Project name: b643ab5a2153bbd

Status: done

Started: 2024-12-06 07:52:45
Settings
Chain sequence(s) A: PVDVSVSIFINKIYGVNTLEQTYKVDGYIVAQWTGKPRKTPGDKPLIVENTQIERWINNGLWVPALEFINVVGSPDTGNKRLMLFPDGRVIYNARFLGSFSNDMDFRLFPFDRQQFVLELEPFSYNNQQLRFSDIQVYTENIDNEEIDEWWIRGKASTHISDIRYDHLSSVQPNQNEFSRITVRIDAVRNPSYYLWSFILPLGLIIAASWSVFWLESFSERLQTSFTLMLTVVAYAFYTSNILPRLPYTTVIDQMIIAGYGSIFAAILLIIFAHHRQANGVEDDLLIQRCRLAFPLGFLAIGCVLVI
C: PVDVSVSIFINKIYGVNTLEQTYKVDGYIVAQWTGKPRKTPGDKPLIVENTQIERWINNGLWVPALEFINVVGSPDTGNKRLMLFPDGRVIYNARFLGSFSNDMDFRLFPFDRQQFVLELEPFSYNNQQLRFSDIQVYTENIDNEEIDEWWIRGKASTHISDIRYDHLSSVQPNQNEFSRITVRIDAVRNPSYYLWSFILPLGLIIAASWSVFWLESFSERLQTSFTLMLTVVAYAFYTSNILPRLPYTTVIDQMIIAGYGSIFAAILLIIFAHHRQANGVEDDLLIQRCRLAFPLGFLAIGCVLVI
B: PVDVSVSIFINKIYGVNTLEQTYKVDGYIVAQWTGKPRKTPGDKPLIVENTQIERWINNGLWVPALEFINVVGSPDTGNKRLMLFPDGRVIYNARFLGSFSNDMDFRLFPFDRQQFVLELEPFSYNNQQLRFSDIQVYTENIDNEEIDEWWIRGKASTHISDIRYDHLSSVQPNQNEFSRITVRIDAVRNPSYYLWSFILPLGLIIAASWSVFWLESFSERLQTSFTLMLTVVAYAFYTSNILPRLPYTTVIDQMIIAGYGSIFAAILLIIFAHHRQANGVEDDLLIQRCRLAFPLGFLAIGCVLVI
E: PVDVSVSIFINKIYGVNTLEQTYKVDGYIVAQWTGKPRKTPGDKPLIVENTQIERWINNGLWVPALEFINVVGSPDTGNKRLMLFPDGRVIYNARFLGSFSNDMDFRLFPFDRQQFVLELEPFSYNNQQLRFSDIQVYTENIDNEEIDEWWIRGKASTHISDIRYDHLSSVQPNQNEFSRITVRIDAVRNPSYYLWSFILPLGLIIAASWSVFWLESFSERLQTSFTLMLTVVAYAFYTSNILPRLPYTTVIDQMIIAGYGSIFAAILLIIFAHHRQANGVEDDLLIQRCRLAFPLGFLAIGCVLVI
D: PVDVSVSIFINKIYGVNTLEQTYKVDGYIVAQWTGKPRKTPGDKPLIVENTQIERWINNGLWVPALEFINVVGSPDTGNKRLMLFPDGRVIYNARFLGSFSNDMDFRLFPFDRQQFVLELEPFSYNNQQLRFSDIQVYTENIDNEEIDEWWIRGKASTHISDIRYDHLSSVQPNQNEFSRITVRIDAVRNPSYYLWSFILPLGLIIAASWSVFWLESFSERLQTSFTLMLTVVAYAFYTSNILPRLPYTTVIDQMIIAGYGSIFAAILLIIFAHHRQANGVEDDLLIQRCRLAFPLGFLAIGCVLVI
G: PVDVSVSIFINKIYGVNTLEQTYKVDGYIVAQWTGKPRKTPGDKPLIVENTQIERWINNGLWVPALEFINVVGSPDTGNKRLMLFPDGRVIYNARFLGSFSNDMDFRLFPFDRQQFVLELEPFSYNNQQLRFSDIQVYTENIDNEEIDEWWIRGKASTHISDIRYDHLSSVQPNQNEFSRITVRIDAVRNPSYYLWSFILPLGLIIAASWSVFWLESFSERLQTSFTLMLTVVAYAFYTSNILPRLPYTTVIDQMIIAGYGSIFAAILLIIFAHHRQANGVEDDLLIQRCRLAFPLGFLAIGCVLVI
F: PVDVSVSIFINKIYGVNTLEQTYKVDGYIVAQWTGKPRKTPGDKPLIVENTQIERWINNGLWVPALEFINVVGSPDTGNKRLMLFPDGRVIYNARFLGSFSNDMDFRLFPFDRQQFVLELEPFSYNNQQLRFSDIQVYTENIDNEEIDEWWIRGKASTHISDIRYDHLSSVQPNQNEFSRITVRIDAVRNPSYYLWSFILPLGLIIAASWSVFWLESFSERLQTSFTLMLTVVAYAFYTSNILPRLPYTTVIDQMIIAGYGSIFAAILLIIFAHHRQANGVEDDLLIQRCRLAFPLGFLAIGCVLVI
