Project name: T12501160025

Chain sequence(s)	A: MLSSDHADIVRATLPAVGANGVEITGRFYSAMFAAHPELRHLFNQGNQANGEQRRALAGSVAAFAGHLVNPDSGTPFQQMLPRIAHKHASLGIRPEQYPVVGRHLMGAVADVLGDAVTPEVHAAWSEVYWLFATLLIAEEARLYQDAACDPAVPYRPWRVADRRDEAEDVFSLVLEPADGGEAPAHRPGQYVSVAVTLPDGLRQPRQYTLSRAAGDTVQITVRRVRGEGAAPDGAVSGYLFEHAAPGDELELSRPFGDVVVDDGEDPLVLISAGIGITPAAAVIDH
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	No
alphaCutter usage	No
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 minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:05:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:37)

• Minimal score value: -3.8377
• Maximal score value: 3.148
• Average score: -0.8105
• Total score value: -231.7896

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	M	A	1.0159
2	L	A	0.0000
3	S	A	-0.8592
4	S	A	-1.4571
5	D	A	-2.7335
6	H	A	-2.1609
7	A	A	-1.9293
8	D	A	-2.7488
9	I	A	-1.6629
10	V	A	0.0000
11	R	A	-1.9138
12	A	A	-0.8601
13	T	A	-0.4178
14	L	A	-0.3039
15	P	A	-0.4820
16	A	A	-0.1172
17	V	A	0.0096
18	G	A	-0.2535
19	A	A	-0.2055
20	N	A	-0.2714
21	G	A	0.0000
22	V	A	-0.0322
23	E	A	-1.2761
24	I	A	0.0000
25	T	A	0.0000
26	G	A	-0.9795
27	R	A	-1.5805
28	F	A	0.0000
29	Y	A	0.0000
30	S	A	-0.5364
31	A	A	-0.3704
32	M	A	0.0000
33	F	A	-0.5509
34	A	A	-0.3070
35	A	A	-0.2348
36	H	A	-0.9272
37	P	A	-1.5311
38	E	A	-2.4009
39	L	A	0.0000
40	R	A	-1.9423
41	H	A	-1.5935
42	L	A	-0.6403
43	F	A	-0.6210
44	N	A	-0.8956
45	Q	A	-0.9157
46	G	A	-1.3987
47	N	A	-2.0222
48	Q	A	-1.6253
49	A	A	-1.2854
50	N	A	-2.3377
51	G	A	0.0000
52	E	A	-3.0241
53	Q	A	-2.0559
54	R	A	-2.0896
55	R	A	-2.6115
56	A	A	-1.3545
57	L	A	-0.5862
58	A	A	-0.6078
59	G	A	-0.6627
60	S	A	-0.1628
61	V	A	0.0760
62	A	A	-0.0845
63	A	A	-0.1291
64	F	A	0.0000
65	A	A	0.0000
66	G	A	-0.9822
67	H	A	-1.3326
68	L	A	0.0000
69	V	A	0.0000
70	N	A	-2.3064
71	P	A	-1.9638
72	D	A	-2.5930
73	S	A	-1.8227
74	G	A	-1.4272
75	T	A	-1.2425
76	P	A	-1.0205
77	F	A	0.0000
78	Q	A	-1.9201
79	Q	A	-2.0735
80	M	A	-1.2150
81	L	A	-0.8356
82	P	A	-1.2284
83	R	A	-1.9640
84	I	A	-0.9384
85	A	A	0.0000
86	H	A	-1.0970
87	K	A	-1.2538
88	H	A	-0.6653
89	A	A	0.0000
90	S	A	0.0000
91	L	A	0.0275
92	G	A	0.0000
93	I	A	-0.4042
94	R	A	-1.2289
95	P	A	-1.2041
96	E	A	-2.0525
97	Q	A	-1.1391
98	Y	A	0.0000
99	P	A	-0.9760
100	V	A	-0.7780
101	V	A	-0.5351
102	G	A	0.0000
103	R	A	-1.8217
104	H	A	-1.0648
105	L	A	0.0000
106	M	A	-0.8865
107	G	A	-1.2952
108	A	A	0.0000
109	V	A	0.0000
110	A	A	-1.1337
111	D	A	-2.2386
112	V	A	-1.2750
113	L	A	-0.8346
114	G	A	-1.5017
115	D	A	-2.0344
116	A	A	-0.7568
117	V	A	-1.0205
118	T	A	-1.1167
119	P	A	-1.3195
120	E	A	-2.1076
121	V	A	-0.8267
