Project name: 7c7a220a490a2 [mutate: RY146A, RY146B]

Chain sequence(s)	A: HHHHHHSSGAFSADTPEIVYTHDTGLDYITYSDYELDPANPLAGGAAWIEGAFVPPSEARISIFDQGFYTSDATYTTFHVWNGNAFRLGDHIERLFSNAESIRLIPPLTQDEVKEIALELVAKTELREAMVTVTITRGYSSTPFERDITKHRPQVYMSACPYQWIVPFDRIRDGVHLMVAQSVRRTPRSSIDPQVKNFQWGDLIRAIQETHDRGFELPLLLDCDNLLAEGPGFNVVVIKDGVVRSPGRAALPGITRKTVLEIAESLGHEAILADITPAELYDADEVLGCSTGGGVWPFVSVDGNSISDGVPGPVTQSIIRRYWELNVEPSSLLTPVQY; B: HHHHHHSSGAFSADTPEIVYTHDTGLDYITYSDYELDPANPLAGGAAWIEGAFVPPSEARISIFDQGFYTSDATYTTFHVWNGNAFRLGDHIERLFSNAESIRLIPPLTQDEVKEIALELVAKTELREAMVTVTITRGYSSTPFERDITKHRPQVYMSACPYQWIVPFDRIRDGVHLMVAQSVRRTPRSSIDPQVKNFQWGDLIRAIQETHDRGFELPLLLDCDNLLAEGPGFNVVVIKDGVVRSPGRAALPGITRKTVLEIAESLGHEAILADITPAELYDADEVLGCSTGGGVWPFVSVDGNSISDGVPGPVTQSIIRRYWELNVEPSSLLTPVQY
Selected Chain(s)	A,B
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	No
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	RY146B,RY146A
Energy difference between WT (input) and mutated protein (by FoldX)	0.47656 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)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:07:12)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:07:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:49)

• Minimal score value: -3.5123
• Maximal score value: 1.5664
• Average score: -0.6526
• Total score value: -441.1849

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
1	H	A	-1.8794
2	H	A	-2.4053
3	H	A	-2.5889
4	H	A	-2.5794
5	H	A	-2.2063
6	H	A	-1.6494
7	S	A	-1.1003
8	S	A	-0.7093
9	G	A	-0.5659
10	A	A	-0.1673
11	F	A	-0.0586
12	S	A	-0.6011
13	A	A	-0.8882
14	D	A	-2.0871
15	T	A	-1.3943
16	P	A	-1.2043
17	E	A	-1.4511
18	I	A	0.4637
19	V	A	1.4355
20	Y	A	0.2598
21	T	A	-0.5803
22	H	A	-1.5705
23	D	A	-2.5329
24	T	A	0.0000
25	G	A	-1.9578
26	L	A	-1.6854
27	D	A	-2.0026
28	Y	A	-1.0215
29	I	A	0.0000
30	T	A	-0.9769
31	Y	A	-0.9971
32	S	A	-1.3438
33	D	A	-2.1525
34	Y	A	-1.7401
35	E	A	-2.4129
36	L	A	-1.2771
37	D	A	-2.0229
38	P	A	-1.2305
39	A	A	-0.7008
40	N	A	-1.0185
41	P	A	-0.6984
42	L	A	0.0000
43	A	A	-0.9126
44	G	A	0.0000
45	G	A	0.0000
46	A	A	0.0000
47	A	A	0.0000
48	W	A	-0.1484
49	I	A	0.0000
50	E	A	-1.1217
51	G	A	-0.7689
52	A	A	-0.1986
53	F	A	-0.1230
54	V	A	-0.3755
55	P	A	-0.7267
56	P	A	-0.7211
57	S	A	-1.4626
58	E	A	-2.0741
59	A	A	0.0000
60	R	A	-1.5601
61	I	A	0.0000
62	S	A	0.0000
63	I	A	0.0000
64	F	A	0.0000
65	D	A	0.0000
