-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathProtein.itp
8514 lines (8499 loc) · 211 KB
/
Protein.itp
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
; This file was generated using the following command:
; /usr/local/bin/martinize2 -f 4L8U.pdb -ff martini22p -x cg.pdb -elastic -p backbone -o topol.top -cys auto -ignore EHF HOH -maxwarn 12
; martinize with vermouth 0.7.2
; Pleas cite the following papers:
; Yesylevskyy, S O; Schaefer, L V; Sengupta, D; Marrink, S J; PLoS Comput Biol 2010
; Marrink, S J; Risselada, H J; Yefimov, S; Tieleman, D P; De Vries, A H; The journal of physical chemistry B 2007
; de Jong, D H; Singh, G; Bennett, W D; Arnarez, C; Wassenaar, T A; Schaefer, L V; Periole, X; Tieleman, D P; Marrink, S J; Journal of chemical theory and computation 2013
; Monticelli, L; Kandasamy, S K; Periole, X; Larson, R G; Tieleman, D P; Marrink, S J; Journal of chemical theory and computation 2008
[ moleculetype ]
Protein 1
[ atoms ]
1 Qd 2 ALA BB 1 1
2 P5 3 HIS BB 2 0.0
3 SC4 3 HIS SC1 3 0.0
4 SP1 3 HIS SC2 4 0.0
5 SP1 3 HIS SC3 5 0.0
6 P5 4 LYS BB 6 0.0 72.0
7 C3 4 LYS SC1 7 0.0 72.0
8 Qd 4 LYS SC2 8 0.0 36.0
9 D 4 LYS SCP 9 1.0 36.0
10 P5 5 SER BB 10 0.0 72.0
11 N0 5 SER SC1 11 0.0 0.0
12 D 5 SER SCP 12 0.4 36.0
13 D 5 SER SCN 13 -0.4 36.0
14 P5 6 GLU BB 14 0.0 72.0
15 Qa 6 GLU SC1 15 0.0 36.0
16 D 6 GLU SCN 16 -1.0 36.0
17 P5 7 VAL BB 17 0.0
18 C2 7 VAL SC1 18 0.0
19 P4 8 ALA BB 19 0.0
20 P5 9 HIS BB 20 0.0
21 SC4 9 HIS SC1 21 0.0
22 SP1 9 HIS SC2 22 0.0
23 SP1 9 HIS SC3 23 0.0
24 P5 10 ARG BB 24 0.0 72.0
25 N0 10 ARG SC1 25 0.0 72.0
26 Qd 10 ARG SC2 26 0.0 36.0
27 D 10 ARG SCP 27 1.0 36.0
28 P5 11 PHE BB 28 0.0
29 SC5 11 PHE SC1 29 0.0
30 SC5 11 PHE SC2 30 0.0
31 SC5 11 PHE SC3 31 0.0
32 P5 12 LYS BB 32 0.0 72.0
33 C3 12 LYS SC1 33 0.0 72.0
34 Qd 12 LYS SC2 34 0.0 36.0
35 D 12 LYS SCP 35 1.0 36.0
36 P5 13 ASP BB 36 0.0 72.0
37 Qa 13 ASP SC1 37 0.0 36.0
38 D 13 ASP SCN 38 -1.0 36.0
39 P5 14 LEU BB 39 0.0
40 C1 14 LEU SC1 40 0.0
41 P5 15 GLY BB 41 0.0
42 P5 16 GLU BB 42 0.0 72.0
43 Qa 16 GLU SC1 43 0.0 36.0
44 D 16 GLU SCN 44 -1.0 36.0
45 P5 17 GLU BB 45 0.0 72.0
46 Qa 17 GLU SC1 46 0.0 36.0
47 D 17 GLU SCN 47 -1.0 36.0
48 P5 18 ASN BB 48 0.0 72.0
49 Nda 18 ASN SC1 49 0.0 0.0
50 D 18 ASN SCP 50 0.46 36.0
51 D 18 ASN SCN 51 -0.46 36.0
52 P5 19 PHE BB 52 0.0
53 SC5 19 PHE SC1 53 0.0
54 SC5 19 PHE SC2 54 0.0
