Project name: 173e72e57162871

Status: done

Started: 2026-06-22 15:17:41
Settings
Chain sequence(s) A: DTLCIGYHANNSTDTVDTVLEKNVTVTHSVNLLESKHNGTLCKLRGVAPLHLGKCNIAGWILGNPECESLSTASSWSYIVETSSSDNGTCYPGDFIDYEELREQLSSVSSFERFEIFPKTSSWPNHDTNKGVTAACPHAGAKSFYKNLIWLVKKGNSYPKLSKSYINNKGKEVLVLWGIHHPSTSADQQSLYQNAHAYVFVGTSRYSKKFKPEIAIRPKVRDQAGRMNYYWTLVEPGDKITFEATGNLVVPRYAFAMERNSGSGIIISDTPVHDCNTTCQTPEGAINTSLPFQNIHPITIGKCPKYVKSTKLRLATGLRNVPSIQSRGLFGAIAGFIEGGWTGMVDGWYGYHHQNENGSGYAADLKSTQNAIDKITNKVNSVIEKMNTQFTAVGKEFNHLEKRIENLNKKVDDGFLDIWTYNAGLLVLLENERTLDYHDSNVKNLYEKVRNQLKNNAKEIGNGCFEFYHKCNNTCMESVKNGTYDYPKYSEEAKLNREKIK
C: DTLCIGYHANNSTDTVDTVLEKNVTVTHSVNLLESKHNGTLCKLRGVAPLHLGKCNIAGWILGNPECESLSTASSWSYIVETSSSDNGTCYPGDFIDYEELREQLSSVSSFERFEIFPKTSSWPNHDTNKGVTAACPHAGAKSFYKNLIWLVKKGNSYPKLSKSYINNKGKEVLVLWGIHHPSTSADQQSLYQNAHAYVFVGTSRYSKKFKPEIAIRPKVRDQAGRMNYYWTLVEPGDKITFEATGNLVVPRYAFAMERNSGSGIIISDTPVHDCNTTCQTPEGAINTSLPFQNIHPITIGKCPKYVKSTKLRLATGLRNVPSIQSRGLFGAIAGFIEGGWTGMVDGWYGYHHQNENGSGYAADLKSTQNAIDKITNKVNSVIEKMNTQFTAVGKEFNHLEKRIENLNKKVDDGFLDIWTYNAGLLVLLENERTLDYHDSNVKNLYEKVRNQLKNNAKEIGNGCFEFYHKCNNTCMESVKNGTYDYPKYSEEAKLNREKIK
B: DTLCIGYHANNSTDTVDTVLEKNVTVTHSVNLLESKHNGTLCKLRGVAPLHLGKCNIAGWILGNPECESLSTASSWSYIVETSSSDNGTCYPGDFIDYEELREQLSSVSSFERFEIFPKTSSWPNHDTNKGVTAACPHAGAKSFYKNLIWLVKKGNSYPKLSKSYINNKGKEVLVLWGIHHPSTSADQQSLYQNAHAYVFVGTSRYSKKFKPEIAIRPKVRDQAGRMNYYWTLVEPGDKITFEATGNLVVPRYAFAMERNSGSGIIISDTPVHDCNTTCQTPEGAINTSLPFQNIHPITIGKCPKYVKSTKLRLATGLRNVPSIQSRGLFGAIAGFIEGGWTGMVDGWYGYHHQNENGSGYAADLKSTQNAIDKITNKVNSVIEKMNTQFTAVGKEFNHLEKRIENLNKKVDDGFLDIWTYNAGLLVLLENERTLDYHDSNVKNLYEKVRNQLKNNAKEIGNGCFEFYHKCNNTCMESVKNGTYDYPKYSEEAKLNREKIK
input PDB
Selected Chain(s) A,C,B
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                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:40:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:40:54)
Show buried residues

Minimal score value
-3.4357
Maximal score value
2.1074
Average score
-0.7852
Total score value
-1180.2279

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 D A -2.2925
2 T A -1.1914
3 L A 0.0000
4 C A 0.0000
5 I A 0.0000
6 G A 0.0000
7 Y A 0.0000
8 H A 0.0209
9 A A 0.0000
10 N A -0.9000
11 N A -1.4568
12 S A -1.0847
13 T A -0.9345
14 D A -1.0650
15 T A -1.3210
16 V A 0.0000
17 D A -1.8672
18 T A 0.0000
19 V A 0.0000
20 L A 0.0000
21 E A -2.2111
22 K A -2.8496
23 N A -2.4294
24 V A 0.0000
25 T A -0.9619
26 V A 0.0000
27 T A 0.0000
28 H A -1.1483
29 S A 0.0000
30 V A -0.2259
31 N A -0.7055
32 L A 0.0000
33 L A 0.0000
34 E A -1.3759
35 S A -1.6605
36 K A -2.7230
37 H A -2.5004
38 N A -2.2612
39 G A -1.5128
40 T A -1.2317
41 L A 0.0000
