Project name: Nsp3

Status: done

Started: 2020-06-22 22:41:49
Settings
Chain sequence(s) A: RTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIK
C: TIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIK
B: TIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTI
input PDB
Selected Chain(s) A,C,B
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode Yes
Automated mutations No
Downloads Download all the data
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                                        (00:00:01)
[INFO]       CABS:     Running CABS flex simulation                                                (00:24:59)
[INFO]       Analysis: Starting Aggrescan3D on model_10.pdb                                        (07:17:32)
[INFO]       Analysis: Starting Aggrescan3D on model_7.pdb                                         (07:17:57)
[INFO]       Analysis: Starting Aggrescan3D on model_9.pdb                                         (07:18:22)
[INFO]       Analysis: Starting Aggrescan3D on model_8.pdb                                         (07:18:46)
[INFO]       Analysis: Starting Aggrescan3D on model_11.pdb                                        (07:19:11)
[INFO]       Analysis: Starting Aggrescan3D on model_6.pdb                                         (07:19:36)
[INFO]       Analysis: Starting Aggrescan3D on model_4.pdb                                         (07:20:01)
[INFO]       Analysis: Starting Aggrescan3D on model_2.pdb                                         (07:20:27)
[INFO]       Analysis: Starting Aggrescan3D on model_5.pdb                                         (07:20:51)
[INFO]       Analysis: Starting Aggrescan3D on model_1.pdb                                         (07:21:15)
[INFO]       Analysis: Starting Aggrescan3D on model_0.pdb                                         (07:21:39)
[INFO]       Analysis: Starting Aggrescan3D on model_3.pdb                                         (07:22:04)
[INFO]       Analysis: Starting Aggrescan3D on input.pdb                                           (07:22:29)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (07:23:59)
[INFO]       Movie:    Creting movie with webm format                                              (07:49:43)
[INFO]       Main:     Simulation completed successfully.                                          (07:50:07)
Show buried residues

Minimal score value
-4.252
Maximal score value
1.8778
Average score
-0.7236
Total score value
-673.6302

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
3 R A -1.8016
4 T A -1.3641
5 I A -1.6072
6 K A -2.2042
7 V A 0.0000
8 F A 0.0871
9 T A 0.0000
10 T A 0.3175
11 V A 0.0000
12 D A -0.4024
13 N A 0.5318
14 I A 1.6101
15 N A 0.8167
16 L A 1.5209
17 H A 0.6097
18 T A 0.0604
19 Q A -0.0419
20 V A -0.3617
21 V A 0.0000
22 D A -0.6914
23 M A 0.3970
24 S A -0.2961
25 M A -0.5330
26 T A 0.0000
27 Y A 0.0000
28 G A -0.9701
29 Q A -1.3471
30 Q A -0.3153
31 F A -0.0077
32 G A -0.4424
33 P A -0.4286