66	Q	A	-0.0072
67	G	A	0.0000
68	F	A	0.0000
69	Y	A	0.1307
70	T	A	0.0235
71	S	A	0.0000
72	D	A	0.0000
73	A	A	0.0000
74	T	A	0.0000
75	Y	A	0.0038
76	T	A	0.0000
77	T	A	-0.0498
78	F	A	0.0000
79	H	A	0.0000
80	V	A	0.0000
81	W	A	0.0000
82	N	A	-0.7473
83	G	A	0.0000
84	N	A	-0.5965
85	A	A	0.0000
86	F	A	0.0000
87	R	A	-0.3873
88	L	A	0.0000
89	G	A	-1.5117
90	D	A	-1.3790
91	H	A	0.0000
92	I	A	0.0000
93	E	A	-2.5106
94	R	A	-1.5461
95	L	A	0.0000
96	F	A	0.0000
97	S	A	-1.3086
98	N	A	0.0000
99	A	A	0.0000
100	E	A	-2.0218
101	S	A	-1.3472
102	I	A	-1.1529
103	R	A	-2.0409
104	L	A	0.0000
105	I	A	0.8698
106	P	A	0.0000
107	P	A	0.0092
108	L	A	-0.4762
109	T	A	-1.2971
110	Q	A	-2.6076
111	D	A	-3.4381
112	E	A	-2.9135
113	V	A	0.0000
114	K	A	-2.7194
115	E	A	-3.2086
116	I	A	-1.6501
117	A	A	0.0000
118	L	A	0.0000
119	E	A	-1.7774
120	L	A	0.0000
121	V	A	0.0000
122	A	A	-0.7681
123	K	A	-1.0899
124	T	A	0.0000
125	E	A	-0.8582
126	L	A	0.0000
127	R	A	-0.8089
128	E	A	0.0000
129	A	A	0.0000
130	M	A	0.0000
131	V	A	0.0000
132	T	A	0.0135
133	V	A	0.0000
134	T	A	0.0000
135	I	A	0.0000
136	T	A	0.0000
137	R	A	-0.5044
138	G	A	0.0000
139	Y	A	-0.5753
140	S	A	0.0000
141	S	A	-1.0240
142	T	A	-0.7220
143	P	A	0.0049
144	F	A	0.1220
145	E	A	-0.3601
146	Y	A	0.6524	mutated: RY146A
147	D	A	-0.4076
148	I	A	-0.4561
149	T	A	-1.0896
150	K	A	-1.9946
151	H	A	-1.3800
152	R	A	-1.0194
153	P	A	-0.3870
154	Q	A	-0.3692
155	V	A	0.0000
156	Y	A	0.0000
157	M	A	0.0000
158	S	A	0.0000
159	A	A	0.0000
160	C	A	0.0000
161	P	A	0.3160
162	Y	A	0.0000
163	Q	A	0.0336
164	W	A	0.3818
165	I	A	0.4769
166	V	A	0.0000
167	P	A	-0.9554
168	F	A	-1.9623
169	D	A	-3.0409
170	R	A	-2.7871
171	I	A	0.0000
172	R	A	-3.0442
173	D	A	-2.9065
174	G	A	0.0000
175	V	A	0.0000
176	H	A	-0.9413
177	L	A	0.0000
178	M	A	0.0000
179	V	A	0.0000
180	A	A	0.0000
181	Q	A	-1.3881
182	S	A	-1.0055
183	V	A	0.0000
184	R	A	-1.3347
185	R	A	-0.5844
186	T	A	0.0000
187	P	A	-0.9027
188	R	A	-1.7332
189	S	A	-1.0384
190	S	A	0.0000
191	I	A	0.0000
192	D	A	-1.0345
193	P	A	0.0000
194	Q	A	-1.0876
195	V	A	0.0000
196	K	A	-0.5283
197	N	A	-0.3083
198	F	A	0.0000
199	Q	A	0.0000
200	W	A	0.0000
201	G	A	-0.2495
202	D	A	0.0000
203	L	A	0.0000
204	I	A	0.0000
205	R	A	-0.8162
206	A	A	0.0000
207	I	A	-0.4977
208	Q	A	-1.4658
209	E	A	0.0000
210	T	A	0.0000
211	H	A	-2.4097
212	D	A	-3.1438
213	R	A	-3.2149
214	G	A	-2.1125
215	F	A	-1.2289
216	E	A	-0.8841
217	L	A	0.0000
218	P	A	0.0000