I: PVDVSVSIFINKIYGVNTLEQTYKVDGYIVAQWTGKPRKTPGDKPLIVENTQIERWINNGLWVPALEFINVVGSPDTGNKRLMLFPDGRVIYNARFLGSFSNDMDFRLFPFDRQQFVLELEPFSYNNQQLRFSDIQVYTENIDNEEIDEWWIRGKASTHISDIRYDHLSSVQPNQNEFSRITVRIDAVRNPSYYLWSFILPLGLIIAASWSVFWLESFSERLQTSFTLMLTVVAYAFYTSNILPRLPYTTVIDQMIIAGYGSIFAAILLIIFAHHRQANGVEDDLLIQRCRLAFPLGFLAIGCVLVI
H: PVDVSVSIFINKIYGVNTLEQTYKVDGYIVAQWTGKPRKTPGDKPLIVENTQIERWINNGLWVPALEFINVVGSPDTGNKRLMLFPDGRVIYNARFLGSFSNDMDFRLFPFDRQQFVLELEPFSYNNQQLRFSDIQVYTENIDNEEIDEWWIRGKASTHISDIRYDHLSSVQPNQNEFSRITVRIDAVRNPSYYLWSFILPLGLIIAASWSVFWLESFSERLQTSFTLMLTVVAYAFYTSNILPRLPYTTVIDQMIIAGYGSIFAAILLIIFAHHRQANGVEDDLLIQRCRLAFPLGFLAIGCVLVI
J: PVDVSVSIFINKIYGVNTLEQTYKVDGYIVAQWTGKPRKTPGDKPLIVENTQIERWINNGLWVPALEFINVVGSPDTGNKRLMLFPDGRVIYNARFLGSFSNDMDFRLFPFDRQQFVLELEPFSYNNQQLRFSDIQVYTENIDNEEIDEWWIRGKASTHISDIRYDHLSSVQPNQNEFSRITVRIDAVRNPSYYLWSFILPLGLIIAASWSVFWLESFSERLQTSFTLMLTVVAYAFYTSNILPRLPYTTVIDQMIIAGYGSIFAAILLIIFAHHRQANGVEDDLLIQRCRLAFPLGFLAIGCVLVI
input PDB
Selected Chain(s) A,C,B,E,D,G,F,I,H,J
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]                                                (00:00:00)
[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                                        (00:00:07)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:25:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:27:36)
Show buried residues

Minimal score value
-3.6845
Maximal score value
4.7087
Average score
-0.378
Total score value
-1160.3654

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
11 P A -0.7108
12 V A -0.8014
13 D A -1.8695
14 V A 0.0000
15 S A 0.0000
16 V A 0.0000
17 S A -0.3370
18 I A 0.0000
19 F A 0.0803
20 I A 0.0000
21 N A -0.4863
22 K A -0.5630
23 I A -0.1208
24 Y A -0.3348
25 G A -0.3443
26 V A -0.1613
27 N A -0.5918
28 T A -0.2747
29 L A 0.0554
30 E A -0.8392
31 Q A -0.9369
32 T A 0.0000
33 Y A 0.0000
34 K A -0.6955
35 V A 0.0000
36 D A 0.0000
37 G A 0.0000
38 Y A 0.0852
39 I A 0.0000
40 V A 0.0200
41 A A 0.0000
42 Q A -0.8198
43 W A 0.0000
44 T A -1.3945
45 G A -1.7635
46 K A -2.5238
47 P A -2.4877
48 R A -2.5407
49 K A -2.8181
50 T A 0.0000
51 P A -1.8007
52 G A -2.2384
53 D A -3.4720
54 K A -2.9884
55 P A -1.8769
56 L A -0.6225
57 I A 0.1371
58 V A 0.0000
59 E A -0.7266
60 N A -1.1961
61 T A -1.1618
62 Q A -1.1490
63 I A 0.0000
64 E A -1.8255
65 R A -2.0113
66 W A -0.9762
67 I A -0.9420
68 N A -1.8639
69 N A -1.8322
70 G A -1.0847
71 L A -0.2993
72 W A 0.3539
73 V A 0.4764
74 P A 0.0000