34 T A 0.0000
35 Y A 0.0000
36 L A -0.7432
37 D A -1.7494
38 G A -1.2266
39 A A -0.9897
40 D A -1.3953
41 V A -0.6340
42 T A -0.6502
43 K A -1.3379
44 I A -1.3700
45 K A -2.5214
46 P A -2.2071
47 H A -2.0899
48 N A -1.9915
49 S A -1.7201
50 H A -1.7694
51 E A -2.6074
52 G A -1.9433
53 K A -2.0340
54 T A -0.9404
55 F A 0.0000
56 Y A -0.4251
57 V A 0.0000
58 L A -0.2332
59 P A 0.0000
60 N A -1.3171
61 D A -2.0089
62 D A -2.2006
63 T A -1.0159
64 L A 0.0000
65 R A -0.3788
66 V A 1.0435
67 E A 0.4261
68 A A 0.0000
69 F A 1.2592
70 E A -0.4102
71 Y A -0.0038
72 Y A 0.0000
73 H A -0.7126
74 T A 0.4061
75 T A 0.0000
76 D A 0.2169
77 P A -0.2997
78 S A -0.1785
79 F A -0.0035
80 L A 0.0000
81 G A -0.5653
82 R A -1.2013
83 Y A 0.0000
84 M A -0.8346
85 S A -0.6259
86 A A 0.0000
87 L A 0.0000
88 N A -1.5197
89 H A -1.0240
90 T A 0.0000
91 K A -2.3398
92 K A -2.4669
93 W A -1.8860
94 K A -2.8684
95 Y A -1.7124
96 P A -1.2717
97 Q A -1.6410
98 V A 0.0000
99 N A -1.3873
100 G A -1.2266
101 L A -0.8085
102 T A -1.0645
103 S A 0.0000
104 I A 0.0000
105 K A -1.3916
106 W A 0.0000
107 A A -0.6168
108 D A -1.2441
109 N A 0.0000
110 N A -0.8715
111 C A -0.4629
112 Y A -0.5070
113 L A 0.0000
114 A A 0.0000
115 T A 0.0000
116 A A 0.0000
117 L A 0.0000
118 L A 0.0000
119 T A 0.0000
120 L A 0.0000
121 Q A -1.6804
122 Q A -1.4338
123 I A 0.0000
124 E A -2.3908
125 L A 0.0000
126 K A -1.9314
127 F A 0.0000
128 N A -1.6348
129 P A -1.2535
130 P A -1.4090
131 A A -1.1762
132 L A 0.0000
133 Q A -1.5272
134 D A -1.8765
135 A A 0.0000
136 Y A -1.2331
137 Y A -0.5543
138 R A -1.8337
139 A A 0.0000
140 R A -2.0361
141 A A -1.2577
142 G A -2.0128
143 E A -2.8432
144 A A 0.0000
145 A A 0.0000
146 N A -0.8707
147 F A 0.0000
148 C A 0.0000
149 A A 0.0000
150 L A 0.0000
151 I A 0.0000
152 L A 0.0000
153 A A 0.0000
154 Y A -0.5147
155 C A 0.0000
156 N A -2.1019
157 K A -2.4965
158 T A -1.7462
159 V A -1.3518
160 G A -1.4841
161 E A -1.5697
162 L A -0.7859
163 G A -1.3841
164 D A -1.3485
165 V A 0.0000
166 R A -1.6916
167 E A -1.2419
168 T A 0.0000
169 M A 0.0000
170 S A -0.9985
171 Y A -0.5923
172 L A 0.0000
173 F A 0.0000
174 Q A -1.5141
175 H A -1.1642
176 A A -1.5094
177 N A -2.0745
178 L A -1.3947
179 D A -1.9421
180 S A -1.9042
181 C A 0.0000
182 K A -2.5776
183 R A 0.0000
184 V A 0.0000
185 L A 0.0000
186 N A 0.0000
187 V A -1.1169
188 V A -1.3552
189 C A 0.0000
190 K A -1.9729
191 T A -1.2151
192 C A -1.0697
193 G A -1.7231
194 Q A -2.1619
195 Q A -2.0494
196 Q A -1.9382
197 T A -1.1339
198 T A -0.9773
199 L A -1.4191
200 K A -2.4870
201 G A -1.9034
202 V A -1.4957
203 E A -2.0291
204 A A 0.0000
205 V A 0.0000
206 M A -0.3068
207 Y A 0.0000
208 M A 0.7895
209 G A 0.1491
210 T A 0.0000
211 L A -0.0651
212 S A -0.4913
213 Y A -1.4695
214 E A -2.8670
215 Q A -2.3286
216 F A 0.0000
217 K A -2.3172
218 K A -2.9835
219 G A -1.7496
220 V A -0.4240
221 Q A -0.7744
222 I A 0.1981
223 P A -0.5844
224 C A 0.1002
225 T A -0.1124
226 C A -0.4631
227 G A -1.5656