219	L	A	0.0000
220	L	A	0.0000
221	L	A	0.0000
222	D	A	-1.2757
223	C	A	-0.8330
224	D	A	-2.0125
225	N	A	-1.7942
226	L	A	-1.2689
227	L	A	0.0000
228	A	A	0.0000
229	E	A	0.0000
230	G	A	0.0000
231	P	A	0.0000
232	G	A	-0.1319
233	F	A	0.0000
234	N	A	0.0000
235	V	A	0.0000
236	V	A	0.0000
237	V	A	0.0000
238	I	A	0.0000
239	K	A	-2.0582
240	D	A	-2.1968
241	G	A	-1.6562
242	V	A	-1.3100
243	V	A	0.0000
244	R	A	0.1184
245	S	A	0.0000
246	P	A	0.0000
247	G	A	-0.8515
248	R	A	-2.2274
249	A	A	-1.5973
250	A	A	0.0000
251	L	A	0.0000
252	P	A	-0.6965
253	G	A	-0.5806
254	I	A	0.0000
255	T	A	0.0000
256	R	A	0.0000
257	K	A	-1.2567
258	T	A	0.0000
259	V	A	0.0000
260	L	A	-1.3984
261	E	A	-2.6837
262	I	A	0.0000
263	A	A	0.0000
264	E	A	-2.8801
265	S	A	-1.7317
266	L	A	-0.9570
267	G	A	-1.3761
268	H	A	-1.8304
269	E	A	-2.3232
270	A	A	-1.0392
271	I	A	0.8453
272	L	A	1.0750
273	A	A	-0.0859
274	D	A	-1.2612
275	I	A	0.0000
276	T	A	-0.7317
277	P	A	-0.4867
278	A	A	-0.5329
279	E	A	-1.1966
280	L	A	0.0000
281	Y	A	-1.1074
282	D	A	-2.2023
283	A	A	0.0000
284	D	A	-1.9497
285	E	A	0.0000
286	V	A	0.0000
287	L	A	0.0000
288	G	A	0.0000
289	C	A	0.0000
290	S	A	-0.0329
291	T	A	-0.0572
292	G	A	-0.0234
293	G	A	0.0000
294	G	A	0.0000
295	V	A	0.0000
296	W	A	0.0000
297	P	A	0.0000
298	F	A	0.0000
299	V	A	0.0000
300	S	A	-0.8781
301	V	A	0.0000
302	D	A	-1.2920
303	G	A	-1.1786
304	N	A	-1.5842
305	S	A	-1.3284
306	I	A	0.0000
307	S	A	-1.4016
308	D	A	-1.5526
309	G	A	-0.6151
310	V	A	0.3213
311	P	A	-0.5049
312	G	A	-0.4742
313	P	A	-0.4418
314	V	A	-0.4735
315	T	A	0.0000
316	Q	A	-1.4807
317	S	A	-1.0961
318	I	A	0.0000
319	I	A	0.0000
320	R	A	-2.0292
321	R	A	-1.6533
322	Y	A	0.0000
323	W	A	0.0000
324	E	A	-1.3133
325	L	A	-0.6424
326	N	A	0.0000
327	V	A	0.1617
328	E	A	-0.9927
329	P	A	-0.6318
330	S	A	-0.3339
331	S	A	-0.3266
332	L	A	-0.0660
333	L	A	-0.0627
334	T	A	-0.4333
335	P	A	-0.5015
336	V	A	0.0000
337	Q	A	-1.2921
338	Y	A	0.2204
1	H	B	-1.9374
2	H	B	-2.3908
3	H	B	-2.7487
4	H	B	-2.7308
5	H	B	-2.5184
6	H	B	-2.1556
7	S	B	-1.3580
8	S	B	-0.9083
9	G	B	-0.6182
10	A	B	-0.2316
11	F	B	-0.1915
12	S	B	-0.5999
13	A	B	-0.9326
14	D	B	-2.1238
15	T	B	-1.4484
16	P	B	-1.2481
17	E	B	-1.4105
18	I	B	0.6392
19	V	B	1.5664
20	Y	B	0.4031
21	T	B	-0.5490
22	H	B	-1.1645
23	D	B	-2.3419
24	T	B	0.0000
25	G	B	-1.8731
26	L	B	-1.7260
27	D	B	-2.0347
28	Y	B	-1.3144
29	I	B	0.0000
30	T	B	-1.0019
31	Y	B	-1.0674
32	S	B	-1.4882
