Project name: 93bed06b80b8da2 [mutate: QV155A]

Chain sequence(s)	A: VYTHDTGLDYITYSDYELDPANPLAGGAAWIEGAFVPPSEARISIFDQGFYTSDATYTTFHVWNGNAFRLGDHIERLFSNAESIRLIPPLTQDEVKEIALELVAKTELREAMVTVTITRGYSSTPFERDITKHRPQVYMSAPYQWIVPFDRIRDGVHLMVAQSVRRTPRSSIDPQVKNFQWGDLIRAIQETHDRGFELPLLLDCDNLLAEGPGFNVVVIKDGVVRSPGRAALPGITRKTVLEIAESLGHEAILADITPAELYDADEVLGCSTGGGVWPFVSVDGNSISDGVPGPVTQSIIRRYWELNVEPSSLLTPVQY; B: PEIVYTHDTGLDYITYSDYELDPANPLAGGAAWIEGAFVPPSEARISIFDQGFYTSDATYTTFHVWNGNAFRLGDHIERLFSNAESIRLIPPLTQDEVKEIALELVAKTELREAMVTVTITRGYSSTPFERDITKHRPQVYMSAPYQWIVPFDRIRDGVHLMVAQSVRRTPRSSIDPQVKNFQWGDLIRAIQETHDRGFELPLLLDCDNLLAEGPGFNVVVIKDGVVRSPGRAALPGITRKTVLEIAESLGHEAILADITPAELYDADEVLGCSTGGGVWPFVSVDGNSISDGVPGPVTQSIIRRYWELNVEPSSLLTPVQY
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	QV155A
Energy difference between WT (input) and mutated protein (by FoldX)	0.306143 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 all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:03:13)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:26)

• Minimal score value: -3.4223
• Maximal score value: 2.0988
• Average score: -0.6236
• Total score value: -399.7518

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
11	V	A	1.9210
12	Y	A	0.7278
13	T	A	-0.3964
14	H	A	-1.0679
15	D	A	-2.3166
16	T	A	-1.9567
17	G	A	-1.9364
18	L	A	-1.8008
19	D	A	-2.0429
20	Y	A	-1.1921
21	I	A	0.0000
22	T	A	-0.9409
23	Y	A	-0.9614
24	S	A	-1.3771
25	D	A	-2.2007
26	Y	A	-1.7782
27	E	A	-2.3845
28	L	A	-1.4696
29	D	A	-2.1422
30	P	A	-1.2801
31	A	A	-0.7383
32	N	A	-1.0731
33	P	A	-0.8092
34	L	A	0.0000
35	A	A	-1.0781
36	G	A	-0.5270
37	G	A	-0.3902
38	A	A	0.0000
39	A	A	0.0000
40	W	A	-0.3764
41	I	A	0.0000
42	E	A	-1.9840
43	G	A	-1.1617
44	A	A	-0.4839
45	F	A	-0.2241
46	V	A	0.0000
47	P	A	-0.7733
48	P	A	-0.6725
49	S	A	-0.9743
50	E	A	-1.7009
51	A	A	0.0000
52	R	A	-1.3075
53	I	A	0.0000
54	S	A	-0.3477
55	I	A	0.0000
56	F	A	0.8558
57	D	A	0.0000
58	Q	A	0.0000
59	G	A	0.0000
60	F	A	0.0000
61	Y	A	0.4622
62	T	A	0.0000
63	S	A	0.0000
64	D	A	0.0000
65	A	A	0.0000
66	T	A	0.0000
67	Y	A	0.0000
68	T	A	0.0000
69	T	A	-0.0559
70	F	A	0.0000
71	H	A	0.0000
72	V	A	0.0000
73	W	A	0.0000
74	N	A	-0.9822
75	G	A	0.0000
76	N	A	-0.5680
77	A	A	0.0000
78	F	A	0.0000
