Project name: 8a1f31ec7baf445

Chain sequence(s)	A: PIQSIKARQIYDSRGNPTVEVDLVTENGLFRAAVPSGASTGVHEALELRDNDKSKYHGKSVFKAVDNINNIIVPELLKSGLEVTQQTDIDNLLLKIDGTPNKAKLGANAILGVSLAVCKAGAAKKGIPLYKYIAELAGNSNIVLPVPAFNVINGGSHAGNKLAMQEFMILPLGAANFTEAMKMGSEVYHYLKAGIKKKFGLDATAVGDEGGFAPNILENKEALNLIIDAIKTAGYEGKIKIGMDVAASEFHKNGKYDLDFKNEKSDPATYLEPDALKNLYLEWVKGLPHRF
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                                          (00:07:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:57)

• Minimal score value: -3.6517
• Maximal score value: 2.8058
• Average score: -0.8596
• Total score value: -250.1378

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
2	P	A	-1.4588
3	I	A	0.0000
4	Q	A	-1.6053
5	S	A	-0.8578
6	I	A	0.0000
7	K	A	-1.9428
8	A	A	0.0000
9	R	A	-2.1123
10	Q	A	-0.5784
11	I	A	0.5063
12	Y	A	1.0232
13	D	A	-0.1012
14	S	A	-1.1457
15	R	A	-1.5516
16	G	A	-0.4986
17	N	A	-0.4153
18	P	A	0.0000
19	T	A	0.0000
20	V	A	0.0000
21	E	A	-1.1657
22	V	A	0.0000
23	D	A	-1.1313
24	L	A	0.0000
25	V	A	-0.7440
26	T	A	0.0000
27	E	A	-2.7657
28	N	A	-2.3217
29	G	A	-1.0336
30	L	A	-0.0611
31	F	A	-0.3848
32	R	A	-1.6129
33	A	A	0.0000
34	A	A	-0.4581
35	V	A	0.0000
36	P	A	-0.3069
37	S	A	-0.7468
38	G	A	-0.7760
39	A	A	-0.7397
40	S	A	-0.2851
41	T	A	-0.5087
42	G	A	-0.6738
43	V	A	0.5555
44	H	A	-1.1846
45	E	A	-2.1008
46	A	A	-1.2729
47	L	A	-0.8902
48	E	A	-1.1451
49	L	A	-0.9296
50	R	A	-1.3374
51	D	A	-2.2366
52	N	A	-3.2961
53	D	A	-3.5919
54	K	A	-3.6517
55	S	A	-2.5068
56	K	A	-3.0862
57	Y	A	-1.9014
58	H	A	-2.7500
59	G	A	0.0000
60	K	A	-2.1074
61	S	A	0.0000
62	V	A	0.0000
63	F	A	-0.1798
64	K	A	-1.4394
65	A	A	0.0000
66	V	A	0.0000
67	D	A	-1.9248
68	N	A	0.0000
69	I	A	0.0000
70	N	A	-1.9119
71	N	A	-1.8738
72	I	A	-0.5422
73	I	A	0.0000
74	V	A	0.0000
75	P	A	-1.2681
76	E	A	-1.8687
77	L	A	0.0000
78	L	A	-1.3264
79	K	A	-2.2949
80	S	A	-1.4524
81	G	A	-1.4509
82	L	A	-1.5567
83	E	A	-2.5746
84	V	A	0.0000
85	T	A	-1.7667
86	Q	A	-1.8821
87	Q	A	0.0000
88	T	A	-1.5196
89	D	A	-2.7099
90	I	A	0.0000
91	D	A	-1.4005
92	N	A	-2.0601
93	L	A	-1.4423
94	L	A	0.0000
95	L	A	-0.8699
96	K	A	-1.7042
97	I	A	-0.9169
98	D	A	0.0000
99	G	A	-1.3037
100	T	A	-1.1773
101	P	A	-0.9770
102	N	A	-1.6109
103	K	A	-1.5163
104	A	A	-1.2638
105	K	A	-1.8742
106	L	A	0.0000
107	G	A	0.0000
108	A	A	-0.5284
109	N	A	0.0000
110	A	A	0.0000
111	I	A	0.0000
112	L	A	0.5728
113	G	A	0.0000
114	V	A	0.0000
115	S	A	0.2959
116	L	A	0.2742
117	A	A	0.0000
118	V	A	0.0000
119	C	A	0.2278
120	K	A	-0.4113
121	A	A	0.0000
122	G	A	0.0000
123	A	A	0.0000
124	A	A	-1.5325
125	K	A	-2.9916
126	K	A	-2.1779
127	G	A	-1.5230
128	I	A	-0.5054
