Project name: kiana project [mutate: TH70A, TH70B]

Chain sequence(s)	A: HHHHHHSSGAFSADTPEIVYTHDTGLDYITYSDYELDPANPLAGGAAWIEGAFVPPSEARISIFDQGFYTSDATYTTFHVWNGNAFRLGDHIERLFSNAESIRLIPPLTQDEVKEIALELVAKTELREAMVTVTITRGYSSTPFERDITKHRPQVYMSACPYQWIVPFDRIRDGVHLMVAQSVRRTPRSSIDPQVKNFQWGDLIRAIQETHDRGFELPLLLDCDNLLAEGPGFNVVVIKDGVVRSPGRAALPGITRKTVLEIAESLGHEAILADITPAELYDADEVLGCSTGGGVWPFVSVDGNSISDGVPGPVTQSIIRRYWELNVEPSSLLTPVQY; B: HHHHHHSSGAFSADTPEIVYTHDTGLDYITYSDYELDPANPLAGGAAWIEGAFVPPSEARISIFDQGFYTSDATYTTFHVWNGNAFRLGDHIERLFSNAESIRLIPPLTQDEVKEIALELVAKTELREAMVTVTITRGYSSTPFERDITKHRPQVYMSACPYQWIVPFDRIRDGVHLMVAQSVRRTPRSSIDPQVKNFQWGDLIRAIQETHDRGFELPLLLDCDNLLAEGPGFNVVVIKDGVVRSPGRAALPGITRKTVLEIAESLGHEAILADITPAELYDADEVLGCSTGGGVWPFVSVDGNSISDGVPGPVTQSIIRRYWELNVEPSSLLTPVQY
Selected Chain(s)	A,B
Distance of aggregation	5 Å
FoldX usage	Yes
pH calculations	No
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	TH70B,TH70A
Energy difference between WT (input) and mutated protein (by FoldX)	-6.31994 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                                          (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:02:50)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:19)

• Minimal score value: -2.2685
• Maximal score value: 2.0126
• Average score: -0.2932
• Total score value: -198.2351

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	-1.1707
2	H	A	-1.3513
3	H	A	-1.3535
4	H	A	-1.3559
5	H	A	-1.2540
6	H	A	-0.6581
7	S	A	-0.3127
8	S	A	-0.2302
9	G	A	-0.4790
10	A	A	0.0774
11	F	A	0.6660
12	S	A	-0.0804
13	A	A	-0.3524
14	D	A	-1.7909
15	T	A	-0.3809
16	P	A	-0.4864
17	E	A	-1.7624
18	I	A	0.4545
19	V	A	1.8839
20	Y	A	0.4610
21	T	A	-0.1883
22	H	A	-1.3263
23	D	A	-1.9720
24	T	A	0.0000
25	G	A	-0.4304
26	L	A	-0.2068
27	D	A	-1.7079
28	Y	A	-0.0713
29	I	A	0.0000
30	T	A	-0.0424
31	Y	A	0.1356
32	S	A	-0.3333
33	D	A	-1.7556
34	Y	A	-0.4350
35	E	A	-1.7499
36	L	A	-0.4342
37	D	A	-1.4619
38	P	A	-0.5037
39	A	A	-0.0379
40	N	A	-0.3177
41	P	A	-0.3056
42	L	A	0.0000
43	A	A	0.0120
44	G	A	0.0000
45	G	A	0.0000
46	A	A	0.0000
47	A	A	0.0000
48	W	A	0.1686
49	I	A	0.0000
50	E	A	-1.1103
51	G	A	-0.6453
52	A	A	0.0278
53	F	A	0.4767
54	V	A	0.3041
55	P	A	-0.0003
56	P	A	-0.0689
57	S	A	-0.5107
58	E	A	-1.8520
59	A	A	0.0000
60	R	A	-0.5770
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	0.0000
67	G	A	0.0000
68	F	A	0.0000
69	Y	A	0.0000
70	H	A	-0.1346	mutated: TH70A
71	S	A	0.0000
72	D	A	0.0000
73	A	A	0.0000
74	T	A	0.0000
75	Y	A	0.0000
76	T	A	0.0000
77	T	A	-0.0149
78	F	A	0.0000
79	H	A	0.0000
80	V	A	0.0000
81	W	A	0.0000
82	N	A	-0.5142
83	G	A	0.0000
84	N	A	-0.2497
85	A	A	0.0000
86	F	A	0.0000
87	R	A	-0.1859
88	L	A	0.0000
89	G	A	-0.4027
90	D	A	-0.6030
91	H	A	0.0000
92	I	A	0.0000
93	E	A	-1.7338
94	R	A	-0.5504
95	L	A	0.0000
96	F	A	0.0000