42 C A 0.0000
43 K A -1.6053
44 L A 0.0000
45 R A -2.1253
46 G A -1.2825
47 V A -0.3489
48 A A -0.6228
49 P A 0.0410
50 L A 0.0000
51 H A -0.6305
52 L A 0.0000
53 G A -1.6293
54 K A -2.7547
55 C A 0.0000
56 N A -1.1463
57 I A 0.0000
58 A A 0.0000
59 G A 0.0000
60 W A 0.0000
61 I A 0.0000
62 L A 0.0000
63 G A 0.0000
64 N A 0.0000
65 P A 0.0000
66 E A -2.7478
67 C A 0.0000
68 E A -1.6845
69 S A -0.9380
70 L A -0.5860
71 S A -0.6425
72 T A -0.6639
73 A A -0.5833
74 S A -0.9481
75 S A -0.6152
76 W A 0.0000
77 S A 0.0000
78 Y A 0.0000
79 I A 0.0000
80 V A 0.0000
81 E A 0.0000
82 T A -1.3042
83 S A -1.1067
84 S A -1.4754
85 S A -1.8458
86 D A -2.6824
87 N A -2.0308
88 G A 0.0000
89 T A -0.5207
90 C A 0.0000
91 Y A 0.0000
92 P A 0.0000
93 G A -1.0377
94 D A -1.6646
95 F A 0.0000
96 I A -0.7681
97 D A -1.6400
98 Y A -1.0586
99 E A -1.4307
100 E A -1.0140
101 L A 0.0000
102 R A -0.9438
103 E A 0.0000
104 Q A -0.4386
105 L A 0.0000
106 S A -0.3605
107 S A -0.8038
108 V A 0.0000
109 S A -0.9411
110 S A -1.4265
111 F A 0.0000
112 E A -2.7343
113 R A -1.9622
114 F A -1.0996
115 E A -0.9761
116 I A 0.0000
117 F A 0.0000
118 P A -0.6696
119 K A -0.9544
120 T A -0.5909
121 S A -0.4534
122 S A 0.0000
123 W A 0.0000
124 P A -1.2242
125 N A -2.1909
126 H A 0.0000
127 D A -2.1217
128 T A -1.6720
129 N A -2.2535
130 K A -2.5590
131 G A 0.0000
132 V A -0.6466
133 T A 0.0000
134 A A -1.2330
135 A A 0.0000
136 C A 0.0000
137 P A -1.3246
138 H A -1.5595
139 A A -0.9233
140 G A -0.9805
141 A A -1.0914
142 K A -1.8934
143 S A -1.2766
144 F A 0.0000
145 Y A 0.0000
146 K A -1.0251
147 N A 0.0000
148 L A 0.0000
149 I A 0.0000
150 W A 0.0000
151 L A 0.0000
152 V A 0.0000
153 K A -2.3432
154 K A -3.1493
155 G A -2.2070
156 N A -2.3570
157 S A -2.2077
158 Y A 0.0000
159 P A -1.7615
160 K A -2.0261
161 L A 0.0000
162 S A -0.9791
163 K A -0.6783
164 S A -0.1383
165 Y A 0.3194
166 I A 0.3157
167 N A 0.0000
168 N A -2.2306
169 K A -2.6025
170 G A -2.3519
171 K A -3.0111
172 E A -2.4827
173 V A 0.0000
174 L A 0.0000
175 V A 0.0000
176 L A 0.0000
177 W A 0.0000
178 G A 0.0000
179 I A 0.0000
180 H A 0.0000
181 H A -0.1694
182 P A 0.0000
183 S A 0.0000
184 T A 0.1413
185 S A -0.5524
186 A A -0.7572
187 D A -1.0927
188 Q A 0.0000
189 Q A -1.9118
190 S A -1.2524
191 L A -1.2328
192 Y A 0.0000
193 Q A -2.0113
194 N A -1.5402
195 A A -1.0692
196 H A -1.4624
197 A A 0.0000
198 Y A -1.0388
199 V A 0.0000
200 F A 0.0000
201 V A 0.0000
202 G A 0.0000
203 T A 0.0000
204 S A -1.5261
205 R A -1.7264
206 Y A -0.8578
207 S A -1.1098
208 K A -1.3559
209 K A -1.3606
210 F A -1.1540
211 K A -1.8043
212 P A -0.9898