75 A A 0.0867
76 L A 0.2964
77 E A 0.0000
78 F A 0.0000
79 I A 0.0403
80 N A -0.2342
81 V A 0.0000
82 V A -0.2912
83 G A -0.5143
84 S A -0.7441
85 P A -0.7039
86 D A -1.0734
87 T A -0.8161
88 G A -0.8045
89 N A -0.8199
90 K A -1.0277
91 R A 0.0000
92 L A 0.0000
93 M A 0.0000
94 L A 0.0000
95 F A 0.0000
96 P A -2.7736
97 D A -2.7949
98 G A 0.0000
99 R A -1.7455
100 V A 0.0000
101 I A 0.0000
102 Y A 0.0629
103 N A 0.0000
104 A A 0.0000
105 R A 0.0000
106 F A 0.0000
107 L A -0.4592
108 G A 0.0000
109 S A -0.4651
110 F A 0.0000
111 S A -0.8104
112 N A -1.4353
113 D A -2.5029
114 M A 0.0000
115 D A -2.1240
116 F A 0.0000
117 R A -1.0758
118 L A 0.7165
119 F A 0.0000
120 P A 0.0000
121 F A 0.5906
122 D A 0.0000
123 R A -1.9921
124 Q A 0.0000
125 Q A -1.9539
126 F A 0.0000
127 V A 0.0000
128 L A 0.0000
129 E A -0.4823
130 L A 0.0000
131 E A 0.0000
132 P A 0.0000
133 F A 0.0000
134 S A 0.0000
135 Y A -0.3748
136 N A 0.0000
137 N A -1.4600
138 Q A 0.0000
139 Q A -1.7344
140 L A 0.0000
141 R A -1.6314
142 F A -0.1241
143 S A -0.4888
144 D A -1.2948
145 I A -0.8072
146 Q A -0.3301
147 V A 0.0000
148 Y A 0.1769
149 T A -1.2694
150 E A -2.6179
151 N A -2.3148
152 I A -0.5453
153 D A -2.5732
154 N A -3.1790
155 E A -2.4453
156 E A -2.7996
157 I A -2.5136
158 D A -2.2314
159 E A -1.1292
160 W A -0.8375
161 W A -1.3030
162 I A -1.5166
163 R A -2.8222
164 G A -2.8958
165 K A -2.8177
166 A A -1.8922
167 S A -1.5466
168 T A -1.0473
169 H A -0.9491
170 I A -0.4202
171 S A -1.2090
172 D A -2.5822
173 I A -2.0949
174 R A -3.3111
175 Y A -2.3530
176 D A -2.7502
177 H A -1.9088
178 L A -1.0901
179 S A -0.9364
180 S A -1.2356
181 V A 0.0000
182 Q A -1.6179
183 P A -1.3830
184 N A -2.1506
185 Q A -2.4109
186 N A -2.9790
187 E A -3.5798
188 F A 0.0000
189 S A 0.0000
190 R A -0.9706
191 I A 0.0000
192 T A 0.0000
193 V A 0.0000
194 R A -1.9237
195 I A 0.0000
196 D A -2.4649
197 A A 0.0000
198 V A -0.8904
199 R A 0.0000
200 N A 0.0000
201 P A 0.2375
202 S A 0.2381
203 Y A 0.4378
204 Y A 1.0517
205 L A 1.5509
206 W A 1.5618
207 S A 0.0000
208 F A 0.0000
209 I A 1.1309
210 L A 1.1151
211 P A 0.0000
212 L A 0.0000
213 G A 0.2148
214 L A 0.3549
215 I A 0.0000
216 I A 0.0000
217 A A 0.1827
218 A A 0.0000
219 S A 0.0000
220 W A 0.2344
221 S A 0.2988
222 V A 0.0000
223 F A 0.0000
224 W A -0.7827
225 L A 0.0000
226 E A -1.8810
227 S A -1.1234