79	R	A	-0.4070
80	L	A	0.0000
81	G	A	-1.7528
82	D	A	-1.6866
83	H	A	0.0000
84	I	A	0.0000
85	E	A	-2.7022
86	R	A	-2.0444
87	L	A	0.0000
88	F	A	0.0000
89	S	A	-1.4622
90	N	A	0.0000
91	A	A	0.0000
92	E	A	-1.9643
93	S	A	-1.2644
94	I	A	-1.0222
95	R	A	-1.8701
96	L	A	0.0000
97	I	A	0.7385
98	P	A	0.0000
99	P	A	-0.2618
100	L	A	-0.5143
101	T	A	-1.2594
102	Q	A	-2.9560
103	D	A	-3.3861
104	E	A	-2.8466
105	V	A	0.0000
106	K	A	-2.6200
107	E	A	-3.2403
108	I	A	-1.6629
109	A	A	0.0000
110	L	A	0.0000
111	E	A	-1.5780
112	L	A	0.0000
113	V	A	0.0000
114	A	A	-0.6516
115	K	A	-1.0173
116	T	A	0.0000
117	E	A	-1.1590
118	L	A	0.0000
119	R	A	-1.0064
120	E	A	0.0000
121	A	A	0.0000
122	M	A	0.4423
123	V	A	0.0000
124	T	A	-0.0016
125	V	A	0.0000
126	T	A	0.0000
127	I	A	0.0000
128	T	A	0.0000
129	R	A	-0.4602
130	G	A	0.0000
131	Y	A	0.4514
132	S	A	-0.7901
133	S	A	-0.7240
134	T	A	-0.3218
135	P	A	-0.1553
136	F	A	-0.4705
137	E	A	-1.2777
138	R	A	-1.3712
139	D	A	-0.9009
140	I	A	0.4797
141	T	A	-0.6452
142	K	A	-2.0648
143	H	A	-1.4591
144	R	A	-1.9024
145	P	A	-0.8033
146	Q	A	-0.7794
147	V	A	0.0000
148	Y	A	0.0000
149	M	A	0.0000
150	S	A	0.1273
151	A	A	-0.2220
153	P	A	0.7348
154	Y	A	0.0000
155	V	A	2.0988	mutated: QV155A
156	W	A	1.2078
157	I	A	0.8666
158	V	A	0.0000
159	P	A	-0.8863
160	F	A	-1.8212
161	D	A	-2.9430
162	R	A	-2.4289
163	I	A	0.0000
164	R	A	-3.0552
165	D	A	-2.0447
166	G	A	0.0000
167	V	A	0.0000
168	H	A	-0.7200
169	L	A	0.0000
170	M	A	0.0000
171	V	A	0.0000
172	A	A	0.0000
173	Q	A	-1.4314
174	S	A	-1.0347
175	V	A	0.0000
176	R	A	-1.4994
177	R	A	0.0000
178	T	A	0.0000
179	P	A	0.0000
180	R	A	-1.8201
181	S	A	-0.9159
182	S	A	0.0000
183	I	A	0.0000
184	D	A	-1.0108
185	P	A	0.0000
186	Q	A	-0.9374
187	V	A	-0.5663
188	K	A	-0.6085
189	N	A	-0.2764
190	F	A	0.0000
191	Q	A	0.0000
192	W	A	0.1116
193	G	A	-0.0697
194	D	A	0.0000
195	L	A	0.0000
196	I	A	-0.0101
197	R	A	-0.6767
198	A	A	0.0000
199	I	A	0.0000
200	Q	A	-1.4742
201	E	A	0.0000
202	T	A	0.0000
203	H	A	-2.4290
204	D	A	-3.0308
205	R	A	-2.8067
206	G	A	-1.8979
207	F	A	-1.2706
208	E	A	-0.8007
209	L	A	0.0000
210	P	A	0.0000
211	L	A	0.0000
212	L	A	0.0000
213	L	A	0.0000
214	D	A	0.0000
215	C	A	-1.1340
216	D	A	-2.2070
217	N	A	-2.1287
218	L	A	-1.4583
219	L	A	0.0000
220	A	A	0.0000
221	E	A	0.0000
222	G	A	0.0000