213 E A -0.5079
214 I A 0.3569
215 A A 0.0000
216 I A 1.8250
217 R A 0.0000
218 P A -0.9413
219 K A -2.4141
220 V A -1.9838
221 R A -2.7376
222 D A -3.1316
223 Q A -2.1025
224 A A -0.9054
225 G A 0.0000
226 R A 0.0000
227 M A 0.0000
228 N A -0.5906
229 Y A 0.0000
230 Y A -0.0977
231 W A 0.1074
232 T A 0.0000
233 L A -0.4443
234 V A 0.0000
235 E A -2.7459
236 P A -2.3638
237 G A -1.7224
238 D A -1.3841
239 K A -0.7743
240 I A 0.0000
241 T A -0.2336
242 F A 0.0000
243 E A -0.6326
244 A A 0.0000
245 T A -1.0613
246 G A 0.0000
247 N A 0.0000
248 L A 0.0000
249 V A 0.0000
250 V A 0.0000
251 P A 0.0000
252 R A -0.8009
253 Y A -0.9029
254 A A 0.0000
255 F A 0.0000
256 A A 0.0000
257 M A 0.0000
258 E A -2.4696
259 R A -1.9638
260 N A -1.5181
261 S A -0.7222
262 G A 0.0000
263 S A 0.0000
264 G A 0.0000
265 I A 0.0000
266 I A 0.0000
267 I A -0.2013
268 S A 0.0000
269 D A -1.9469
270 T A -1.1557
271 P A -0.6339
272 V A -0.2680
273 H A -1.4811
274 D A -2.2641
275 C A -1.7603
276 N A -2.1973
277 T A -1.5349
278 T A -1.5829
279 C A 0.0000
280 Q A 0.0000
281 T A 0.0000
282 P A -0.8418
283 E A -1.9606
284 G A 0.0000
285 A A 0.0000
286 I A 0.0000
287 N A -1.9149
288 T A -1.2066
289 S A -0.7509
290 L A -0.6379
291 P A 0.0000
292 F A 0.0000
293 Q A 0.0000
294 N A -1.3634
295 I A -0.9723
296 H A -0.6343
297 P A -0.3819
298 I A 0.0088
299 T A 0.0000
300 I A 0.0000
301 G A 0.0000
302 K A -2.0296
303 C A 0.0000
304 P A 0.0000
305 K A -0.5950
306 Y A -0.3839
307 V A 0.0000
308 K A -2.0070
309 S A -1.5108
310 T A -1.5468
311 K A -2.2440
312 L A 0.0000
313 R A -1.1173
314 L A 0.0000
315 A A 0.0000
316 T A -0.2396
317 G A 0.0000
318 L A 0.0000
319 R A -0.7586
320 N A 0.0000
321 V A 0.8726
322 P A 0.0656
323 S A 0.5647
324 I A 0.9199
325 Q A -1.0806
326 S A -0.7347
327 R A -1.4430
328 G A -0.2876
329 L A 1.7070
330 F A 2.1074
331 G A 0.2676
332 A A 0.1471
333 I A -0.4259
334 A A -0.0450
335 G A 0.0000
336 F A 0.4607
337 I A 1.1728
338 E A -0.3589
339 G A 0.0000
340 G A 0.0000
341 W A 0.0000
342 T A -0.1333
343 G A -0.2300
344 M A 0.0000
345 V A 0.7832
346 D A -0.6421
347 G A 0.0000
348 W A 0.0973
349 Y A 0.0000
350 G A 0.0000
351 Y A 0.0000
352 H A 0.0000
353 H A -1.0827
354 Q A -1.8040
355 N A -2.7922
356 E A -3.4278
357 N A -2.9462
358 G A -2.0434
359 S A -1.2570
360 G A -0.4255
361 Y A 0.3031
362 A A 0.0104
363 A A 0.0933
364 D A 0.0000
365 L A -0.0397
366 K A -1.6125
367 S A -1.0030
368 T A 0.0000
369 Q A -1.9742
370 N A -2.2469
371 A A 0.0000
372 I A -1.3641
373 D A -2.5820
374 K A -2.0258
375 I A 0.0000
376 T A -1.4202
377 N A -2.1429
378 K A 0.0000
379 V A -1.2295