228 K A -2.1547
229 Q A -2.1835
230 A A 0.0000
231 T A -0.8054
232 K A -0.8922
233 Y A 0.0000
234 L A 0.0000
235 V A -0.3070
236 Q A -0.6828
237 Q A 0.0000
238 E A -2.4002
239 S A 0.0000
240 P A -1.6843
241 F A 0.0000
242 V A 0.0000
243 M A 0.0000
244 M A 0.0000
245 S A -0.1076
246 A A -0.0713
247 P A -0.5588
248 P A -0.5055
249 A A -0.7704
250 Q A -1.8006
251 Y A -1.9894
252 E A -3.5939
253 L A 0.0000
254 K A -4.2349
255 H A -3.4706
256 G A -2.0687
257 T A -1.4125
258 F A 0.0000
259 T A -0.7936
260 C A 0.0000
261 A A 0.0000
262 S A 0.0000
263 E A -0.4271
264 Y A 0.1829
265 T A -0.1898
266 G A -0.7915
267 N A -0.8596
268 Y A -0.4077
269 Q A -1.2459
270 C A -0.9161
271 G A -0.9017
272 H A 0.0000
273 Y A 0.0000
274 K A -0.2198
275 H A 0.0000
276 I A 0.0000
277 T A 0.0000
278 S A -1.5764
279 K A -3.5346
280 E A -3.6560
281 T A -2.3297
282 L A 0.0000
283 Y A -1.1042
284 C A -0.4983
285 I A 0.0000
286 D A 0.2590
287 G A 0.0000
288 A A 0.1837
289 L A 1.1472
290 L A 0.6849
291 T A -0.1914
292 K A -1.6173
293 S A -2.1428
294 S A -3.1032
295 E A -4.2520
296 Y A 0.0000
297 K A -3.1285
298 G A 0.0000
299 P A -1.1368
300 I A 0.0000
301 T A -0.4410
302 D A 0.0000
303 V A 0.0000
304 F A 0.0000
305 Y A -1.2258
306 K A -2.6218
307 E A -2.5999
308 N A -1.7509
309 S A -1.1543
310 Y A 0.2860
311 T A 0.1513
312 T A 0.1035
313 T A -0.4060
314 I A -0.4431
315 K A -1.6810
4 T B -0.4315
5 I B -0.9084
6 K B -1.7110
7 V B 0.0000
8 F B 0.3779
9 T B 0.0000
10 T B 0.0000
11 V B 0.0000
12 D B -0.9423
13 N B -1.5328
14 I B -0.4100
15 N B -0.2433
16 L B 1.0387
17 H B 0.5446
18 T B 0.2424
19 Q B 0.0980
20 V B 0.6670
21 V B 0.0000
22 D B -0.4507
23 M B 0.5083
24 S B 0.1877
25 M B 0.2709
26 T B -0.5374
27 Y B 0.0000
28 G B -1.0059
29 Q B -1.7423
30 Q B -1.7166
31 F B -1.1540
32 G B -0.9163
33 P B -1.0145
34 T B 0.0000
35 Y B 0.0000
36 L B -0.8076
37 D B -2.1369
38 G B 0.0000
39 A B -1.4678
40 D B -1.9583
41 V B -0.6741
42 T B -0.5965
43 K B -0.9613
44 I B -0.5807
45 K B -1.0737
46 P B -1.1163
47 H B -1.2992
48 N B -1.0221
49 S B -1.1781
50 H B 0.0000
51 E B -2.3512
52 G B -1.7687
53 K B -1.5936
54 T B -0.7818
55 F B 0.0000
56 Y B 0.0000
57 V B 0.0000
58 L B -0.1883
59 P B -0.7775
60 N B -1.6342
61 D B -2.2043
62 D B -2.1600
63 T B -0.9108
64 L B 0.0000
65 R B -1.0229
66 V B 0.4630
67 E B -0.0859
68 A B 0.0000
69 F B 0.8339
70 E B -0.5901
71 Y B -0.2664
72 Y B 0.0000
73 H B -1.3251
74 T B 0.0000
75 T B 0.0000
76 D B -1.4459
77 P B -0.5435
78 S B -0.6921
79 F B 0.0000
80 L B 0.0000
81 G B -1.3260
82 R B -2.3602
83 Y B 0.0000
84 M B -1.1310
85 S B -1.3896
86 A B 0.0000
87 L B -1.6607
88 N B -2.2685
89 H B -1.8166
90 T B 0.0000
91 K B -3.1045
92 K B -2.7861
93 W B -1.7688
94 K B -2.7886
95 Y B 0.0000
96 P B -1.1752
97 Q B -1.2398
98 V B 0.1209
99 N B -0.9398
100 G B -1.3521
101 L B -0.7990
102 T B 0.0000
103 S B 0.0000
104 I B 0.0000
105 K B -0.7704
106 W B 0.0000
107 A B 0.0000
108 D B -1.2295
109 N B 0.0000
110 N B -0.9543
111 C B -0.4832
112 Y B 0.0000