228 F A 0.0000
229 S A -0.9023
230 E A -0.9346
231 R A 0.0000
232 L A 0.0000
233 Q A -0.5316
234 T A 0.0000
235 S A 0.0000
236 F A 0.0000
237 T A -0.0796
238 L A 0.0000
239 M A 0.0000
240 L A 0.0000
241 T A 0.0000
242 V A 0.0000
243 V A 0.0000
244 A A 0.0352
245 Y A 0.0000
246 A A 0.0000
247 F A 0.0000
248 Y A 0.0000
249 T A 0.0000
250 S A -0.1683
251 N A -0.1610
252 I A -0.0650
253 L A 0.0000
254 P A -0.2901
255 R A -0.6282
256 L A 0.0000
257 P A -0.7434
258 Y A 0.0000
259 T A -0.0545
260 T A 0.0000
261 V A 0.7704
262 I A 0.0000
263 D A -0.0659
264 Q A 0.0576
265 M A 0.1214
266 I A 0.0000
267 I A 0.0000
268 A A 0.2631
269 G A 0.0000
270 Y A 0.0000
271 G A 0.0372
272 S A 0.2698
273 I A 0.0000
274 F A 0.7051
275 A A 0.8054
276 A A 0.0000
277 I A 0.0000
278 L A 1.9830
279 L A 1.0733
280 I A 0.0000
281 I A 0.5821
282 F A 0.2256
283 A A 0.0000
284 H A -1.1222
285 H A -2.0961
286 R A -2.7283
287 Q A -2.2055
288 A A -1.6364
289 N A -2.0223
290 G A -1.2780
291 V A -0.2814
292 E A -2.0381
293 D A -1.2213
294 D A -0.4764
295 L A 1.2724
296 L A 1.6753
297 I A 0.4307
298 Q A -0.4361
299 R A -0.9968
300 C A -0.1168
301 R A -0.5331
302 L A 1.1780
303 A A 0.9254
304 F A 0.9844
305 P A 1.4557
306 L A 2.5212
307 G A 1.8501
308 F A 2.5225
309 L A 3.1395
310 A A 2.7640
311 I A 3.7654
312 G A 3.3064
313 C A 3.6771
314 V A 4.7045
315 L A 3.9213
316 V A 4.2416
317 I A 3.8417
11 P B -0.5514
12 V B -0.6591
13 D B -1.8687
14 V B 0.0000
15 S B 0.0000
16 V B 0.0000
17 S B -0.5801
18 I B 0.0000
19 F B 0.0000
20 I B 0.0000
21 N B -0.3098
22 K B -0.4545
23 I B -0.0366
24 Y B -0.2010
25 G B -0.2825
26 V B -0.0566
27 N B -0.4489
28 T B -0.0834
29 L B 0.3718
30 E B -0.6453
31 Q B -0.7769
32 T B 0.0000
33 Y B 0.0000
34 K B -0.5468
35 V B 0.0000
36 D B 0.0000
37 G B 0.0000
38 Y B -0.0266
39 I B 0.0000
40 V B 0.0000
41 A B 0.0000
42 Q B -1.0002
43 W B 0.0000
44 T B -1.6162
45 G B -1.9053
46 K B -2.5963
47 P B -2.5412
48 R B -2.5737
49 K B -2.7895
50 T B 0.0000
51 P B -1.7886
52 G B -2.2305
53 D B -3.4526
54 K B -2.9717
55 P B -1.9071
56 L B -0.5750
57 I B 0.1559
58 V B 0.0000
59 E B -0.7281
60 N B -1.2276
61 T B -1.1960
62 Q B -1.1694
63 I B 0.0000
64 E B -1.8742
65 R B -2.0996
66 W B -0.9453
67 I B -0.7994
68 N B -1.7292
69 N B -1.8065
70 G B -1.0344
71 L B -0.2357
72 W B 0.4027
73 V B 0.4731
74 P B 0.0000
75 A B 0.0247
76 L B 0.2943
77 E B 0.0000