223	P	A	0.0000
224	G	A	-0.0930
225	F	A	0.0000
226	N	A	0.0000
227	V	A	0.0000
228	V	A	0.0000
229	V	A	0.0000
230	I	A	0.0000
231	K	A	-2.0458
232	D	A	-2.3862
233	G	A	-1.6296
234	V	A	-1.3189
235	V	A	0.0000
236	R	A	-0.1236
237	S	A	0.0000
238	P	A	0.0000
239	G	A	-1.1328
240	R	A	-2.2007
241	A	A	0.0000
242	A	A	0.0000
243	L	A	-0.3806
244	P	A	-0.6249
245	G	A	-0.3941
246	I	A	-0.4527
247	T	A	0.0000
248	R	A	-0.5549
249	K	A	-0.8424
250	T	A	0.0000
251	V	A	0.0000
252	L	A	0.0000
253	E	A	-1.6378
254	I	A	0.0000
255	A	A	0.0000
256	E	A	-2.5514
257	S	A	-1.4671
258	L	A	-0.8041
259	G	A	-1.3368
260	H	A	-1.9248
261	E	A	-2.4325
262	A	A	-0.9957
263	I	A	0.4395
264	L	A	0.4159
265	A	A	-0.4215
266	D	A	-1.5640
267	I	A	0.0000
268	T	A	-0.8048
269	P	A	-0.5125
270	A	A	-0.5201
271	E	A	-1.2529
272	L	A	0.0000
273	Y	A	-1.0393
274	D	A	-2.1525
275	A	A	0.0000
276	D	A	-1.9937
277	E	A	0.0000
278	V	A	0.0000
279	L	A	0.0000
280	G	A	0.0000
281	C	A	0.0000
282	S	A	-0.0187
283	T	A	0.2473
284	G	A	0.6048
285	G	A	0.0000
286	G	A	0.0000
287	V	A	0.0000
288	W	A	0.0000
289	P	A	0.0000
290	F	A	0.0000
291	V	A	0.0237
292	S	A	0.0000
293	V	A	0.0000
294	D	A	-1.1096
295	G	A	-1.1164
296	N	A	-1.3958
297	S	A	-1.1911
298	I	A	0.0000
299	S	A	-1.3763
300	D	A	-1.5087
301	G	A	-0.4321
302	V	A	0.5976
303	P	A	-0.3256
304	G	A	-0.4074
305	P	A	-0.4334
306	V	A	-0.4038
307	T	A	0.0000
308	Q	A	-1.6595
309	S	A	-1.0590
310	I	A	0.0000
311	I	A	0.0000
312	R	A	-2.0023
313	R	A	-1.8568
314	Y	A	0.0000
315	W	A	0.0000
316	E	A	-1.8132
317	L	A	-1.0282
318	N	A	0.0000
319	V	A	-0.3966
320	E	A	-1.8090
321	P	A	-1.0304
322	S	A	-0.5064
323	S	A	-0.3771
324	L	A	-0.1494
325	L	A	-0.2488
326	T	A	-0.3968
327	P	A	-0.5055
328	V	A	0.0000
329	Q	A	-0.9116
330	Y	A	0.4121
8	P	B	-0.6337
9	E	B	-0.8230
10	I	B	1.3280
11	V	B	1.4822
12	Y	B	0.2475
13	T	B	-0.5000
14	H	B	-1.4483
15	D	B	-2.2146
16	T	B	-1.8394
17	G	B	-2.0235
18	L	B	0.0000
19	D	B	-1.9786
20	Y	B	-1.3040
21	I	B	0.0000
22	T	B	-1.0030
23	Y	B	-0.9659
24	S	B	-1.3423
25	D	B	-2.1643
26	Y	B	-1.7587
27	E	B	-2.4608
28	L	B	-1.3811
29	D	B	-2.0546
30	P	B	-1.2454
31	A	B	-0.7058
32	N	B	-1.0045
33	P	B	-0.7248
34	L	B	0.0000
35	A	B	-0.7585
36	G	B	0.0000
37	G	B	0.0088
38	A	B	0.0000
39	A	B	0.0000
40	W	B	-0.2722
41	I	B	0.0000
42	E	B	-1.0811