113 L B 0.0000
114 A B 0.0000
115 T B 0.0000
116 A B 0.0000
117 L B 0.0000
118 L B 0.0000
119 T B 0.0000
120 L B 0.0000
121 Q B -1.0020
122 Q B -0.6505
123 I B -0.7232
124 E B -1.4308
125 L B -1.2450
126 K B -1.6183
127 F B 0.0000
128 N B -1.6559
129 P B 0.0000
130 P B -1.2743
131 A B 0.0000
132 L B 0.0000
133 Q B -1.3785
134 D B -1.4110
135 A B 0.0000
136 Y B 0.0000
137 Y B -0.7436
138 R B -1.9759
139 A B 0.0000
140 R B -2.1361
141 A B -1.4656
142 G B -1.6286
143 E B -1.8210
144 A B 0.0000
145 A B 0.0000
146 N B -1.0238
147 F B 0.0000
148 C B 0.0000
149 A B 0.0000
150 L B 0.0000
151 I B 0.0000
152 L B 0.0000
153 A B 0.0000
154 Y B 0.0000
155 C B 0.0000
156 N B -1.6185
157 K B -2.1760
158 T B -1.2686
159 V B 0.0000
160 G B -1.0436
161 E B -1.1919
162 L B 0.0000
163 G B 0.0000
164 D B -0.7766
165 V B -0.2217
166 R B -0.4211
167 E B -0.5420
168 T B 0.0000
169 M B 0.0000
170 S B -0.4666
171 Y B 0.0379
172 L B 0.0000
173 F B 0.0000
174 Q B -1.2016
175 H B -1.5657
176 A B 0.0000
177 N B -2.1864
178 L B -1.3650
179 D B -2.2070
180 S B -1.8107
181 C B 0.0000
182 K B -1.7906
183 R B 0.0000
184 V B 0.0000
185 L B 0.0000
186 N B 0.0000
187 V B -0.3760
188 V B -0.1026
189 C B -1.0379
190 K B -1.7651
191 T B -0.9644
192 C B -0.7864
193 G B -1.2672
194 Q B -1.3155
195 Q B -1.5373
196 Q B -1.2498
197 T B -0.7610
198 T B -1.0063
199 L B -1.1338
200 K B -2.0052
201 G B -1.7566
202 V B -1.2796
203 E B -2.0324
204 A B 0.0000
205 V B 0.0000
206 M B 0.0480
207 Y B 0.4486
208 M B 0.9780
209 G B 0.4408
210 T B 0.2765
211 L B -0.0397
212 S B 0.0000
213 Y B -0.9124
214 E B -2.0680
215 Q B -1.2505
216 F B 0.0000
217 K B -1.7737
218 K B -2.3895
219 G B -1.2243
220 V B 0.4097
221 Q B -0.3495
222 I B 0.7867
223 P B -0.2102
229 Q B -1.1595
230 A B 0.0000
231 T B -0.4461
232 K B -0.4812
233 Y B -0.4958
234 L B 0.0000
235 V B 0.0000
236 Q B -0.3093
237 Q B 0.0000
238 E B -1.4754
239 S B -1.5191
240 P B -1.7295
241 F B 0.0000
242 V B 0.0000
243 M B 0.0000
244 M B 0.0000
245 S B 0.0000
246 A B 0.0000
247 P B -0.3826
248 P B -0.6595
249 A B -0.8532
250 Q B -1.8637
251 Y B 0.0000
252 E B -2.0001
253 L B 0.0000
254 K B -2.4988
255 H B -1.8946
256 G B -1.4597
257 T B -1.5541
258 F B 0.0000
259 T B -0.6946
260 C B 0.0000
261 A B 0.0000
262 S B 0.0000
263 E B 0.0000
264 Y B -0.1867
265 T B -0.2704
266 G B -0.3255
267 N B -0.0933
268 Y B 0.4404
269 Q B -0.0748
270 C B -0.3581
271 G B -0.3879
272 H B -0.5710
273 Y B 0.0000
274 K B -0.6910
275 H B 0.0000
276 I B 0.0000
277 T B -0.5730
278 S B -1.1522
279 K B -2.3018
280 E B -2.5833
281 T B -1.6898
282 L B 0.0000
283 Y B -0.1141
284 C B 0.0000
285 I B 0.0000
286 D B 0.3786
287 G B 0.2994
288 A B 0.8536
289 L B 1.8778
290 L B 1.7916
291 T B 0.3664
292 K B -1.1227
293 S B -1.3664
294 S B -1.7476
295 E B -2.3566
296 Y B -0.9282
297 K B -2.1173
298 G B -1.5434
299 P B -1.1048
300 I B 0.0000
301 T B 0.0000
302 D B 0.0000
303 V B 0.0000
304 F B 0.0000
305 Y B 0.0000
306 K B -2.2186
307 E B -2.5688
308 N B 0.0000
309 S B -0.5909
