000
106	E	A	-0.5473
107	N	A	-0.8802
108	L	A	0.0000
109	A	A	-0.7512
110	K	A	-0.9518
111	P	A	0.0000
112	V	A	0.0000
113	I	A	0.0000
114	I	A	0.0000
115	T	A	0.0000
116	G	A	0.0000
117	S	A	0.0000
118	Q	A	0.0526
119	I	A	-0.1440
120	P	A	0.0000
121	L	A	0.0000
122	A	A	-0.6651
123	E	A	-0.8778
124	L	A	0.2344
125	R	A	-1.3594
126	S	A	0.0000
127	D	A	-1.0455
128	G	A	0.0000
129	Q	A	-0.5101
130	T	A	-0.8099
131	N	A	0.0000
132	L	A	0.0000
133	L	A	0.0759
134	N	A	-0.2603
135	A	A	0.0000
136	L	A	0.0000
137	Y	A	-0.2287
138	L	A	0.0000
139	A	A	0.0000
140	A	A	0.0000
141	N	A	-1.2279
142	H	A	-1.1024
143	P	A	-0.9426
144	V	A	0.0000
145	N	A	-0.9155
146	E	A	0.0000
147	V	A	0.0000
148	S	A	0.0000
149	L	A	0.0000
150	F	A	0.0000
151	F	A	0.0000
152	N	A	-2.1360
153	N	A	-2.1537
154	Q	A	-1.8303
155	L	A	0.0000
156	F	A	0.0000
157	R	A	0.0000
158	G	A	0.0000
159	N	A	0.0000
160	R	A	0.0000
161	T	A	0.0000
162	T	A	-0.1194
163	K	A	-0.8334
164	A	A	-0.1979
165	H	A	-0.7242
166	A	A	-1.0076
167	D	A	-1.5524
168	G	A	-0.5700
169	F	A	0.8456
170	D	A	-0.3730
171	T	A	-0.4335
172	F	A	0.0000
173	A	A	-0.3178
174	S	A	0.1322
175	P	A	0.2658
176	N	A	0.0102
177	L	A	0.1310
178	S	A	-0.0322
179	V	A	-0.2491
180	L	A	0.0000
181	L	A	0.0000
182	E	A	-2.0812
183	A	A	0.0000
184	G	A	-0.7535
185	I	A	0.9764
186	H	A	-0.5833
187	I	A	-1.1896
188	R	A	-2.5193
189	R	A	-2.1251
190	Q	A	-1.2041
191	S	A	-0.5762
192	S	A	-0.0579
193	V	A	0.0000
194	V	A	1.5508
195	S	A	0.5073
196	P	A	-0.2558
197	T	A	-0.5260
198	S	A	-1.1728
199	N	A	-1.6793
200	G	A	-1.1492
201	P	A	-0.4853
202	L	A	-0.2001
203	I	A	0.2098
204	V	A	0.0100
205	H	A	-0.2370
206	R	A	-0.4782
207	I	A	0.0000
208	T	A	-0.4686
209	P	A	-0.4034
210	Q	A	-0.3203
211	P	A	-0.3565
212	I	A	0.2832
213	G	A	0.6519
214	V	A	1.0658
215	V	A	0.6920
216	T	A	0.2739
217	I	A	0.0000
218	Y	A	0.6646
219	P	A	-0.0598
220	G	A	-0.4417
221	I	A	0.0000
222	S	A	-0.5041
223	G	A	0.0000
224	A	A	-0.5890
225	V	A	0.0730
226	V	A	0.0000
227	R	A	-1.8357
228	N	A	-1.2342
229	F	A	-0.0701
230	L	A	0.0000
231	L	A	-0.4826
232	Q	A	-1.1648
233	P	A	-0.8359
234	V	A	-0.5571
235	K	A	-1.1777
236	A	A	0.0000
237	L	A	0.0000
238	I	A	0.0000
239	L	A	0.0000
240	R	A	-0.2420
241	S	A	0.0000
242	Y	A	0.2602
243	G	A	0.3994