122	H	A	-0.8674
123	A	A	-0.8561
124	A	A	0.0000
125	W	A	0.0000
126	S	A	-0.4921
127	E	A	-0.0198
128	V	A	0.0000
129	Y	A	0.0000
130	W	A	0.7545
131	L	A	0.9091
132	F	A	0.0000
133	A	A	0.0000
134	T	A	0.7224
135	L	A	1.0590
136	L	A	0.0000
137	I	A	0.0477
138	A	A	-0.0570
139	E	A	-0.5952
140	E	A	0.0000
141	A	A	-1.5937
142	R	A	-2.7083
143	L	A	0.0000
144	Y	A	0.0000
145	Q	A	-2.9482
146	D	A	-2.8180
147	A	A	-1.7971
148	A	A	-1.5512
149	C	A	-1.1589
150	D	A	-1.3980
151	P	A	-0.4640
152	A	A	0.2651
153	V	A	1.2217
154	P	A	0.1954
155	Y	A	-0.0540
156	R	A	-0.7351
157	P	A	-1.5446
158	W	A	0.0000
159	R	A	-2.6509
160	V	A	0.0000
161	A	A	-1.2786
162	D	A	-1.5394
163	R	A	-2.0464
164	R	A	-3.2127
165	D	A	-3.8377
166	E	A	-3.6607
167	A	A	-2.6367
168	E	A	-2.7981
169	D	A	-2.0017
170	V	A	0.0000
171	F	A	0.0000
172	S	A	0.0000
173	L	A	0.0000
174	V	A	-0.8867
175	L	A	0.0000
176	E	A	-2.5659
177	P	A	0.0000
178	A	A	-2.3576
179	D	A	-2.6355
180	G	A	-2.1048
181	G	A	-2.2164
182	E	A	-2.9039
183	A	A	-1.9613
184	P	A	-0.9486
185	A	A	-0.8027
186	H	A	0.0000
187	R	A	-1.1717
188	P	A	0.0000
189	G	A	0.2780
190	Q	A	-0.0373
191	Y	A	-0.1689
192	V	A	0.0000
193	S	A	0.0000
194	V	A	0.0000
195	A	A	0.0000
196	V	A	0.0000
197	T	A	-0.7159
198	L	A	-0.6897
199	P	A	-1.1673
200	D	A	-2.0835
201	G	A	-1.4257
202	L	A	-1.3438
203	R	A	-1.2342
204	Q	A	0.0000
205	P	A	0.0000
206	R	A	-0.3144
207	Q	A	-0.4401
208	Y	A	-0.1715
209	T	A	-0.0542
210	L	A	0.0000
211	S	A	0.0000
212	R	A	-1.3340
213	A	A	-1.1231
214	A	A	-1.3068
215	G	A	-1.8116
216	D	A	-2.6966
217	T	A	-1.8740
218	V	A	0.0000
219	Q	A	-0.6114
220	I	A	0.0000
221	T	A	-0.8303
222	V	A	0.0000
223	R	A	-1.3026
224	R	A	-1.0738
225	V	A	-0.3861
226	R	A	-2.2920
227	G	A	-2.3394
228	E	A	-2.6008
229	G	A	-1.5525
230	A	A	-0.9020
231	A	A	-1.7103
232	P	A	-1.7761
233	D	A	-2.3022
234	G	A	-0.9536
235	A	A	-0.3988
236	V	A	0.0000
237	S	A	0.0000
238	G	A	-0.9041
239	Y	A	-0.5561
240	L	A	0.0000
241	F	A	-0.9933
242	E	A	-2.0634
243	H	A	-1.8329
244	A	A	0.0000
245	A	A	-1.5851
246	P	A	-1.4285
247	G	A	-1.6251
248	D	A	-2.2232
249	E	A	-2.5370
250	L	A	0.0000
251	E	A	-1.2979
252	L	A	0.0000
253	S	A	0.0000
254	R	A	-0.5529
255	P	A	0.0000
256	F	A	0.0000
257	G	A	0.0000
258	D	A	-0.2996
259	V	A	1.2219
260	V	A	0.5020
261	V	A	-0.2065
262	D	A	-2.6745
263	D	A	-3.2714
264	G	A	-2.9853
265	E	A	-3.2962
266	D	A	-2.7635
267	P	A	-0.4150
268	L	A	1.8879
269	V	A	3.0022
270	L	A	3.1480
271	I	A	3.0132
272	S	A	1.5730
273	A	A	0.6185
274	G	A	0.0187
275	I	A	0.5698
276	G	A	0.6860
277	I	A	1.6432
278	T	A	0.0000
279	P	A	0.7822
280	A	A	0.0000
281	A	A	0.4576
282	A	A	0.0000
283	V	A	0.6911
284	I	A	1.2309
285	D	A	-0.7174
286	H	A	-1.1034