Project name: query_structure

Chain sequence(s)	M: VSSVPTKLEVVAATPTSLLISWDAPAVTVVHYVITYGETGGNSPVQKFKVPGSKSTATISGLKPGVDYTITVYAYQGGGRWHPYGYYSPISINYRT; W: TVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
Selected Chain(s)	M,W
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

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 minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:12)

• Minimal score value: -3.4343
• Maximal score value: 1.7139
• Average score: -0.5405
• Total score value: -216.7453

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan3D score	mutation
30	T	W	0.3549
31	V	W	0.7848
32	K	W	-1.2609
33	P	W	0.0000
34	N	W	-2.0430
35	Y	W	0.0000
36	A	W	-0.7005
37	L	W	0.0026
38	K	W	-1.0508
39	F	W	-0.1798
40	T	W	-0.2326
41	L	W	0.0000
42	A	W	-0.2571
43	G	W	-0.4575
44	H	W	0.0000
45	T	W	-0.9565
46	K	W	-1.6939
47	A	W	0.0000
48	V	W	0.0000
49	S	W	0.0000
50	S	W	0.0000
51	V	W	0.0000
52	K	W	-0.1132
53	F	W	-0.2602
54	S	W	0.0000
55	P	W	-1.4270
56	N	W	-2.0547
57	G	W	0.0000
58	E	W	-1.1900
59	W	W	-0.5663
60	L	W	0.0000
61	A	W	0.0000
62	S	W	0.0000
63	S	W	0.0000
64	S	W	0.0000
65	A	W	0.0000
66	D	W	0.0000
67	K	W	-1.0354
68	L	W	-0.3956
69	I	W	0.0000
70	K	W	0.0000
71	I	W	0.0000
72	W	W	0.0000
73	G	W	-0.7961
74	A	W	0.0000
75	Y	W	-0.2863
76	D	W	-1.0857
77	G	W	-0.9256
78	K	W	-1.4916
79	F	W	-0.4029
80	E	W	-1.6576
81	K	W	-1.2612
82	T	W	-0.4653
83	I	W	0.0000
84	S	W	-0.8785
85	G	W	-0.9118
86	H	W	0.0000
87	K	W	-1.7424
88	L	W	-0.5573
89	G	W	0.0000
90	I	W	0.0000
91	S	W	0.0000
92	D	W	0.0000
93	V	W	0.0000
94	A	W	0.0000
95	W	W	0.0000
96	S	W	0.0000
97	S	W	-1.7317
98	D	W	-2.4891
99	S	W	0.0000
100	N	W	-1.4988
101	L	W	-0.5560
102	L	W	0.0000
103	V	W	0.0000
104	S	W	0.0000
105	A	W	0.0000
106	S	W	0.0000
107	D	W	0.0000
108	D	W	-1.1165
109	K	W	-1.5067
110	T	W	-1.3465
111	L	W	0.0000
112	K	W	-0.6643
113	I	W	0.0000
114	W	W	0.0000
115	D	W	-0.8077
116	V	W	0.0000
117	S	W	-0.8076
118	S	W	-0.8506
119	G	W	-1.0274
120	K	W	-1.6604
121	C	W	-0.5239
122	L	W	-0.1502
123	K	W	-1.2669
124	T	W	-0.9175
125	L	W	0.0000
126	K	W	-2.4612
127	G	W	-1.6780
128	H	W	0.0000
129	S	W	-1.0342
130	N	W	-0.7428
131	Y	W	-0.2704
132	V	W	0.0000
133	F	W	0.0000
134	C	W	0.0000
135	C	W	0.0000
136	N	W	-0.2487
137	F	W	0.0000
138	N	W	0.0000