310 Y B 0.5772
311 T B 0.1061
312 T B 0.5246
313 T B 0.8540
314 I B 1.6891
4 T C -1.1778
5 I C 0.0000
6 K C -1.9909
7 V C 0.0000
8 F C 0.0131
9 T C 0.0000
10 T C 0.0000
11 V C 0.0000
12 D C 0.0000
13 N C -0.5639
14 I C -0.1595
15 N C -0.3954
16 L C 0.6265
17 H C -0.3697
18 T C -0.1880
19 Q C -0.3298
20 V C 0.3530
21 V C 0.0000
22 D C -1.4332
23 M C -0.3455
24 S C -0.5309
25 M C -0.7704
26 T C -0.7111
27 Y C -0.7548
28 G C -1.0230
29 Q C -1.7570
30 Q C -1.5688
31 F C 0.0000
32 G C -0.8936
33 P C -0.9683
34 T C 0.0000
35 Y C 0.0000
36 L C -1.1536
37 D C -2.0952
38 G C -1.9942
39 A C -1.5980
40 D C -2.2841
41 V C -0.9879
42 T C -0.6240
43 K C -0.6351
44 I C 0.3956
45 K C -0.9283
46 P C -1.0254
47 H C -1.7847
48 N C -2.1614
49 S C -1.4781
50 H C -2.5039
51 E C -3.2226
52 G C -2.3788
53 K C -2.4448
54 T C -1.0569
55 F C 0.0000
56 Y C -0.2516
57 V C 0.0000
58 L C 0.0000
59 P C -1.0418
60 N C -1.5233
61 D C -1.8275
62 D C -2.2090
63 T C -0.7066
64 L C -0.4801
65 R C -0.5998
66 V C 1.1290
67 E C 0.0000
68 A C 0.0000
69 F C 1.1645
70 E C -0.3994
71 Y C 0.0000
72 Y C 1.1198
73 H C 0.0000
74 T C 0.5798
75 T C 0.0000
76 D C 0.0000
77 P C -0.4452
78 S C -0.4885
79 F C -0.2788
80 L C 0.0000
81 G C -0.9646
82 R C -1.2666
83 Y C 0.0000
84 M C 0.0000
85 S C -1.1911
86 A C 0.0000
87 L C 0.0000
88 N C -2.0290
89 H C 0.0000
90 T C 0.0000
91 K C -2.6344
92 K C -2.5868
93 W C -1.7558
94 K C -2.1598
95 Y C -1.1634
96 P C -1.2016
97 Q C -1.9580
98 V C 0.0000
99 N C -1.5574
100 G C -1.6232
101 L C -1.1623
102 T C 0.0000
103 S C 0.0000
104 I C 0.0000
105 K C 0.0000
106 W C 0.0000
107 A C 0.0000
108 D C 0.0000
109 N C -0.4764
110 N C -0.5220
111 C C 0.0000
112 Y C 0.0000
113 L C 0.0000
114 A C 0.0000
115 T C 0.0000
116 A C 0.0000
117 L C 0.0000
118 L C 0.0000
119 T C 0.0000
120 L C 0.0000
121 Q C -1.6891
122 Q C -2.2205
123 I C 0.0000
124 E C -2.6861
125 L C 0.0000
126 K C -1.7374
127 F C 0.0000
128 N C -1.5273
129 P C -0.9187
130 P C -0.5899
131 A C 0.0000
132 L C 0.0000
133 Q C -0.8349
134 D C -0.7497
135 A C 0.0000
136 Y C 0.0000
137 Y C -0.2290
138 R C -1.8227
139 A C 0.0000
140 R C -2.4645
141 A C -1.5822
142 G C -1.7334
143 E C -2.5509
144 A C 0.0000
145 A C 0.0000
146 N C -1.0151
147 F C 0.0000
148 C C 0.0000
149 A C 0.0000
150 L C 0.0000
151 I C 0.0000
152 L C 0.0000
153 A C 0.0000
154 Y C 0.1196
155 C C 0.0000
156 N C -0.6279
157 K C -1.2542
158 T C -0.5528
159 V C 0.7903
160 G C -0.0988
161 E C -0.5921
162 L C -0.0599
163 G C 0.0000
164 D C -1.1409
165 V C 0.0000
166 R C -1.1602
167 E C -0.8700
168 T C 0.0000
169 M C 0.0000
170 S C -0.6462
171 Y C -0.1692
172 L C 0.0000
173 F C 0.0000
174 Q C -1.5819
175 H C -1.2118
176 A C -1.8785
177 N C -2.5470
178 L C -2.0114
179 D C -2.1636
180 S C -1.8204
181 C C 0.0000
182 K C -2.0776
183 R C 0.0000
184 V C 0.0000
185 L C 0.0000
186 N C 0.0000
187 V C -0.3548
188 V C -0.4173
189 C C -1.4939
190 K C -2.4168
191 T C -1.1976
192 C C -0.7380
193 G C -1.0985
194 Q C -1.1999
195 Q C -1.2658
196 Q C -1.5504