129	P	A	0.1738
130	L	A	0.6334
131	Y	A	1.3173
132	K	A	-0.3542
133	Y	A	0.0000
134	I	A	0.9514
135	A	A	0.0000
136	E	A	-1.5129
137	L	A	0.0086
138	A	A	-0.4828
139	G	A	-1.3956
140	N	A	-1.6141
141	S	A	-1.4191
142	N	A	-0.5573
143	I	A	1.7333
144	V	A	2.8058
145	L	A	2.6405
146	P	A	1.6364
147	V	A	1.7371
148	P	A	1.0610
149	A	A	0.5517
150	F	A	0.3263
151	N	A	-0.5365
152	V	A	0.0000
153	I	A	0.0000
154	N	A	-1.0140
155	G	A	0.0000
156	G	A	0.0000
157	S	A	-1.3456
158	H	A	-1.5819
159	A	A	-1.2911
160	G	A	-1.3401
161	N	A	0.0000
162	K	A	-1.1253
163	L	A	0.0000
164	A	A	0.0000
165	M	A	0.0000
166	Q	A	-1.0629
167	E	A	-0.8114
168	F	A	0.0000
169	M	A	0.2119
170	I	A	0.0000
171	L	A	0.4943
172	P	A	0.0000
173	L	A	0.2962
174	G	A	-0.7086
175	A	A	-0.4204
176	A	A	-0.6343
177	N	A	-0.8459
178	F	A	0.2727
179	T	A	-0.6504
180	E	A	-1.2053
181	A	A	0.0000
182	M	A	-0.2647
183	K	A	-1.4506
184	M	A	0.0000
185	G	A	0.0000
186	S	A	-0.7530
187	E	A	-1.0760
188	V	A	0.0000
189	Y	A	-0.4924
190	H	A	-0.9987
191	Y	A	-0.6748
192	L	A	0.0000
193	K	A	-1.3276
194	A	A	-1.2184
195	G	A	-1.8830
196	I	A	0.0000
197	K	A	-2.2424
198	K	A	-2.8449
199	K	A	-2.5961
200	F	A	-1.5429
201	G	A	-1.1889
202	L	A	-0.3057
203	D	A	-1.0060
204	A	A	-0.9790
205	T	A	0.0000
206	A	A	0.3906
207	V	A	0.6395
208	G	A	-1.2069
209	D	A	-2.8035
210	E	A	-2.6416
211	G	A	-1.0466
212	G	A	0.0000
213	F	A	0.0000
214	A	A	-0.2847
215	P	A	0.0000
216	N	A	-1.1799
217	I	A	0.0000
218	L	A	0.2540
219	E	A	-0.9912
220	N	A	0.0000
221	K	A	-1.7576
222	E	A	-1.2354
223	A	A	0.0000
224	L	A	0.0000
225	N	A	-2.1147
226	L	A	-1.5892
227	I	A	0.0000
228	I	A	-1.6729
229	D	A	-2.6255
230	A	A	0.0000
231	I	A	0.0000
232	K	A	-2.6687
233	T	A	-1.4712
234	A	A	-1.2684
235	G	A	-1.7985
236	Y	A	-1.9276
237	E	A	-3.1741
238	G	A	-2.1190
239	K	A	-1.8627
240	I	A	0.0000
241	K	A	-0.8785
242	I	A	0.0000
243	G	A	0.0000
244	M	A	-0.0763
245	D	A	-0.5232
246	V	A	-0.5529
247	A	A	-0.8802
248	A	A	-0.9070
249	S	A	-1.4812
250	E	A	-2.2868
251	F	A	0.0000
252	H	A	-2.5042
253	K	A	-2.6723
254	N	A	-2.4955
255	G	A	-2.0983
256	K	A	-2.3273
257	Y	A	-1.4681
258	D	A	0.0000
259	L	A	-0.3445
260	D	A	-1.2140
261	F	A	-1.6096
262	K	A	-1.7970
263	N	A	-2.7078
264	E	A	-3.2708
265	K	A	-3.3037
266	S	A	-2.5262
267	D	A	-2.4639
268	P	A	-1.3558
269	A	A	-0.5340
270	T	A	-0.6310
271	Y	A	-0.8675
272	L	A	-1.1601
273	E	A	-2.3460
274	P	A	-2.3091
275	D	A	-3.0164
276	A	A	-1.9348
277	L	A	0.0000
278	K	A	-2.8100
279	N	A	-2.4639
280	L	A	-1.2084
281	Y	A	-0.9450
282	L	A	-0.9377
283	E	A	-2.1956
284	W	A	0.0000
285	V	A	-0.3518
286	K	A	-1.7890
287	G	A	-1.5271
288	L	A	-0.9686
289	P	A	-0.8554
290	H	A	0.0000
291	R	A	-0.6795
292	F	A	1.0439