43	G	B	-0.7324
44	A	B	-0.1534
45	F	B	-0.0235
46	V	B	-0.3709
47	P	B	-0.7918
48	P	B	-0.8213
49	S	B	-1.2698
50	E	B	-2.0900
51	A	B	0.0000
52	R	B	-1.3630
53	I	B	0.0000
54	S	B	-0.2805
55	I	B	0.0000
56	F	B	0.9072
57	D	B	0.0000
58	Q	B	0.0000
59	G	B	0.0000
60	F	B	0.0000
61	Y	B	0.5964
62	T	B	0.0000
63	S	B	0.0000
64	D	B	0.0000
65	A	B	0.0000
66	T	B	0.0000
67	Y	B	0.0000
68	T	B	0.0000
69	T	B	-0.0755
70	F	B	0.0000
71	H	B	0.0000
72	V	B	0.0000
73	W	B	0.0000
74	N	B	-0.8131
75	G	B	0.0000
76	N	B	-0.7369
77	A	B	0.0000
78	F	B	0.0000
79	R	B	0.0000
80	L	B	0.0000
81	G	B	-1.4477
82	D	B	-1.3439
83	H	B	0.0000
84	I	B	0.0000
85	E	B	-2.4421
86	R	B	-1.7424
87	L	B	0.0000
88	F	B	0.0000
89	S	B	-1.3217
90	N	B	0.0000
91	A	B	0.0000
92	E	B	-1.7479
93	S	B	-1.0853
94	I	B	-0.7289
95	R	B	-1.0692
96	L	B	0.0000
97	I	B	0.9336
98	P	B	0.0618
99	P	B	-0.2822
100	L	B	-0.5823
101	T	B	-1.2785
102	Q	B	-2.9079
103	D	B	-3.4223
104	E	B	-2.9517
105	V	B	0.0000
106	K	B	-2.6549
107	E	B	-3.3202
108	I	B	-1.7111
109	A	B	0.0000
110	L	B	0.0000
111	E	B	-1.4224
112	L	B	0.0000
113	V	B	0.0000
114	A	B	-0.5447
115	K	B	-0.8352
116	T	B	0.0000
117	E	B	-0.9239
118	L	B	0.0000
119	R	B	-0.9878
120	E	B	0.0000
121	A	B	0.0000
122	M	B	-0.1630
123	V	B	0.0000
124	T	B	0.0109
125	V	B	0.0000
126	T	B	0.0000
127	I	B	0.0000
128	T	B	0.0000
129	R	B	0.0000
130	G	B	0.0000
131	Y	B	0.3862
132	S	B	-0.5872
133	S	B	-0.6464
134	T	B	-0.3121
135	P	B	-0.2011
136	F	B	-0.5038
137	E	B	-1.5153
138	R	B	-2.3844
139	D	B	-1.3109
140	I	B	0.1609
141	T	B	-0.6082
142	K	B	-1.7202
143	H	B	-1.2350
144	R	B	-1.7156
145	P	B	-0.7199
146	Q	B	-0.8142
147	V	B	0.0000
148	Y	B	0.0000
149	M	B	0.0000
150	S	B	0.1509
151	A	B	-0.1693
153	P	B	0.2116
154	Y	B	0.0000
155	Q	B	-1.0298
156	W	B	-0.3100
157	I	B	-0.0800
158	V	B	0.0000
159	P	B	-1.1584
160	F	B	-1.9271
161	D	B	-3.0303
162	R	B	-2.6785
163	I	B	0.0000
164	R	B	-2.9472
165	D	B	-2.7452
166	G	B	0.0000
167	V	B	0.0000
168	H	B	-0.9481
169	L	B	0.0000
170	M	B	0.0000
171	V	B	0.0000
172	A	B	0.0000
173	Q	B	-1.3626
174	S	B	-0.9923
175	V	B	0.0000
176	R	B	-1.0683
177	R	B	0.0000
178	T	B	0.0000
179	P	B	0.0000
180	R	B	-1.9969
181	S	B	-1.2040
182	S	B	0.0000
183	I	B	0.0000
184	D	B	-1.1421
185	P	B	0.0000
186	Q	B	-1.0396
187	V	B	-0.7196
188	K	B	-0.6360
189	N	B	-0.3180