33	D	B	-2.2360
34	Y	B	-1.7236
35	E	B	-2.3865
36	L	B	-1.3875
37	D	B	-1.9242
38	P	B	-1.1767
39	A	B	-0.6655
40	N	B	-0.9758
41	P	B	-0.6754
42	L	B	0.0000
43	A	B	-0.8482
44	G	B	0.0000
45	G	B	0.0000
46	A	B	0.0000
47	A	B	0.0000
48	W	B	0.0000
49	I	B	0.0000
50	E	B	-0.4411
51	G	B	-0.3750
52	A	B	0.0928
53	F	B	0.0210
54	V	B	-0.3694
55	P	B	-0.7502
56	P	B	-0.7478
57	S	B	-1.1892
58	E	B	-2.0870
59	A	B	0.0000
60	R	B	-1.6500
61	I	B	0.0000
62	S	B	-0.8455
63	I	B	0.0000
64	F	B	0.0000
65	D	B	0.0000
66	Q	B	0.0362
67	G	B	0.0000
68	F	B	0.0000
69	Y	B	0.1588
70	T	B	0.0222
71	S	B	0.0000
72	D	B	0.0000
73	A	B	0.0000
74	T	B	0.0000
75	Y	B	0.0000
76	T	B	0.0000
77	T	B	-0.0468
78	F	B	0.0000
79	H	B	0.0000
80	V	B	0.0000
81	W	B	0.0000
82	N	B	-1.4571
83	G	B	0.0000
84	N	B	-0.6537
85	A	B	0.0000
86	F	B	0.0000
87	R	B	-0.4583
88	L	B	0.0000
89	G	B	-1.8433
90	D	B	-2.0540
91	H	B	0.0000
92	I	B	0.0000
93	E	B	-2.8183
94	R	B	-2.3215
95	L	B	0.0000
96	F	B	0.0000
97	S	B	-1.5871
98	N	B	0.0000
99	A	B	0.0000
100	E	B	-2.0695
101	S	B	-1.3499
102	I	B	-1.1294
103	R	B	-2.0033
104	L	B	0.0000
105	I	B	0.8661
106	P	B	0.0000
107	P	B	0.0165
108	L	B	-0.2789
109	T	B	-0.8745
110	Q	B	-2.4193
111	D	B	-2.9472
112	E	B	-2.2534
113	V	B	0.0000
114	K	B	-2.4044
115	E	B	-3.1329
116	I	B	0.0000
117	A	B	0.0000
118	L	B	0.0000
119	E	B	-1.6379
120	L	B	0.0000
121	V	B	0.0000
122	A	B	-0.6742
123	K	B	-0.9834
124	T	B	0.0000
125	E	B	-0.9744
126	L	B	0.0000
127	R	B	-1.1096
128	E	B	0.0000
129	A	B	0.0000
130	M	B	0.0000
131	V	B	0.0000
132	T	B	-0.0013
133	V	B	0.0000
134	T	B	0.0000
135	I	B	0.0000
136	T	B	0.0000
137	R	B	0.0000
138	G	B	0.0000
139	Y	B	0.0000
140	S	B	0.0000
141	S	B	-1.0268
142	T	B	-0.7583
143	P	B	0.0000
144	F	B	0.1709
145	E	B	-0.3726
146	Y	B	0.6624	mutated: RY146B
147	D	B	-0.3126
148	I	B	0.0000
149	T	B	-1.3628
150	K	B	-2.0387
151	H	B	-1.4739
152	R	B	-1.1521
153	P	B	-0.2798
154	Q	B	0.0000
155	V	B	0.0000
156	Y	B	0.0000
157	M	B	0.0000
158	S	B	0.0000
159	A	B	0.0000
160	C	B	0.1546
161	P	B	0.0000
162	Y	B	0.0000
163	Q	B	0.0267
164	W	B	0.4424
165	I	B	0.5449
166	V	B	0.0000
167	P	B	-1.0592
168	F	B	-2.0558
169	D	B	-3.4524
170	R	B	-3.3385
171	I	B	0.0000
172	R	B	-3.5123
173	D	B	-3.1707
174	G	B	0.0000
175	V	B	0.0000
176	H	B	-1.1314
177	L	B	0.0000
178	M	B	0.0000
179	V	B	0.0000
180	A	B	0.0000
181	Q	B	-1.5201
182	S	B	-1.0255
183	V	B	0.0000
184	R	B	-1.0931
185	R	B	0.0000
186	T	B	0.0000
187	P	B	-1.3507
