Project name: MP19_2

Status: done

Started: 2025-02-18 09:32:44
Settings
Chain sequence(s) A: QTPEGNITKYLKSAQRATLNFACNIDRITVTPNFEQYAAGFEDPISQVELEDHIGEPINIEWAHAMQIYFASTDPRGQERQLGTLGGDLGEFLIVLAAIEAETSVQFSAAEVLNRFKRYLTVMSRDKFYFDTDSSAINTLKGACHCPQLNIADPPDSKKAILRNTTHSAAANGNEFFRKVLAEPEKYTIRRALVEAVLDSFYEVMWLKSDPLHRRIRFVLMKGVFAPKGFVMVKTPGYCNAQLLAPLISPELCTKQMGVYHGDAAVLLRTEMAGVLLLKNPEIKNSVVQRANELAATSLTNVLADHLEPVYTISFEGLAQTPEGNITKYLKSAQRATLNFACNIDRITVTPNFEQYAAGFEDPISQVELEDHIGEPINIEWAHAMQIYFASTDPRGQERQLGTLGGDLGEFLIVLAAIEAETSVQFSAAEVLNRFKRYLTVMSRDKFYFDTDSSAINTLKGACHCPQLNIADPPDSKKAILRNTTHSAAANGNEFFRKVLAEPEKYTIRRALVEAVLDSFYEVMWLKSDPLHRRIRFVLMKGVFAPKGFVMVKTPGYCNAQLLAPLISPELCTKQMGVYHGDAAVLLRTEMAGVLLLKNPEIKNSVVQRANELAATSLTNVLADHLEPVYTISFEGLA
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:35:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:35:55)
Show buried residues

Minimal score value
-3.2587
Maximal score value
2.4156
Average score
-0.382
Total score value
-243.7328

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
residue index residue name chain Aggrescan3D score
mutation
1 Q A -1.7728
2 T A -1.3868
3 P A -1.4156
4 E A -2.1883
5 G A -1.6660
6 N A -1.3868
7 I A 0.8052
8 T A -0.1964
9 K A -1.0534
10 Y A 0.9901
11 L A 0.9394
12 K A -0.7913
13 S A -0.3985
14 A A -0.2190
15 Q A 0.0000
16 R A -1.9945
17 A A -1.1232
18 T A 0.0000
19 L A 0.0000
20 N A -1.7627
21 F A -1.1498
22 A A -0.6370
23 C A 0.0000
24 N A -1.4859
25 I A 0.0000
26 D A -2.6440
27 R A -2.9677
28 I A 0.0000
29 T A -0.8826
30 V A 0.0000
31 T A 0.0000
32 P A -0.2032
33 N A 0.0291
34 F A 0.0597
35 E A -1.6598
36 Q A -1.2657
37 Y A 0.2426
38 A A 0.2490
39 A A -0.0677
40 G A -0.6935
41 F A -0.7207
42 E A -2.4320
43 D A -2.7271
44 P A -1.2000
45 I A 0.0000
46 S A -0.0087
47 Q A -0.1001
48 V A 0.7927
49 E A -0.2986
50 L A 0.0000
51 E A -1.1640
52 D A -1.8838
53 H A 0.0000
54 I A 0.0000
55 G A 0.0000
56 E A -2.1932
57 P A 0.0000
58 I A 0.4973
59 N A -0.2621
60 I A 0.0000
61 E A 0.0000
62 W A 0.0000
63 A A 0.0000
64 H A 0.0000
65 A A 0.0000
66 M A 0.0000
67 Q A -0.6619
68 I A 0.0000
69 Y A 0.0000
70 F A 0.0000
71 A A 0.0000
72 S A 0.0000
73 T A 0.0000
74 D A 0.0000
75 P A 0.0000
76 R A 0.0000
77 G A 0.0000
78 Q A -0.5872
79 E A 0.0000
80 R A 0.0000
81 Q A 0.0000
82 L A 0.0000
83 G A 0.0000
84 T A 0.0000
85 L A 0.0000
86 G A 0.0000
87 G A 0.0000
88 D A 0.0000
89 L A 0.0000
90 G A 0.0000
91 E A 0.0000
92 F A 0.0000
93 L A 0.0000
94 I A 0.0000
95 V A 0.0000
96 L A 0.0000
97 A A 0.0000
98 A A 0.0000
99 I A 0.0000
100 E A 0.0000
101 A A -0.6776
102 E A -0.8568
103 T A -0.0637
104 S A 0.0995
105 V A 0.9178
106 Q A -0.6636
107 F A 0.0000
108 S A -0.1790
109 A A 0.0000
110 A A -0.0690
111 E A -0.7374