244	V	A	1.0497
245	G	A	0.0000
246	N	A	-1.0998
247	A	A	-0.7234
248	P	A	-1.1607
249	Q	A	-1.8601
250	K	A	-1.8920
251	A	A	-1.8614
252	E	A	-2.8193
253	L	A	0.0000
254	L	A	-2.4372
255	D	A	-3.5007
256	E	A	-3.0374
257	L	A	0.0000
258	K	A	-3.7928
259	N	A	-3.8614
260	A	A	0.0000
261	S	A	-2.9846
262	D	A	-3.6841
263	R	A	-3.4277
264	G	A	-2.2108
265	I	A	0.0000
266	V	A	0.0000
267	V	A	0.0000
268	V	A	0.0000
269	N	A	0.0000
270	L	A	0.0000
271	T	A	0.2978
272	Q	A	0.4389
273	C	A	1.3462
274	I	A	1.9439
275	S	A	0.7227
276	G	A	0.2177
277	S	A	-0.0535
278	V	A	0.0000
279	N	A	-0.8351
280	M	A	-0.0865
286	G	A	-0.8391
287	N	A	-1.1828
288	A	A	-1.2901
289	L	A	0.0000
290	A	A	-0.8690
291	Q	A	-1.6453
292	A	A	0.0000
293	G	A	-1.3877
294	V	A	0.0000
295	I	A	-0.1226
296	S	A	-0.0807
297	G	A	0.0000
298	F	A	-0.4766
299	D	A	0.0000
300	M	A	0.0000
301	T	A	0.3872
302	V	A	0.5047
303	E	A	0.2211
304	A	A	0.0000
305	A	A	0.0000
306	L	A	0.4941
307	T	A	0.0000
308	K	A	0.0000
309	L	A	0.0000
310	H	A	0.0000
311	Y	A	0.0000
312	L	A	0.0000
313	L	A	-0.0906
314	S	A	-0.2293
315	Q	A	-0.3637
316	S	A	-0.4454
317	L	A	-0.3631
318	S	A	-0.9182
319	P	A	-1.8303
320	N	A	-2.2692
321	E	A	-2.2436
322	I	A	0.0000
323	R	A	-1.6580
324	Q	A	-2.0874
325	L	A	-1.2108
326	M	A	0.0000
327	Q	A	-1.3041
328	Q	A	-1.6963
329	N	A	-1.7846
330	L	A	-0.6023
331	R	A	-0.5981
332	G	A	0.0000
333	E	A	0.0000
334	L	A	0.0000
335	T	A	-1.2843
336	D	A	-2.3160
337	T	A	-1.0712
2	Q	B	-2.8133
3	K	B	-2.9822
4	K	B	-2.3788
5	S	B	-1.2672
6	I	B	0.0000
7	Y	B	0.0000
8	V	B	0.0000
9	A	B	0.0000
10	Y	B	0.0000
11	T	B	0.0000
12	G	B	0.0000
13	G	B	-0.4625
14	T	B	-0.3052
15	I	B	0.0000
16	G	B	0.0000
17	M	B	-0.4482
18	Q	B	-1.1900
19	R	B	-2.5479
20	S	B	-2.4663
21	D	B	-3.0891
22	N	B	-2.8048
23	G	B	-1.8794
24	Y	B	-1.1863
25	I	B	0.0000
26	P	B	-0.5003
27	V	B	0.0000
28	S	B	-0.4761
29	G	B	-0.9078
30	H	B	0.0000
31	L	B	0.0000
32	Q	B	-1.3691
33	R	B	-1.4253
34	Q	B	-0.5344
35	L	B	0.0000
36	A	B	-0.0439
37	L	B	0.9694
38	M	B	0.1672
39	P	B	-0.4471
40	E	B	-1.0952
41	F	B	0.0000
42	H	B	-1.7139
43	R	B	-2.1786
44	P	B	-2.2912
45	E	B	-2.9576
46	M	B	0.0000
47	P	B	0.0000
48	D	B	-2.2578
49	F	B	-0.6837
50	T	B	-0.2990
51	I	B	-0.2669
52	H	B	-0.7915
53	E	B	-0.7409