190	F	B	0.0000
191	Q	B	0.0000
192	W	B	0.0751
193	G	B	-0.0871
194	D	B	0.0000
195	L	B	0.0000
196	I	B	-0.0154
197	R	B	-0.7319
198	A	B	0.0000
199	I	B	0.0000
200	Q	B	-1.4917
201	E	B	0.0000
202	T	B	0.0000
203	H	B	-2.4068
204	D	B	-3.0167
205	R	B	-3.1465
206	G	B	-2.0055
207	F	B	-1.3370
208	E	B	-0.9377
209	L	B	0.0000
210	P	B	0.0000
211	L	B	0.0000
212	L	B	0.0000
213	L	B	0.0000
214	D	B	0.0000
215	C	B	-0.7327
216	D	B	-1.9251
217	N	B	-1.7739
218	L	B	-1.4537
219	L	B	0.0000
220	A	B	0.0000
221	E	B	0.0000
222	G	B	0.0000
223	P	B	0.0000
224	G	B	-0.2382
225	F	B	0.0000
226	N	B	0.0000
227	V	B	0.0000
228	V	B	0.0000
229	V	B	0.0000
230	I	B	0.0000
231	K	B	-2.3270
232	D	B	-2.4980
233	G	B	-1.7609
234	V	B	-1.5480
235	V	B	0.0000
236	R	B	-0.3431
237	S	B	0.0000
238	P	B	0.0000
239	G	B	-1.0840
240	R	B	-2.3177
241	A	B	-1.6006
242	A	B	0.0000
243	L	B	-0.5664
244	P	B	-0.6476
245	G	B	-0.5233
246	I	B	0.0000
247	T	B	0.0000
248	R	B	-0.6557
249	K	B	-0.9749
250	T	B	0.0000
251	V	B	0.0000
252	L	B	0.0000
253	E	B	-2.3576
254	I	B	0.0000
255	A	B	0.0000
256	E	B	-2.8958
257	S	B	-1.7728
258	L	B	-1.1336
259	G	B	-1.4953
260	H	B	-2.0959
261	E	B	-2.6138
262	A	B	-1.2907
263	I	B	0.3481
264	L	B	0.4299
265	A	B	-0.4166
266	D	B	-1.4962
267	I	B	0.0000
268	T	B	-1.2009
269	P	B	-0.7575
270	A	B	-1.0134
271	E	B	-1.9606
272	L	B	0.0000
273	Y	B	-1.3481
274	D	B	-2.4973
275	A	B	0.0000
276	D	B	-2.3343
277	E	B	0.0000
278	V	B	0.0000
279	L	B	0.0000
280	G	B	0.0000
281	C	B	0.0000
282	S	B	-0.1102
283	T	B	0.0000
284	G	B	-0.2971
285	G	B	0.0000
286	G	B	0.0000
287	V	B	0.0000
288	W	B	0.0000
289	P	B	0.0000
290	F	B	0.0000
291	V	B	-0.3599
292	S	B	-0.6119
293	V	B	0.0000
294	D	B	-1.3636
295	G	B	-1.1925
296	N	B	-1.5156
297	S	B	-1.2975
298	I	B	0.0000
299	S	B	-1.4753
300	D	B	-1.5595
301	G	B	-0.6160
302	V	B	0.5885
303	P	B	-0.3524
304	G	B	-0.3777
305	P	B	-0.3305
306	V	B	-0.3408
307	T	B	0.0000
308	Q	B	-1.5093
309	S	B	-1.0349
310	I	B	0.0000
311	I	B	0.0000
312	R	B	-2.2549
313	R	B	-2.0909
314	Y	B	0.0000
315	W	B	0.0000
316	E	B	-2.1167
317	L	B	-1.0873
318	N	B	0.0000
319	V	B	-0.4480
320	E	B	-1.8966
321	P	B	-1.0846
322	S	B	-0.5125
323	S	B	-0.3479
324	L	B	-0.0715
325	L	B	-0.1302
326	T	B	-0.4300
327	P	B	-0.5777
328	V	B	0.0000
329	Q	B	-1.2245
330	Y	B	0.3186