188	R	B	-2.3688
189	S	B	-1.3672
190	S	B	0.0000
191	I	B	0.0000
192	D	B	-1.3706
193	P	B	0.0000
194	Q	B	-1.3718
195	V	B	0.0000
196	K	B	-0.6591
197	N	B	-0.3244
198	F	B	0.0000
199	Q	B	0.0000
200	W	B	0.0125
201	G	B	-0.1362
202	D	B	0.0000
203	L	B	0.0000
204	I	B	0.0000
205	R	B	-0.7641
206	A	B	0.0000
207	I	B	-0.4747
208	Q	B	-1.3371
209	E	B	-1.6607
210	T	B	0.0000
211	H	B	-2.1617
212	D	B	-2.7447
213	R	B	-2.2711
214	G	B	-1.7402
215	F	B	-1.0049
216	E	B	-0.6646
217	L	B	0.0000
218	P	B	0.0000
219	L	B	0.0000
220	L	B	0.0000
221	L	B	0.0000
222	D	B	0.0000
223	C	B	-0.7638
224	D	B	-2.0455
225	N	B	-1.8019
226	L	B	-1.3213
227	L	B	0.0000
228	A	B	0.0000
229	E	B	0.0000
230	G	B	0.0000
231	P	B	0.0251
232	G	B	-0.1597
233	F	B	0.0000
234	N	B	0.0000
235	V	B	0.0000
236	V	B	0.0000
237	V	B	0.0000
238	I	B	0.0000
239	K	B	-2.0537
240	D	B	-2.2329
241	G	B	-1.6378
242	V	B	-1.3203
243	V	B	0.0000
244	R	B	-0.0423
245	S	B	0.0000
246	P	B	0.0000
247	G	B	-0.8971
248	R	B	-2.2902
249	A	B	0.0000
250	A	B	0.0000
251	L	B	-0.5952
252	P	B	-0.7295
253	G	B	-0.6223
254	I	B	-0.6141
255	T	B	0.0000
256	R	B	0.0000
257	K	B	-1.4993
258	T	B	0.0000
259	V	B	0.0000
260	L	B	0.0000
261	E	B	-2.8612
262	I	B	0.0000
263	A	B	0.0000
264	E	B	-3.0195
265	S	B	-1.7780
266	L	B	-1.1813
267	G	B	-1.4479
268	H	B	-2.0937
269	E	B	-2.4425
270	A	B	-1.3819
271	I	B	0.3304
272	L	B	0.8036
273	A	B	-0.1761
274	D	B	-1.3913
275	I	B	0.0000
276	T	B	-0.7179
277	P	B	-0.4549
278	A	B	-0.4829
279	E	B	-1.1239
280	L	B	0.0000
281	Y	B	-0.9831
282	D	B	-2.1847
283	A	B	0.0000
284	D	B	-2.2161
285	E	B	0.0000
286	V	B	0.0000
287	L	B	0.0000
288	G	B	0.0000
289	C	B	0.0000
290	S	B	-0.0075
291	T	B	-0.0293
292	G	B	0.0052
293	G	B	0.0000
294	G	B	0.0000
295	V	B	0.0000
296	W	B	0.0000
297	P	B	0.0000
298	F	B	0.0000
299	V	B	0.0000
300	S	B	0.0000
301	V	B	0.0000
302	D	B	-1.0877
303	G	B	-1.1536
304	N	B	-1.5733
305	S	B	-1.3685
306	I	B	0.0000
307	S	B	-1.4836
308	D	B	-1.5943
309	G	B	-0.7268
310	V	B	0.2603
311	P	B	-0.6093
312	G	B	-0.5296
313	P	B	-0.4434
314	V	B	-0.5343
315	T	B	0.0000
316	Q	B	-1.7443
317	S	B	-1.2460
318	I	B	0.0000
319	I	B	0.0000
320	R	B	-2.3046
321	R	B	-2.0082
322	Y	B	0.0000
323	W	B	0.0000
324	E	B	-1.7848
325	L	B	-0.8799
326	N	B	0.0000
327	V	B	-0.1916
328	E	B	-1.5220
329	P	B	-0.9119
330	S	B	-0.4676
331	S	B	-0.4049
332	L	B	-0.1152
333	L	B	-0.0982
334	T	B	-0.4288
335	P	B	-0.6432
336	V	B	0.0000
337	Q	B	-1.2712
338	Y	B	0.2866