97	S	A	-0.1455
98	N	A	0.0000
99	A	A	0.0000
100	E	A	-2.0659
101	S	A	-0.4770
102	I	A	-0.0215
103	R	A	-1.9882
104	L	A	0.0000
105	I	A	2.0126
106	P	A	0.0000
107	P	A	-0.2143
108	L	A	0.1702
109	T	A	-0.1324
110	Q	A	-0.9752
111	D	A	-2.1274
112	E	A	-1.5587
113	V	A	0.0000
114	K	A	-0.7411
115	E	A	-1.8419
116	I	A	-0.1469
117	A	A	0.0000
118	L	A	0.0000
119	E	A	-1.0905
120	L	A	0.0000
121	V	A	0.0000
122	A	A	-0.1025
123	K	A	-0.8312
124	T	A	0.0000
125	E	A	-0.2954
126	L	A	0.0000
127	R	A	-0.5039
128	E	A	0.0000
129	A	A	0.0000
130	M	A	0.0000
131	V	A	0.0000
132	T	A	-0.0096
133	V	A	0.0000
134	T	A	0.0000
135	I	A	0.0000
136	T	A	0.0000
137	R	A	0.0000
138	G	A	0.0000
139	Y	A	0.1408
140	S	A	0.0000
141	S	A	-0.0745
142	T	A	-0.0345
143	P	A	-0.0391
144	F	A	0.0000
145	E	A	-0.9109
146	R	A	-2.0562
147	D	A	-0.8871
148	I	A	0.0926
149	T	A	-0.3379
150	K	A	-1.7302
151	H	A	-0.5520
152	R	A	-0.9425
153	P	A	-0.2307
154	Q	A	-0.1306
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	-0.0247
162	Y	A	0.0000
163	Q	A	-0.1192
164	W	A	0.2215
165	I	A	0.4362
166	V	A	0.0000
167	P	A	-0.1093
168	F	A	-0.1255
169	D	A	-1.7818
170	R	A	-1.1597
171	I	A	0.0000
172	R	A	-1.9256
173	D	A	-2.1473
174	G	A	0.0000
175	V	A	0.0000
176	H	A	-0.1959
177	L	A	0.0000
178	M	A	0.0000
179	V	A	0.0000
180	A	A	0.0000
181	Q	A	-1.2365
182	S	A	-0.4278
183	V	A	0.0000
184	R	A	-0.3724
185	R	A	-0.2429
186	T	A	0.0000
187	P	A	-0.2613
188	R	A	-1.2597
189	S	A	-0.4259
190	S	A	0.0000
191	I	A	0.0000
192	D	A	-0.3721
193	P	A	0.0000
194	Q	A	-0.3750
195	V	A	0.0000
196	K	A	-0.3271
197	N	A	-0.2115
198	F	A	0.0000
199	Q	A	0.0000
200	W	A	0.0000
201	G	A	-0.0599
202	D	A	0.0000
203	L	A	0.0000
204	I	A	0.0000
205	R	A	-0.5831
206	A	A	0.0000
207	I	A	0.2253
208	Q	A	-0.1004
209	E	A	0.0000
210	T	A	0.0000
211	H	A	-1.1457
212	D	A	-2.2685
213	R	A	-2.2493
214	G	A	-0.7152
215	F	A	0.2727
216	E	A	-0.4807
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	-0.0815
223	C	A	0.3741
224	D	A	-1.8624
225	N	A	-1.4140
226	L	A	0.0690
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	-0.1179
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	-0.9136
240	D	A	-1.9373
241	G	A	-0.4771
242	V	A	0.3654
243	V	A	0.0000
244	R	A	-0.2455
245	S	A	0.0000
246	P	A	0.0000
247	G	A	-0.4776
248	R	A	-1.8935
249	A	A	-0.3283
250	A	A	0.0000
251	L	A	0.0000
252	P	A	-0.1581
253	G	A	-0.0851
254	I	A	0.0000
255	T	A	0.0000
256	R	A	0.0000
257	K	A	-1.0202
258	T	A	0.0000
259	V	A	0.0000
260	L	A	-0.1519
261	E	A	-1.7891
262	I	A	0.0000
263	A	A	0.0000
264	E	A	-1.8585
265	S	A	-0.4449
266	L	A	0.4217
267	G	A	-0.4124
268	H	A	-0.6531
269	E	A	-1.8618
270	A	A	-0.0976
271	I	A	1.4891
272	L	A	1.4674
273	A	A	0.0448
274	D	A	-1.0552
275	I	A	0.0000
276	T	A	-0.0346
277	P	A	-0.0318
278	A	A	-0.0459
279	E	A	-0.5329
280	L	A	0.0000
281	Y	A	0.0639
282	D	A	-1.7205
283	A	A	0.0000