380 N A -2.1079
381 S A -2.2103
382 V A 0.0000
383 I A -1.5495
384 E A -2.7415
385 K A -2.4009
386 M A 0.0000
387 N A -1.5992
388 T A -1.3782
389 Q A -1.5773
390 F A -1.0225
391 T A -0.6008
392 A A -0.2789
393 V A 0.0182
394 G A -0.4806
395 K A -1.3481
396 E A -2.3322
397 F A 0.0000
398 N A -1.4874
399 H A -1.1037
400 L A 0.1515
401 E A -0.8257
402 K A -0.8467
403 R A 0.0000
404 I A 0.0000
405 E A -1.6659
406 N A -1.3729
407 L A 0.0000
408 N A 0.0000
409 K A -3.0075
410 K A -2.1236
411 V A 0.0000
412 D A -2.4348
413 D A -2.7307
414 G A -1.5930
415 F A 0.0000
416 L A -1.1553
417 D A -0.9299
418 I A 0.0000
419 W A 0.0000
420 T A -0.4745
421 Y A -0.2039
422 N A 0.0000
423 A A 0.0000
424 G A -0.4238
425 L A 0.0000
426 L A 0.0000
427 V A 0.0000
428 L A 0.0000
429 L A 0.0000
430 E A 0.0000
431 N A 0.0000
432 E A 0.0000
433 R A -1.3190
434 T A 0.0000
435 L A 0.0000
436 D A -2.5829
437 Y A -1.5819
438 H A 0.0000
439 D A -2.7323
440 S A -1.7992
441 N A -1.4151
442 V A 0.0000
443 K A -1.3438
444 N A -1.5036
445 L A 0.0000
446 Y A -0.8757
447 E A -1.3840
448 K A -2.0873
449 V A 0.0000
450 R A 0.0000
451 N A -1.2638
452 Q A -1.3610
453 L A 0.0000
454 K A -0.8613
455 N A -0.9090
456 N A 0.0000
457 A A 0.0000
458 K A -1.4796
459 E A -1.2235
460 I A -0.3497
461 G A -0.5162
462 N A -0.2160
463 G A 0.0000
464 C A 0.0000
465 F A 0.0000
466 E A -1.4811
467 F A 0.0000
468 Y A -1.3451
469 H A 0.0000
470 K A -2.5894
471 C A 0.0000
472 N A -2.9283
473 N A -2.8175
474 T A -1.5209
475 C A 0.0000
476 M A 0.0000
477 E A -2.7940
478 S A -2.1331
479 V A 0.0000
480 K A -1.9484
481 N A -2.4236
482 G A -1.9686
483 T A -1.3491
484 Y A 0.0000
485 D A -1.8988
486 Y A 0.0000
487 P A 0.0000
488 K A -2.9078
489 Y A -2.2143
490 S A -2.3298
491 E A -3.0840
492 E A -2.6292
493 A A 0.0000
494 K A -2.7991
495 L A -1.8233
496 N A -1.9916
497 R A -2.3779
498 E A -3.4357
499 K A -2.3668
500 I A -0.4457
501 K A -2.4621
1 D B -2.1641
2 T B -1.1179
3 L B 0.0000
4 C B 0.0000
5 I B 0.0000
6 G B 0.0000
7 Y B 0.0000
8 H B 0.0444
9 A B 0.0000
10 N B -0.7664
11 N B -1.3912
12 S B -1.0385
13 T B -0.9015
14 D B -1.0329
15 T B -1.3108
16 V B 0.0000
17 D B -1.7753
18 T B 0.0000
19 V B 0.0000
20 L B 0.0000
21 E B -2.2071
22 K B -2.8442
23 N B -2.4078
24 V B 0.0000
25 T B -0.9517
26 V B 0.0000
27 T B 0.0000
28 H B -1.1261
29 S B -0.5616
30 V B -0.1471
31 N B -0.5913
32 L B 0.0000
33 L B 0.0000
34 E B 0.0000
35 S B -1.5054
36 K B -2.6622
37 H B -2.4733
38 N B -2.2682
39 G B -1.5265
40 T B -1.2522
41 L B 0.0000
42 C B 0.0000
43 K B -1.6808
44 L B 0.0000
45 R B -2.1740
46 G B -1.3488
47 V B -0.4048
48 A B -0.6713
49 P B -0.0625