112 V A 0.0000
113 L A 0.0000
114 N A -0.4102
115 R A 0.0000
116 F A 0.0000
117 K A 0.0000
118 R A 0.0000
119 Y A 0.0000
120 L A 0.0000
121 T A -0.2884
122 V A -0.7967
123 M A 0.0000
124 S A -0.7118
125 R A 0.0000
126 D A -0.3839
127 K A 0.0000
128 F A 0.0000
129 Y A 0.0000
130 F A 0.0000
131 D A 0.0000
132 T A 0.0000
133 D A 0.0000
134 S A -0.7245
135 S A -0.9576
136 A A 0.0000
137 I A 0.0000
138 N A -1.8089
139 T A -1.1050
140 L A 0.0000
141 K A -1.6932
142 G A -1.3705
143 A A -0.7334
144 C A 0.0000
145 H A -1.4341
146 C A -1.4121
147 P A -1.6197
148 Q A -1.9017
149 L A 0.0000
150 N A -2.1588
151 I A 0.0000
152 A A -1.3247
153 D A -2.4295
154 P A 0.0000
155 P A -2.0197
156 D A -2.4902
157 S A -1.4624
158 K A -1.6537
159 K A -1.8877
160 A A -0.8962
161 I A -0.0317
162 L A 0.0000
163 R A -0.9958
164 N A -1.1463
165 T A -0.5615
166 T A 0.0000
167 H A -0.8462
168 S A -0.3067
169 A A 0.0000
170 A A -0.3676
171 A A 0.0000
172 N A 0.0000
173 G A 0.0000
174 N A 0.0000
175 E A -0.3731
176 F A 0.0000
177 F A 0.0000
178 R A -0.3250
179 K A 0.0000
180 V A 0.0000
181 L A 0.0000
182 A A 0.0759
183 E A 0.0000
184 P A 0.0000
185 E A 0.0000
186 K A -0.5840
187 Y A 0.0000
188 T A -0.7146
189 I A 0.0000
190 R A 0.0000
191 R A 0.0000
192 A A 0.0000
193 L A 0.0000
194 V A 0.0000
195 E A 0.0000
196 A A 0.0000
197 V A 0.0000
198 L A 0.0000
199 D A 0.0000
200 S A 0.0000
201 F A 0.0000
202 Y A 0.0000
203 E A 0.0000
204 V A 0.0000
205 M A 0.0000
206 W A 0.0000
207 L A -0.8608
208 K A -0.9962
209 S A -0.7464
210 D A 0.0000
211 P A -0.8455
212 L A 0.0000
213 H A -0.8247
214 R A -1.0708
215 R A -0.4574
216 I A 0.0000
217 R A 0.0000
218 F A 0.0489
219 V A 0.0000
220 L A 0.2287
221 M A 0.0000
222 K A -1.0893
223 G A 0.1007
224 V A 2.0843
225 F A 2.4156
226 A A 1.2728
227 P A 0.4504
228 K A 0.0000
229 G A 0.0000
230 F A 0.0000
231 V A 0.0000
232 M A 0.0000
233 V A 0.0000
234 K A 0.0000
235 T A 0.0000
236 P A 0.0000
237 G A 0.0000
238 Y A 0.0765
239 C A 0.0000
240 N A 0.0000
241 A A -1.1141
242 Q A -1.9602
243 L A 0.0000
244 L A 0.0000
245 A A 0.0000
246 P A 0.0000
247 L A 0.0000
248 I A 0.0000
249 S A 0.0000
250 P A 0.0000
251 E A -0.7418
252 L A 0.0000
253 C A -0.5486
254 T A -0.4487
255 K A -0.9467
256 Q A -0.0843
257 M A 0.0000
258 G A 0.0000
259 V A 0.0000
260 Y A 0.0000
261 H A 0.0000
262 G A 0.0000
263 D A 0.0000
264 A A 0.0000
265 A A 0.0000
266 V A 0.0000
267 L A 0.0000
268 L A 0.0000
269 R A 0.0000
270 T A 0.0000
271 E A 0.0000
272 M A 0.0000
273 A A 0.0000
274 G A 0.0000
275 V A 0.0000
276 L A 0.0000
277 L A 0.0000
278 L A -0.0407
279 K A -2.0023
280 N A -2.0034
281 P A -1.7639
282 E A -2.4787
283 I A -1.5758
284 K A -1.7301
285 N A -2.1310
286 S A -1.5931