197 T C -0.6982
198 T C -1.1531
199 L C -1.5453
200 K C -2.4121
201 G C -2.2993
202 V C -1.5863
203 E C -2.3412
204 A C 0.0000
205 V C 0.0000
206 M C -0.0338
207 Y C 0.5857
208 M C 1.1748
209 G C 0.6105
210 T C -0.1226
211 L C 0.0000
212 S C 0.0000
213 Y C 0.0000
214 E C -2.5484
215 Q C -2.6819
216 F C 0.0000
217 K C -2.2005
218 K C -2.7371
219 G C -1.6203
220 V C -0.6491
221 Q C -0.8166
222 I C -0.3143
223 P C -0.9583
224 C C -1.0414
225 T C -0.9214
226 C C -1.0561
227 G C -2.0221
228 K C -2.7842
229 Q C -2.4895
230 A C 0.0000
231 T C -0.6603
232 K C 0.0000
233 Y C -0.3984
234 L C 0.0000
235 V C 0.0000
236 Q C -0.6242
237 Q C 0.0000
238 E C -1.6650
239 S C 0.0000
240 P C -1.9237
241 F C -1.3550
242 V C 0.0000
243 M C 0.0000
244 M C 0.0000
245 S C 0.0000
246 A C -0.1523
247 P C -0.3780
248 P C -0.6942
249 A C -1.1268
250 Q C -2.0416
251 Y C -1.9703
252 E C -2.9817
253 L C -2.1881
254 K C -2.7085
255 H C -1.5859
256 G C -1.2016
257 T C -1.0596
258 F C -0.7038
259 T C -0.9305
260 C C 0.0000
261 A C 0.0000
262 S C 0.0000
263 E C -0.4210
264 Y C -0.2040
265 T C -0.3923
266 G C -0.7423
267 N C -0.6693
268 Y C -0.3026
269 Q C -1.0242
270 C C -0.7733
271 G C -0.7405
272 H C -0.5990
273 Y C -0.4621
274 K C -0.5885
275 H C 0.0000
276 I C 0.0000
277 T C -0.3503
278 S C -0.4569
279 K C 0.0000
280 E C -2.5169
281 T C -1.6273
282 L C 0.0000
283 Y C -0.1451
284 C C -0.1702
285 I C 0.0000
286 D C -0.2681
287 G C 0.0000
288 A C 0.2971
289 L C 1.1145
290 L C 0.5519
291 T C -0.2700
292 K C -1.2614
293 S C -1.5457
294 S C -2.2709
295 E C -3.0152
296 Y C -2.6990
297 K C -3.0960
298 G C 0.0000
299 P C -1.1764
300 I C 0.0000
301 T C 0.0000
302 D C 0.0000
303 V C 0.0000
304 F C 0.0000
305 Y C -0.9004
306 K C -2.6992
307 E C -2.7205
308 N C -1.6700
309 S C -1.1349
310 Y C -0.3639
311 T C -0.1189
312 T C -0.0603
313 T C 0.0242
314 I C 0.1529
315 K C -1.5082
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CABS-flex predictions of flexibility of input structure

In dynamic mode, A3D analysis is performed on the set of models reflecting fluctuations of the input structure (predicted by CABS-flex method, models are numbered from 0 to 11) and the input model. Their A3D scores are provided below in the table.
The right panel presents comparison of the most aggregation prone model (with the highest A3D score, -0.7236 in this case) with the input model (the most aggregation prone model in blue, input in red) and RMSF plot which shows the extent of residue fluctuations in Angstroms (predicted by CABS-flex).

Model
Average A3D Score
model_1 -0.7236 View CSV PDB
model_9 -0.7543 View CSV PDB
model_8 -0.7548 View CSV PDB
model_10 -0.769 View CSV PDB
model_3 -0.7715 View CSV PDB
model_4 -0.7795 View CSV PDB
model_7 -0.7838 View CSV PDB
model_5 -0.7844 View CSV PDB
model_6 -0.7936 View CSV PDB
model_11 -0.8019 View CSV PDB
model_2 -0.8076 View CSV PDB
model_0 -0.8143 View CSV PDB
input -0.8395 View CSV PDB
 

Laboratory of Theory of Biopolymers 2018