50 L B 0.0000
51 H B -0.6236
52 L B 0.0000
53 G B -1.6346
54 K B -2.7580
55 C B 0.0000
56 N B -1.1295
57 I B 0.0000
58 A B 0.0000
59 G B 0.0000
60 W B 0.0000
61 I B 0.0000
62 L B 0.0000
63 G B 0.0000
64 N B 0.0000
65 P B 0.0000
66 E B -2.8261
67 C B 0.0000
68 E B -1.8617
69 S B -1.0073
70 L B -0.6356
71 S B -0.7234
72 T B -0.6977
73 A B -0.5915
74 S B -0.9584
75 S B -0.6071
76 W B 0.0000
77 S B 0.0000
78 Y B 0.0000
79 I B 0.0000
80 V B 0.0000
81 E B 0.0000
82 T B -1.1275
83 S B -0.9661
84 S B -1.4130
85 S B -1.7855
86 D B -2.6844
87 N B -2.0345
88 G B 0.0000
89 T B -0.5135
90 C B 0.0000
91 Y B 0.0000
92 P B 0.0000
93 G B -1.0715
94 D B -1.6978
95 F B 0.0000
96 I B -0.7043
97 D B -1.5617
98 Y B -0.8523
99 E B 0.0000
100 E B -0.7747
101 L B 0.0000
102 R B -0.7406
103 E B 0.0000
104 Q B 0.0000
105 L B 0.0000
106 S B -0.3275
107 S B -0.8153
108 V B 0.0000
109 S B -0.9338
110 S B -1.4069
111 F B 0.0000
112 E B -2.7406
113 R B -2.0705
114 F B -1.2322
115 E B -1.1939
116 I B 0.0000
117 F B 0.0000
118 P B -0.6985
119 K B -0.9679
120 T B -0.6124
121 S B -0.4660
122 S B 0.0000
123 W B 0.0000
124 P B -1.2313
125 N B -2.1962
126 H B 0.0000
127 D B -2.1295
128 T B -1.6740
129 N B -2.2607
130 K B -2.5626
131 G B 0.0000
132 V B -0.6647
133 T B 0.0000
134 A B -1.2500
135 A B 0.0000
136 C B 0.0000
137 P B -1.3656
138 H B -1.6364
139 A B -0.9553
140 G B -1.0032
141 A B -1.1145
142 K B -1.9157
143 S B -1.3301
144 F B 0.0000
145 Y B 0.0000
146 K B -1.1637
147 N B 0.0000
148 L B 0.0000
149 I B 0.0000
150 W B 0.0000
151 L B 0.0000
152 V B 0.0000
153 K B -2.3363
154 K B -3.1479
155 G B -2.2043
156 N B -2.3435
157 S B -2.1969
158 Y B 0.0000
159 P B -1.7507
160 K B -2.0165
161 L B 0.0000
162 S B -1.0032
163 K B -0.7485
164 S B -0.1264
165 Y B 0.3832
166 I B 0.4742
167 N B 0.0000
168 N B -2.1400
169 K B -2.4939
170 G B -2.2968
171 K B -2.9279
172 E B -2.3005
173 V B 0.0000
174 L B 0.0000
175 V B 0.0000
176 L B 0.0000
177 W B 0.0000
178 G B 0.0000
179 I B 0.0000
180 H B 0.0000
181 H B -0.1840
182 P B 0.0000
183 S B 0.0000
184 T B 0.1287
185 S B -0.5596
186 A B -0.7637
187 D B -1.0864
188 Q B 0.0000
189 Q B -1.9242
190 S B -1.2532
191 L B -1.2311
192 Y B 0.0000
193 Q B -1.9576
194 N B -1.4865
195 A B -1.0450
196 H B -1.4768
197 A B 0.0000
198 Y B -1.0823
199 V B 0.0000
200 F B 0.0000
201 V B 0.0000
202 G B 0.0000
203 T B 0.0000
204 S B -1.4543
205 R B -1.6148
206 Y B -0.9121
207 S B -1.2673
208 K B -1.6578
209 K B -1.6674
210 F B -1.3170
211 K B -1.8741
212 P B -1.0368
213 E B -0.5439
214 I B 0.3587
215 A B 0.0000
216 I B 1.8131
217 R B 0.0000
218 P B -0.9365
219 K B -2.4375