287 V A 0.0000
288 V A 0.0000
289 Q A -1.9642
290 R A -2.3196
291 A A 0.0000
292 N A 0.0000
293 E A -2.1362
294 L A 0.0000
295 A A 0.0000
296 A A 0.0000
297 T A -0.3937
298 S A 0.0000
299 L A 0.0000
300 T A -0.0180
301 N A 0.0000
302 V A 0.0000
303 L A 0.0000
304 A A -0.1465
305 D A -0.3399
306 H A 0.0938
307 L A 1.0195
308 E A 0.0000
309 P A 0.0000
310 V A 0.0000
311 Y A 0.0000
312 T A 0.0000
313 I A 0.0000
314 S A 0.0000
315 F A 0.0000
316 E A -1.3200
317 G A 0.0000
318 L A 0.6783
319 A A 0.9061
1 Q A -1.8683
2 T A -1.4516
3 P A -1.4525
4 E A -2.1031
5 G A -1.8167
6 N A -1.5573
7 I A 0.6921
8 T A -0.3729
9 K A -1.4390
10 Y A 0.4443
11 L A 0.6038
12 K A -1.8130
13 S A -1.1230
14 A A -0.9368
15 Q A -2.2108
16 R A -2.5119
17 A A -1.3988
18 T A -1.2231
19 L A -0.7282
20 N A -1.1499
21 F A -0.1349
22 A A -0.2084
23 C A 0.0000
24 N A -1.5467
25 I A 0.0000
26 D A -2.9130
27 R A -3.2587
28 I A 0.0000
29 T A 0.0000
30 V A 0.0000
31 T A 0.0000
32 P A -0.6887
33 N A 0.0000
34 F A -0.9745
35 E A -2.1881
36 Q A -1.4290
37 Y A 0.1065
38 A A 0.0459
39 A A -0.1132
40 G A -0.6058
41 F A 0.0000
42 E A -1.5341
43 D A -1.2849
44 P A -0.5594
45 I A 0.0000
46 S A 0.0686
47 Q A -0.0701
48 V A 0.9194
49 E A -0.2084
50 L A 0.0000
51 E A -0.8452
52 D A -1.4746
53 H A 0.0000
54 I A 0.0000
55 G A -1.3307
56 E A -1.7967
57 P A -1.1569
58 I A 0.7849
59 N A 0.1032
60 I A 0.0000
61 E A 0.0000
62 W A 0.0000
63 A A 0.0000
64 H A 0.0000
65 A A 0.0000
66 M A 0.0560
67 Q A -0.2089
68 I A 0.0000
69 Y A 0.0000
70 F A 0.0000
71 A A 0.0000
72 S A 0.0000
73 T A 0.0000
74 D A 0.0000
75 P A 0.0000
76 R A 0.0000
77 G A 0.0000
78 Q A 0.0000
79 E A 0.0000
80 R A 0.0000
81 Q A 0.0000
82 L A 0.0000
83 G A 0.0000
84 T A 0.0000
85 L A 0.0000
86 G A 0.0000
87 G A 0.0000
88 D A 0.0000
89 L A 0.0000
90 G A 0.0000
91 E A 0.0000
92 F A 0.0000
93 L A 0.0000
94 I A 0.0000
95 V A 0.0000
96 L A 0.0000
97 A A 0.0000
98 A A 0.0000
99 I A 0.0000
100 E A 0.0000
101 A A -0.2842
102 E A -0.7906
103 T A -0.1406
104 S A 0.1579
105 V A 0.5614
106 Q A -0.3861
107 F A 0.0000
108 S A 0.0000
109 A A 0.0000
110 A A -2.0312
111 E A 0.0000
112 V A 0.0000
113 L A 0.0000
114 N A -1.4560
115 R A 0.0000
116 F A 0.0000
117 K A 0.0000
118 R A -0.5866
119 Y A 0.0000
120 L A 0.0000
121 T A 0.0000
122 V A 0.0000
123 M A 0.0000
124 S A 0.0000
125 R A 0.0000
126 D A 0.0000
127 K A 0.0000
128 F A 0.0000
129 Y A 0.0000
130 F A 0.0000
131 D A 0.0000
132 T A 0.0000
133 D A 0.0000
134 S A -0.6700
135 S A -0.6181
136 A A 0.0000
137 I A -0.7107
138 N A -1.4624
139 T A -1.0538
140 L A 0.0000
141 K A -1.5936
142 G A -1.1313
143 A A -1.0542
144 C A 0.0000
145 H A -1.2918
146 C A -1.3094
147 P A -1.5057
148 Q A -1.8980
149 L A 0.0000