54	Y	B	0.0000
55	A	B	-0.1256
56	P	B	-0.1523
57	L	B	-0.0161
58	I	B	-0.6295
59	D	B	-1.9636
60	S	B	0.0000
61	S	B	-1.8905
62	D	B	-2.3839
63	M	B	-1.5744
64	T	B	-1.1864
65	P	B	-1.3990
66	E	B	-2.5052
67	D	B	-1.8267
68	W	B	0.0000
69	Q	B	-1.9778
70	H	B	-1.9947
71	I	B	0.0000
72	A	B	0.0000
73	N	B	-2.0145
74	D	B	-1.5774
75	I	B	0.0000
76	Q	B	-1.7642
77	Q	B	-2.0017
78	N	B	-1.2027
79	Y	B	-1.2274
80	D	B	-1.5100
81	L	B	0.2648
82	Y	B	-0.3407
83	D	B	-1.2411
84	G	B	0.0000
85	F	B	0.0000
86	V	B	0.0000
87	I	B	0.0000
88	L	B	0.0000
89	H	B	0.0000
90	G	B	-0.8662
91	T	B	-1.1720
92	D	B	-2.2385
93	T	B	-1.2089
94	M	B	0.0000
95	A	B	0.0000
96	F	B	0.2557
97	T	B	0.0000
98	A	B	0.0000
99	S	B	0.0000
100	A	B	0.0000
101	L	B	0.0000
102	S	B	0.0000
103	F	B	0.0000
104	M	B	0.0000
105	L	B	0.0000
106	E	B	-0.1974
107	N	B	0.0000
108	L	B	0.0000
109	A	B	-0.5886
110	K	B	-0.9432
111	P	B	0.0000
112	V	B	0.0000
113	I	B	0.0000
114	I	B	0.0000
115	T	B	0.0000
116	G	B	0.0000
117	S	B	0.0000
118	Q	B	0.0247
119	I	B	-0.0730
120	P	B	0.0000
121	L	B	0.0000
122	A	B	-0.5159
123	E	B	-0.6688
124	L	B	0.3152
125	R	B	-1.3349
126	S	B	0.0000
127	D	B	-1.0466
128	G	B	0.0000
129	Q	B	-0.5224
130	T	B	-0.8419
131	N	B	0.0000
132	L	B	0.0000
133	L	B	0.0008
134	N	B	-0.3175
135	A	B	0.0000
136	L	B	0.0000
137	Y	B	-0.2983
138	L	B	0.0000
139	A	B	0.0000
140	A	B	0.0000
141	N	B	-1.2047
142	H	B	-1.0848
143	P	B	-0.9420
144	V	B	0.0000
145	N	B	-0.9396
146	E	B	0.0000
147	V	B	0.0000
148	S	B	0.0000
149	L	B	0.0000
150	F	B	0.0000
151	F	B	0.0000
152	N	B	-1.9375
153	N	B	-2.1555
154	Q	B	-1.9631
155	L	B	0.0000
156	F	B	0.0000
157	R	B	0.0000
158	G	B	0.0000
159	N	B	0.0000
160	R	B	0.0000
161	T	B	0.0000
162	T	B	-0.0998
163	K	B	-0.7705
164	A	B	-0.3206
165	H	B	-0.6953
166	A	B	-1.0120
167	D	B	-1.5835
168	G	B	-0.6321
169	F	B	0.7065
170	D	B	-0.4060
171	T	B	-0.3864
172	F	B	0.0000
173	A	B	-0.2727
174	S	B	0.1269
175	P	B	0.2430
176	N	B	-0.0113
177	L	B	0.1227
178	S	B	-0.0674
179	V	B	-0.4098
180	L	B	0.0000
181	L	B	0.0000
182	E	B	-2.5714
183	A	B	0.0000
184	G	B	-0.8360
185	I	B	0.9247
186	H	B	-0.6705
187	I	B	-1.3773
188	R	B	-2.7294
189	R	B	-2.3026
190	Q	B	-1.4462
191	S	B	-0.5835
192	S	B	-0.0951
193	V	B	0.0000
194	V	B	1.5247