220 V B -2.0175
221 R B -2.7952
222 D B -3.1697
223 Q B -2.1399
224 A B -0.9284
225 G B 0.0000
226 R B 0.0000
227 M B 0.0000
228 N B -0.5772
229 Y B 0.0000
230 Y B -0.1043
231 W B 0.1142
232 T B 0.0000
233 L B -0.3589
234 V B 0.0000
235 E B -2.6458
236 P B -2.2772
237 G B -1.6471
238 D B -1.2592
239 K B -0.6086
240 I B 0.0000
241 T B -0.2111
242 F B 0.0000
243 E B -0.6459
244 A B 0.0000
245 T B -1.0382
246 G B 0.0000
247 N B 0.0000
248 L B 0.0000
249 V B 0.0000
250 V B 0.0000
251 P B 0.0000
252 R B -0.6369
253 Y B -0.8732
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128 T C -1.7136
129 N C -2.2782
130 K C -2.5536
131 G C 0.0000
132 V C -0.6342
133 T C 0.0000
134 A C -1.2475
135 A C 0.0000
136 C C 0.0000
137 P C -1.3704
138 H C -1.7026
139 A C -0.9868
140 G C -1.0201
141 A C -1.1322
142 K C -1.9188
143 S C -1.2988
144 F C 0.0000
145 Y C 0.0000
146 K C -1.0047
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151 L C 0.0000
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153 K C -2.2729
154 K C -3.1496
155 G C -2.2125
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160 K C -2.0362
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164 S C -0.1443
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166 I C 0.4699
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169 K C -2.4875
170 G C -2.2601
171 K C -2.8639
172 E C -2.1866
173 V C 0.0000
174 L C 0.0000
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306 Y C -0.1454
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308 K C -1.4360
309 S C -1.1735
310 T C -1.3365
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313 R C -1.2413
314 L C 0.0000
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322 P C 0.0249
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325 Q C -1.1550
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342 T C -0.1374
343 G C -0.2246
344 M C 0.0000
345 V C 0.7840
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350 G C 0.0000
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353 H C -1.0538
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482 G C -2.0055
483 T C -1.3728
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485 D C -2.1535
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488 K C -2.9348
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490 S C -2.1042
491 E C -2.7711
492 E C -2.3652
493 A C 0.0000
494 K C -1.9679
495 L C -1.1692
496 N C -1.6290
497 R C -2.0128
498 E C -3.1253
499 K C -2.1631
500 I C -0.4064
501 K C -2.2910
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Laboratory of Theory of Biopolymers 2018