139	P	W	-2.0356
140	Q	W	-2.2709
141	S	W	-1.4886
142	N	W	-1.5266
143	L	W	-0.6788
144	I	W	0.0000
145	V	W	0.0000
146	S	W	0.0000
147	G	W	0.0000
148	S	W	0.0000
149	F	W	0.0000
150	D	W	-0.7808
151	E	W	-0.8646
152	S	W	-0.5991
153	V	W	0.0000
154	R	W	-0.2274
155	I	W	0.0000
156	W	W	0.0000
157	D	W	0.0000
158	V	W	-1.2393
159	K	W	-2.0987
160	T	W	-1.3660
161	G	W	-1.4468
162	K	W	-1.8631
163	C	W	-0.3855
164	L	W	0.7636
165	K	W	-0.2462
166	T	W	-0.2409
167	L	W	0.0000
168	P	W	-0.5567
169	A	W	0.0000
170	H	W	0.0000
171	S	W	-0.6922
172	D	W	-0.7336
173	P	W	0.0000
174	V	W	0.0000
175	S	W	0.0000
176	A	W	0.0000
177	V	W	0.0000
178	H	W	-0.5101
179	F	W	0.0000
180	N	W	-2.0398
181	R	W	-3.4343
182	D	W	-3.1339
183	G	W	0.0000
184	S	W	-1.1524
185	L	W	-0.6617
186	I	W	0.0000
187	V	W	0.0000
188	S	W	0.0000
189	S	W	0.0000
190	S	W	0.0000
191	Y	W	0.0000
192	D	W	-0.3305
193	G	W	0.0000
194	L	W	0.3305
195	C	W	0.0000
196	R	W	0.0520
197	I	W	0.0000
198	W	W	0.0000
199	D	W	-0.4809
200	T	W	-0.4803
201	A	W	-0.4218
202	S	W	-0.6957
203	G	W	-0.6268
204	Q	W	-0.9682
205	C	W	-0.0545
206	L	W	0.6401
207	K	W	-0.1913
208	T	W	0.3324
209	L	W	0.0000
210	I	W	0.7685
211	D	W	-1.2570
212	D	W	-2.6785
213	D	W	-2.9175
214	N	W	-1.9802
215	P	W	-1.4288
216	P	W	-1.0709
217	V	W	0.0000
218	S	W	0.0000
219	F	W	0.0000
220	V	W	0.0000
221	K	W	-0.3913
222	F	W	0.0000
223	S	W	0.0000
224	P	W	-1.2523
225	N	W	-2.2824
226	G	W	-2.0553
227	K	W	-1.6998
228	Y	W	-0.6570
229	I	W	0.0000
230	L	W	0.0000
231	A	W	0.0000
232	A	W	0.0000
233	T	W	0.0000
234	L	W	-1.6047
235	D	W	-2.1288
236	N	W	-1.8917
237	T	W	-1.0159
238	L	W	0.0000
239	K	W	-0.3142
240	L	W	0.0000
241	W	W	-0.6113
242	D	W	0.0000
243	Y	W	-1.2422
244	S	W	-1.5011
245	K	W	-2.3727
246	G	W	-1.6888
247	K	W	-2.0720
248	C	W	-0.6662
249	L	W	-0.1244
250	K	W	-0.7708
251	T	W	-0.6812
252	Y	W	0.0000
253	T	W	-0.9754
254	G	W	-0.8391
255	H	W	0.0000
256	K	W	-2.2022
257	N	W	0.0000
258	E	W	-2.6530
259	K	W	-2.6124
260	Y	W	-1.1431
261	C	W	0.0000
262	I	W	0.0000
263	F	W	0.0000
264	A	W	0.0000
265	N	W	-0.1041
266	F	W	0.0000
267	S	W	0.0000
268	V	W	0.0759
269	T	W	-0.2786
270	G	W	-0.7874
271	G	W	-0.7377
272	K	W	-1.0821
273	W	W	0.0000
274	I	W	0.0000
275	V	W	0.0000
276	S	W	0.0000
277	G	W	0.0000
278	S	W	0.0000
279	E	W	0.0000
280	D	W	-1.3367
281	N	W	-1.3778