284	D	A	-0.6279
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	-0.0276
291	T	A	-0.0223
292	G	A	-0.0564
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	0.0000
301	V	A	0.0000
302	D	A	-0.7990
303	G	A	-0.7379
304	N	A	-0.9189
305	S	A	-0.3575
306	I	A	0.0000
307	S	A	-0.5312
308	D	A	-1.8503
309	G	A	-0.1309
310	V	A	1.7437
311	P	A	0.2720
312	G	A	-0.1195
313	P	A	-0.2355
314	V	A	0.1296
315	T	A	0.0000
316	Q	A	-1.2136
317	S	A	-0.3011
318	I	A	0.0000
319	I	A	0.0000
320	R	A	-1.1361
321	R	A	-0.9893
322	Y	A	0.0000
323	W	A	0.0000
324	E	A	-1.7315
325	L	A	-0.1522
326	N	A	0.0000
327	V	A	0.9172
328	E	A	-1.3939
329	P	A	-0.5534
330	S	A	-0.1884
331	S	A	-0.1867
332	L	A	0.2202
333	L	A	0.2115
334	T	A	-0.0364
335	P	A	-0.2893
336	V	A	0.0000
337	Q	A	-0.9607
338	Y	A	1.0998
1	H	B	-1.1705
2	H	B	-1.3531
3	H	B	-1.3555
4	H	B	-1.3561
5	H	B	-1.3577
6	H	B	-1.2137
7	S	B	-0.4348
8	S	B	-0.3379
9	G	B	-0.4945
10	A	B	0.0731
11	F	B	0.5217
12	S	B	-0.1071
13	A	B	-0.3543
14	D	B	-1.7895
15	T	B	-0.4032
16	P	B	-0.5936
17	E	B	-1.7439
18	I	B	0.6666
19	V	B	1.9206
20	Y	B	0.4516
21	T	B	-0.1086
22	H	B	-0.9220
23	D	B	-1.8980
24	T	B	0.0000
25	G	B	-0.4368
26	L	B	-0.2421
27	D	B	-1.7146
28	Y	B	-0.0734
29	I	B	0.0000
30	T	B	-0.0450
31	Y	B	0.1221
32	S	B	-0.3344
33	D	B	-1.7550
34	Y	B	-0.4332
35	E	B	-1.7473
36	L	B	-0.4043
37	D	B	-1.3644
38	P	B	-0.4858
39	A	B	-0.0369
40	N	B	-0.3101
41	P	B	-0.3040
42	L	B	0.0000
43	A	B	0.0124
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	-0.4042
51	G	B	-0.2828
52	A	B	0.0771
53	F	B	0.4966
54	V	B	0.3128
55	P	B	-0.0020
56	P	B	-0.0825
57	S	B	-0.5451
58	E	B	-1.8580
59	A	B	0.0000
60	R	B	-0.6047
61	I	B	0.0000
62	S	B	0.0000
63	I	B	0.0000
64	F	B	0.0000
65	D	B	0.0000
66	Q	B	0.0000
67	G	B	0.0000
68	F	B	0.0000
69	Y	B	0.1740
70	H	B	-0.0728	mutated: TH70B
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	-0.0104
78	F	B	0.0000
79	H	B	0.0000
80	V	B	0.0000
81	W	B	0.0000
82	N	B	-1.2730
83	G	B	0.0000
84	N	B	-0.2323
85	A	B	0.0000
86	F	B	0.0000
87	R	B	-0.2032
88	L	B	0.0000
89	G	B	-0.5056
90	D	B	-0.8472
91	H	B	0.0000
92	I	B	0.0000
93	E	B	-1.9826
94	R	B	-1.2416
95	L	B	0.0000
96	F	B	0.0000
97	S	B	-0.1951
98	N	B	0.0000
99	A	B	0.0000
100	E	B	-2.0605
101	S	B	-0.4748
102	I	B	-0.0100
103	R	B	-1.9810
104	L	B	0.0000
105	I	B	2.0126
106	P	B	0.0000
107	P	B	-0.2221
108	L	B	0.1263
109	T	B	-0.1441
110	Q	B	-0.9868
111	D	B	-1.9761
112	E	B	-0.7027
113	V	B	0.0000
114	K	B	-0.7570
115	E	B	-1.8625
116	I	B	-0.2199
117	A	B	0.0000
118	L	B	0.0000
119	E	B	-0.7947
120	L	B	0.0000
121	V	B	0.0000
122	A	B	-0.1066
123	K	B	-0.8182
124	T	B	0.0000
125	E	B	-0.2930
126	L	B	0.0000
127	R	B	-0.5254
128	E	B	0.0000
129	A	B	0.0000
130	M	B	0.0000
131	V	B	0.0000
132	T	B	0.0000
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	-0.1080
142	T	B	-0.0407
143	P	B	0.0091
144	F	B	0.0861