78 F B 0.0000
79 I B 0.0573
80 N B 0.0000
81 V B 0.0000
82 V B -0.2024
83 G B -0.4339
84 S B -0.6964
85 P B -0.6924
86 D B -1.0850
87 T B -0.7582
88 G B -0.7426
89 N B -0.7219
90 K B -0.8658
91 R B 0.0000
92 L B 0.0000
93 M B 0.0000
94 L B 0.0000
95 F B 0.0000
96 P B -2.8234
97 D B -2.8395
98 G B 0.0000
99 R B -2.2636
100 V B 0.0000
101 I B 0.0000
102 Y B 0.0043
103 N B 0.0000
104 A B 0.0000
105 R B 0.0000
106 F B 0.0000
107 L B -0.4395
108 G B 0.0000
109 S B -0.3849
110 F B 0.0000
111 S B -0.7558
112 N B -1.3786
113 D B -2.4021
114 M B 0.0000
115 D B -1.8269
116 F B 0.0000
117 R B -0.6237
118 L B 1.1205
119 F B 0.0000
120 P B 0.0000
121 F B 1.5016
122 D B 0.0000
123 R B -1.3265
124 Q B 0.0000
125 Q B -1.3501
126 F B 0.0000
127 V B 0.0000
128 L B 0.0000
129 E B -0.4481
130 L B 0.0000
131 E B 0.0000
132 P B 0.0000
133 F B 0.0000
134 S B 0.0000
135 Y B -0.2165
136 N B -1.3011
137 N B -1.1567
138 Q B 0.0000
139 Q B -1.5600
140 L B 0.0000
141 R B -2.0844
142 F B -0.8858
143 S B 0.0000
144 D B -1.2456
145 I B 0.0000
146 Q B -0.2917
147 V B -0.0536
148 Y B 0.5221
149 T B -0.8759
150 E B -1.8150
151 N B -0.6952
152 I B 0.2643
153 D B -2.3202
154 N B -3.0784
155 E B -2.2861
156 E B -2.7785
157 I B 0.0000
158 D B -2.2804
159 E B -1.0828
160 W B -0.5909
161 W B -0.6613
162 I B -0.1723
163 R B -0.9123
164 G B 0.0000
165 K B -1.5319
166 A B 0.0000
167 S B 0.0000
168 T B -0.8108
169 H B -0.4956
170 I B 0.0000
171 S B 0.0000
172 D B -1.7591
173 I B -1.6092
174 R B -2.7050
175 Y B -1.9091
176 D B -2.4752
177 H B -1.7170
178 L B -0.9073
179 S B -0.9656
180 S B -1.2220
181 V B 0.0000
182 Q B -1.7095
183 P B -1.4698
184 N B -2.2655
185 Q B -2.5730
186 N B -2.6282
187 E B -2.7122
188 F B 0.0000
189 S B 0.0000
190 R B -0.7343
191 I B 0.0000
192 T B -0.4257
193 V B 0.0000
194 R B -1.3213
195 I B 0.0000
196 D B -1.2027
197 A B 0.0000
198 V B -0.3053
199 R B 0.0000
200 N B 0.0000
201 P B 0.4933
202 S B 0.3387
203 Y B 0.4405
204 Y B 1.1320
205 L B 1.5753
206 W B 1.4992
207 S B 0.0000
208 F B 0.0000
209 I B 1.1785
210 L B 1.1332
211 P B 0.0000
212 L B 0.0000
213 G B 0.2334
214 L B 0.3742
215 I B 0.0000
216 I B 0.0000
217 A B 0.1858
218 A B 0.0000
219 S B 0.0000
220 W B 0.3828
221 S B 0.0000
222 V B 0.0000
223 F B 0.0000
224 W B -0.6110
225 L B 0.0000
226 E B -1.8391
227 S B -1.0919
228 F B 0.0000
229 S B -0.9076
230 E B -0.9355