282	L	W	-1.3121
283	V	W	0.0000
284	Y	W	0.0000
285	I	W	0.0000
286	W	W	0.0000
287	N	W	-1.4228
288	L	W	-1.2612
289	Q	W	-1.9021
290	T	W	-1.5408
291	K	W	-2.0453
292	E	W	-1.7527
293	I	W	-0.8402
294	V	W	0.0000
295	Q	W	-1.5422
296	K	W	-1.9163
297	L	W	0.0000
298	Q	W	-1.7777
299	G	W	-1.0699
300	H	W	0.0000
301	T	W	-1.2018
302	D	W	-1.3436
303	V	W	0.0000
304	V	W	0.0000
305	I	W	0.0000
306	S	W	0.0000
307	T	W	0.0000
308	A	W	0.0000
309	C	W	0.0011
310	H	W	0.0000
311	P	W	-0.6307
312	T	W	-0.6490
313	E	W	-0.9869
314	N	W	-1.1895
315	I	W	0.0000
316	I	W	0.0000
317	A	W	0.0000
318	S	W	0.0000
319	A	W	0.0000
320	A	W	0.0000
321	L	W	0.0000
322	E	W	-2.3233
323	N	W	-2.2235
324	D	W	0.0000
325	K	W	-1.8530
326	T	W	-0.9400
327	I	W	0.0000
328	K	W	0.0000
329	L	W	0.0000
330	W	W	0.0000
331	K	W	-1.3991
332	S	W	0.0000
333	D	W	-2.4763
334	C	W	-1.4845
1	V	M	1.6562
2	S	M	0.7134
3	S	M	0.4163
4	V	M	0.2213
5	P	M	0.0000
6	T	M	-1.5064
7	K	M	-2.4493
8	L	M	0.0000
9	E	M	-1.5592
10	V	M	0.4112
11	V	M	1.7139
12	A	M	0.9945
13	A	M	0.3630
14	T	M	-0.1530
15	P	M	-1.0488
16	T	M	-1.0191
17	S	M	-0.5284
18	L	M	0.0000
19	L	M	0.8995
20	I	M	0.0000
21	S	M	-0.6333
22	W	M	0.0000
23	D	M	-2.4067
24	A	M	-1.0255
25	P	M	-0.1012
26	A	M	0.3181
27	V	M	1.0525
28	T	M	0.4230
29	V	M	0.0000
30	V	M	0.2712
31	H	M	-0.2292
32	Y	M	0.0000
33	V	M	0.0000
34	I	M	0.0000
35	T	M	0.0000
36	Y	M	-0.4780
37	G	M	-0.7626
38	E	M	-1.6952
39	T	M	-1.3926
40	G	M	-1.2332
41	G	M	-1.4257
42	N	M	-1.6306
43	S	M	-1.0407
44	P	M	-0.5086
45	V	M	0.0662
46	Q	M	-1.2762
47	K	M	-1.7379
48	F	M	-0.7372
49	K	M	-0.8001
50	V	M	0.0000
51	P	M	-0.7511
52	G	M	-0.6281
53	S	M	-0.7695
54	K	M	-1.3213
55	S	M	-1.0180
56	T	M	-0.4249
57	A	M	0.0000
58	T	M	0.2819
59	I	M	0.0000
60	S	M	-0.6533
61	G	M	-1.0102
62	L	M	0.0000
63	K	M	-2.3158
64	P	M	-1.5951
65	G	M	-1.3531
66	V	M	-1.2166
67	D	M	-1.8979
68	Y	M	0.0000
69	T	M	-0.8330
70	I	M	0.0000
71	T	M	-0.2269
72	V	M	0.0000
73	Y	M	0.5999
74	A	M	0.0000
75	Y	M	0.8346
76	Q	M	0.3749
77	G	M	-0.0262
78	G	M	-0.2398
79	G	M	0.0000
80	R	M	0.0000
81	W	M	-0.4786
82	H	M	-1.1213
83	P	M	-0.9414
84	Y	M	-0.2550
85	G	M	0.1821
86	Y	M	1.4083
87	Y	M	0.9470
88	S	M	0.6030
89	P	M	0.5728
90	I	M	0.2488
91	S	M	-0.5265
92	I	M	-0.6607
93	N	M	-1.6807
94	Y	M	-1.3865
95	R	M	-2.4522
96	T	M	-1.4738