195	S	B	0.5258
196	P	B	-0.1693
197	T	B	-0.4496
198	S	B	-1.1027
199	N	B	-1.6345
200	G	B	-1.0151
201	P	B	-0.3640
202	L	B	0.1372
203	I	B	0.6265
204	V	B	-0.1452
205	H	B	-0.9243
206	R	B	-2.1651
207	I	B	0.0000
208	T	B	-1.0834
209	P	B	-0.5902
210	Q	B	-0.3262
211	P	B	-0.4543
212	I	B	0.2718
213	G	B	0.6152
214	V	B	1.0713
215	V	B	0.7122
216	T	B	0.3068
217	I	B	0.0000
218	Y	B	0.7570
219	P	B	-0.0184
220	G	B	-0.4053
221	I	B	0.0000
222	S	B	-0.5265
223	G	B	0.0000
224	A	B	-0.6305
225	V	B	0.0332
226	V	B	0.0000
227	R	B	-2.0199
228	N	B	-1.1095
229	F	B	-0.0595
230	L	B	0.0000
231	L	B	-0.5132
232	Q	B	-1.1541
233	P	B	-0.8586
234	V	B	-0.5614
235	K	B	-1.2329
236	A	B	0.0000
237	L	B	0.0000
238	I	B	0.0000
239	L	B	0.0000
240	R	B	-0.2124
241	S	B	0.0000
242	Y	B	0.2949
243	G	B	0.4278
244	V	B	1.0639
245	G	B	0.0000
246	N	B	-1.0849
247	A	B	-0.6359
248	P	B	-1.0949
249	Q	B	-1.7648
250	K	B	-1.7343
251	A	B	-1.8000
252	E	B	-2.8425
253	L	B	0.0000
254	L	B	-2.3687
255	D	B	-3.4831
256	E	B	-3.0698
257	L	B	0.0000
258	K	B	-3.5976
259	N	B	-3.8058
260	A	B	0.0000
261	S	B	-2.9413
262	D	B	-3.6078
263	R	B	-3.4282
264	G	B	-2.2458
265	I	B	0.0000
266	V	B	0.0000
267	V	B	0.0000
268	V	B	0.0000
269	N	B	0.0000
270	L	B	0.0000
271	T	B	0.3285
272	Q	B	0.4758
273	C	B	1.4005
274	I	B	1.9585
275	S	B	0.7116
276	G	B	0.2118
277	S	B	-0.0258
278	V	B	0.0000
279	N	B	-0.8196
280	M	B	-0.0508
286	G	B	-0.8150
287	N	B	-1.0622
288	A	B	-1.2035
289	L	B	0.0000
290	A	B	-0.7966
291	Q	B	-1.5914
292	A	B	0.0000
293	G	B	-1.3193
294	V	B	0.0000
295	I	B	-0.1063
296	S	B	0.0000
297	G	B	0.0000
298	F	B	-0.4820
299	D	B	0.0000
300	M	B	0.0000
301	T	B	0.3727
302	V	B	0.4879
303	E	B	0.2109
304	A	B	0.0000
305	A	B	0.0000
306	L	B	0.4861
307	T	B	0.0000
308	K	B	0.0000
309	L	B	0.0000
310	H	B	0.0000
311	Y	B	0.0000
312	L	B	0.0000
313	L	B	-0.1004
314	S	B	-0.5718
315	Q	B	-0.6124
316	S	B	-0.2977
317	L	B	-0.3714
318	S	B	-0.9033
319	P	B	-1.8132
320	N	B	-2.2102
321	E	B	-2.1481
322	I	B	0.0000
323	R	B	-1.6291
324	Q	B	-2.0513
325	L	B	-1.2747
326	M	B	0.0000
327	Q	B	-1.4659
328	Q	B	-1.9686
329	N	B	-1.8866
330	L	B	-0.5959
331	R	B	0.0000
332	G	B	0.0000
333	E	B	0.0000
334	L	B	0.0000
335	T	B	-1.3540
336	D	B	-2.3618
337	T	B	-0.9352