231 R B 0.0000
232 L B 0.0000
233 Q B -0.5666
234 T B 0.0000
235 S B 0.0000
236 F B 0.0000
237 T B -0.0674
238 L B 0.0000
239 M B 0.0000
240 L B 0.1487
241 T B 0.0000
242 V B 0.0000
243 V B 0.0000
244 A B 0.0500
245 Y B 0.0000
246 A B 0.0000
247 F B 0.0000
248 Y B 0.0000
249 T B 0.0000
250 S B -0.1673
251 N B -0.1540
252 I B -0.0706
253 L B 0.0000
254 P B -0.2323
255 R B -0.5393
256 L B 0.0000
257 P B -0.6610
258 Y B 0.0000
259 T B 0.0016
260 T B 0.0000
261 V B 1.2174
262 I B 0.0000
263 D B -0.0108
264 Q B 0.0589
265 M B 0.1469
266 I B 0.0000
267 I B 0.0000
268 A B 0.1484
269 G B 0.0000
270 Y B 0.0000
271 G B 0.0264
272 S B 0.0000
273 I B 0.0000
274 F B 0.7132
275 A B 0.8128
276 A B 0.0000
277 I B 0.0000
278 L B 2.1234
279 L B 1.3405
280 I B 0.0000
281 I B 0.9802
282 F B 0.9280
283 A B 0.0000
284 H B 0.0000
285 H B -1.3347
286 R B -2.2474
287 Q B -1.8571
288 A B -1.4827
289 N B -1.8516
290 G B -1.0240
291 V B -0.0473
292 E B -1.7680
293 D B -0.8179
294 D B -0.2082
295 L B 1.3489
296 L B 1.7007
297 I B 0.6171
298 Q B -0.2137
299 R B -0.7711
300 C B 0.1897
301 R B 0.0967
302 L B 1.4753
303 A B 1.0772
304 F B 1.0999
305 P B 1.5461
306 L B 2.4464
307 G B 1.6585
308 F B 2.2422
309 L B 2.8344
310 A B 2.4235
311 I B 3.1645
312 G B 2.9868
313 C B 3.4419
314 V B 4.4106
315 L B 3.7059
316 V B 4.1652
317 I B 3.8019
11 P C -0.4958
12 V C -0.4383
13 D C -1.1904
14 V C 0.0000
15 S C -0.5292
16 V C 0.0000
17 S C -0.2215
18 I C 0.0000
19 F C 0.1063
20 I C 0.0000
21 N C -0.3505
22 K C -0.5490
23 I C -0.1137
24 Y C -0.4037
25 G C -0.4797
26 V C -0.2495
27 N C -0.7327
28 T C -0.3222
29 L C 0.1383
30 E C -0.7027
31 Q C -0.8889
32 T C 0.0000
33 Y C 0.0000
34 K C -0.6993
35 V C 0.0000
36 D C 0.0000
37 G C 0.0000
38 Y C 0.0625
39 I C 0.0000
40 V C 0.0000
41 A C 0.0000
42 Q C -0.9130
43 W C 0.0000
44 T C -1.4642
45 G C -1.8329
46 K C -2.5839
47 P C -2.5502
48 R C -2.5842
49 K C -2.8222
50 T C 0.0000
51 P C -1.8055
52 G C -2.2459
53 D C -3.4762
54 K C -3.0400
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311 I I 3.6998
312 G I 3.2184
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314 V I 4.6523
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312 G J 3.1844
313 C J 3.5255
314 V J 4.3647
315 L J 3.7233
316 V J 4.1119
317 I J 3.7184
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Laboratory of Theory of Biopolymers 2018