150 N A -2.2083
151 I A 0.0000
152 A A -1.3606
153 D A -2.5882
154 P A 0.0000
155 P A -1.9669
156 D A -2.3610
157 S A -1.3529
158 K A -1.5076
159 K A -1.5464
160 A A -0.6377
161 I A -0.0923
162 L A 0.0000
163 R A -0.4911
164 N A -1.0707
165 T A 0.0000
166 T A 0.0000
167 H A 0.0000
168 S A 0.0000
169 A A 0.0000
170 A A -0.4891
171 A A 0.0000
172 N A 0.0000
173 G A 0.0000
174 N A 0.0000
175 E A 0.0000
176 F A 0.0000
177 F A 0.0000
178 R A -0.6223
179 K A -1.0105
180 V A 0.0000
181 L A 0.0000
182 A A -1.4397
183 E A -2.6876
184 P A 0.0000
185 E A -3.1867
186 K A -3.1038
187 Y A 0.0000
188 T A -1.2630
189 I A 0.0000
190 R A 0.0000
191 R A -1.1672
192 A A 0.0000
193 L A 0.0000
194 V A 0.0000
195 E A -0.5043
196 A A 0.0000
197 V A 0.0000
198 L A 0.0000
199 D A 0.0000
200 S A 0.0000
201 F A 0.0000
202 Y A 0.0000
203 E A -0.9456
204 V A 0.0000
205 M A 0.0000
206 W A 0.0000
207 L A -0.6778
208 K A -0.8310
209 S A -0.5216
210 D A 0.0000
211 P A -0.6830
212 L A 0.0000
213 H A 0.0000
214 R A -0.7574
215 R A 0.0000
216 I A 0.0000
217 R A 0.0000
218 F A 0.0000
219 V A 0.0000
220 L A -0.0030
221 M A 0.0000
222 K A -1.4423
223 G A -0.8418
224 V A -0.3694
225 F A -0.4520
226 A A 0.0000
227 P A 0.0000
228 K A 0.0000
229 G A 0.0000
230 F A 0.0000
231 V A 0.0000
232 M A 0.0000
233 V A 0.0000
234 K A 0.0000
235 T A 0.0000
236 P A 0.0000
237 G A -0.5981
238 Y A 0.1590
239 C A 0.0000
240 N A 0.0000
241 A A -0.0176
242 Q A -0.2336
243 L A 0.0482
244 L A 0.0000
245 A A 0.0000
246 P A 0.0000
247 L A 0.0000
248 I A 0.0000
249 S A 0.0000
250 P A 0.0000
251 E A 0.0000
252 L A 0.0000
253 C A 0.0000
254 T A -0.9602
255 K A 0.0000
256 Q A 0.0000
257 M A 0.0000
258 G A 0.0000
259 V A 0.0000
260 Y A 0.0000
261 H A 0.0000
262 G A 0.0000
263 D A 0.0000
264 A A 0.0000
265 A A 0.0000
266 V A 0.0000
267 L A 0.0000
268 L A 0.0000
269 R A 0.0000
270 T A -0.6013
271 E A 0.0000
272 M A 0.0000
273 A A 0.0000
274 G A -0.3356
275 V A 0.0000
276 L A 0.0000
277 L A 0.0000
278 L A 0.0063
279 K A -1.5218
280 N A -1.5298
281 P A -1.6398
282 E A -2.3621
283 I A -1.6445
284 K A -1.7925
285 N A -2.1367
286 S A -1.5873
287 V A 0.0000
288 V A 0.0000
289 Q A -1.8729
290 R A -1.7647
291 A A 0.0000
292 N A 0.0000
293 E A -1.4942
294 L A -0.5110
295 A A 0.0000
296 A A 0.0000
297 T A -0.6621
298 S A 0.0000
299 L A 0.0000
300 T A -0.2029
301 N A 0.0000
302 V A 0.0000
303 L A 0.0000
304 A A -0.4726
305 D A -1.4986
306 H A 0.0000
307 L A 0.1063
308 E A 0.0000
309 P A 0.0000
310 V A 0.0000
311 Y A 0.0000
312 T A 0.0000
313 I A 0.0000
314 S A 0.0000
315 F A 0.0000
316 E A -2.7090
317 G A -1.4474
318 L A 0.3153
319 A A 0.5738
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Laboratory of Theory of Biopolymers 2018