145	E	B	-0.8530
146	R	B	-1.4304
147	D	B	-0.5700
148	I	B	0.0000
149	T	B	-0.3763
150	K	B	-1.7310
151	H	B	-0.5966
152	R	B	-1.0439
153	P	B	-0.2251
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	0.0000
161	P	B	-0.0256
162	Y	B	0.0000
163	Q	B	-0.1809
164	W	B	0.2552
165	I	B	0.6719
166	V	B	0.0000
167	P	B	-0.1192
168	F	B	-0.1016
169	D	B	-1.9515
170	R	B	-1.6803
171	I	B	0.0000
172	R	B	-2.0854
173	D	B	-2.2372
174	G	B	0.0000
175	V	B	0.0000
176	H	B	-0.5699
177	L	B	0.0000
178	M	B	0.0000
179	V	B	0.0000
180	A	B	0.0000
181	Q	B	-1.2367
182	S	B	-0.4291
183	V	B	0.0000
184	R	B	-0.3374
185	R	B	0.0000
186	T	B	0.0000
187	P	B	-0.3160
188	R	B	-1.6402
189	S	B	-0.4904
190	S	B	0.0000
191	I	B	0.0000
192	D	B	-0.5789
193	P	B	0.0000
194	Q	B	-0.4012
195	V	B	0.0000
196	K	B	-0.3096
197	N	B	-0.2121
198	F	B	0.0000
199	Q	B	0.0000
200	W	B	0.0000
201	G	B	-0.0554
202	D	B	0.0000
203	L	B	0.0000
204	I	B	0.0000
205	R	B	-0.5392
206	A	B	0.0000
207	I	B	0.2534
208	Q	B	-0.1162
209	E	B	-0.1997
210	T	B	0.0000
211	H	B	-1.1813
212	D	B	-2.0955
213	R	B	-1.2496
214	G	B	-0.5347
215	F	B	0.3010
216	E	B	-0.3507
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	0.4134
224	D	B	-1.8477
225	N	B	-1.3467
226	L	B	-0.0143
227	L	B	0.0000
228	A	B	0.0000
229	E	B	0.0000
230	G	B	0.0000
231	P	B	-0.0639
232	G	B	-0.1881
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	-0.8684
240	D	B	-1.9297
241	G	B	-0.4675
242	V	B	0.4409
243	V	B	0.0000
244	R	B	-0.2224
245	S	B	0.0000
246	P	B	0.0000
247	G	B	-0.4523
248	R	B	-1.8874
249	A	B	0.0000
250	A	B	0.0000
251	L	B	0.1403
252	P	B	-0.0317
253	G	B	-0.1046
254	I	B	0.0636
255	T	B	0.0000
256	R	B	0.0000
257	K	B	-1.1179
258	T	B	0.0000
259	V	B	0.0000
260	L	B	0.0000
261	E	B	-1.8199
262	I	B	0.0000
263	A	B	0.0000
264	E	B	-1.8585
265	S	B	-0.4739
266	L	B	0.2599
267	G	B	-0.4379
268	H	B	-0.6355
269	E	B	-1.8585
270	A	B	-0.1709
271	I	B	1.0581
272	L	B	1.2607
273	A	B	0.0275
274	D	B	-1.0328
275	I	B	0.0000
276	T	B	-0.0346
277	P	B	-0.0357
278	A	B	-0.0402
279	E	B	-0.4973
280	L	B	0.0000
281	Y	B	0.1911
282	D	B	-1.6975
283	A	B	0.0000
284	D	B	-0.9526
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	-0.0298
291	T	B	-0.0341
292	G	B	-0.1181
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	-0.5756
303	G	B	-0.7073
304	N	B	-0.9705
305	S	B	-0.3673
306	I	B	0.0000
307	S	B	-0.5318
308	D	B	-1.8512
309	G	B	-0.1350
310	V	B	1.7435
311	P	B	0.2761
312	G	B	-0.1198
313	P	B	-0.2358
314	V	B	0.1285
315	T	B	0.0000
316	Q	B	-1.2145
317	S	B	-0.3056
318	I	B	0.0000
319	I	B	0.0000
320	R	B	-1.2431
321	R	B	-1.1689
322	Y	B	0.0000
323	W	B	0.0000
324	E	B	-1.1472
325	L	B	0.0773
326	N	B	0.0000
327	V	B	0.9561
328	E	B	-1.6239
329	P	B	-0.6059
330	S	B	-0.2354
331	S	B	-0.1859
332	L	B	0.2729
333	L	B	0.2268
334	T	B	-0.0389
335	P	B	-0.2879
336	V	B	0.0000
337	Q	B	-0.9606
338	Y	B	1.0997