55 SC5 19 PHE SC3 55 0.0
56 P5 20 LYS BB 56 0.0 72.0
57 C3 20 LYS SC1 57 0.0 72.0
58 Qd 20 LYS SC2 58 0.0 36.0
59 D 20 LYS SCP 59 1.0 36.0
60 P4 21 ALA BB 60 0.0
61 P5 22 LEU BB 61 0.0
62 C1 22 LEU SC1 62 0.0
63 P5 23 VAL BB 63 0.0
64 C2 23 VAL SC1 64 0.0
65 P5 24 LEU BB 65 0.0
66 C1 24 LEU SC1 66 0.0
67 P5 25 ILE BB 67 0.0
68 C1 25 ILE SC1 68 0.0
69 P4 26 ALA BB 69 0.0
70 P5 27 PHE BB 70 0.0
71 SC5 27 PHE SC1 71 0.0
72 SC5 27 PHE SC2 72 0.0
73 SC5 27 PHE SC3 73 0.0
74 P4 28 ALA BB 74 0.0
75 P5 29 GLN BB 75 0.0 72.0
76 Nda 29 GLN SC1 76 0.0 0.0
77 D 29 GLN SCP 77 0.42 36.0
78 D 29 GLN SCN 78 -0.42 36.0
79 P5 30 TYR BB 79 0.0
80 SC4 30 TYR SC1 80 0.0
81 SC4 30 TYR SC2 81 0.0
82 SP1 30 TYR SC3 82 0.0
83 P5 31 LEU BB 83 0.0
84 C1 31 LEU SC1 84 0.0
85 P5 32 GLN BB 85 0.0 72.0
86 Nda 32 GLN SC1 86 0.0 0.0
87 D 32 GLN SCP 87 0.42 36.0
88 D 32 GLN SCN 88 -0.42 36.0
89 P5 33 GLN BB 89 0.0 72.0
90 Nda 33 GLN SC1 90 0.0 0.0
91 D 33 GLN SCP 91 0.42 36.0
92 D 33 GLN SCN 92 -0.42 36.0
93 P5 34 CYS BB 93 0.0
94 C5 34 CYS SC1 94 0.0
95 P4 35 PRO BB 95 0.0
96 C3 35 PRO SC1 96 0.0
97 P5 36 PHE BB 97 0.0
98 SC5 36 PHE SC1 98 0.0
99 SC5 36 PHE SC2 99 0.0
100 SC5 36 PHE SC3 100 0.0
101 P5 37 GLU BB 101 0.0 72.0
102 Qa 37 GLU SC1 102 0.0 36.0
103 D 37 GLU SCN 103 -1.0 36.0
104 P5 38 ASP BB 104 0.0 72.0
105 Qa 38 ASP SC1 105 0.0 36.0
106 D 38 ASP SCN 106 -1.0 36.0
107 P5 39 HIS BB 107 0.0
108 SC4 39 HIS SC1 108 0.0
109 SP1 39 HIS SC2 109 0.0
110 SP1 39 HIS SC3 110 0.0
111 P5 40 VAL BB 111 0.0
112 C2 40 VAL SC1 112 0.0
113 P5 41 LYS BB 113 0.0 72.0
114 C3 41 LYS SC1 114 0.0 72.0
115 Qd 41 LYS SC2 115 0.0 36.0
116 D 41 LYS SCP 116 1.0 36.0
117 P5 42 LEU BB 117 0.0
118 C1 42 LEU SC1 118 0.0
119 P5 43 VAL BB 119 0.0
120 C2 43 VAL SC1 120 0.0
121 P5 44 ASN BB 121 0.0 72.0
122 Nda 44 ASN SC1 122 0.0 0.0
123 D 44 ASN SCP 123 0.46 36.0
124 D 44 ASN SCN 124 -0.46 36.0
125 P5 45 GLU BB 125 0.0 72.0
126 Qa 45 GLU SC1 126 0.0 36.0
127 D 45 GLU SCN 127 -1.0 36.0
128 P5 46 VAL BB 128 0.0
129 C2 46 VAL SC1 129 0.0
130 P5 47 THR BB 130 0.0 72.0
131 N0 47 THR SC1 131 0.0 0.0
132 D 47 THR SCP 132 0.36 36.0
133 D 47 THR SCN 133 -0.36 36.0
134 P5 48 GLU BB 134 0.0 72.0
135 Qa 48 GLU SC1 135 0.0 36.0
136 D 48 GLU SCN 136 -1.0 36.0
137 P5 49 PHE BB 137 0.0
138 SC5 49 PHE SC1 138 0.0
139 SC5 49 PHE SC2 139 0.0
140 SC5 49 PHE SC3 140 0.0
141 P4 50 ALA BB 141 0.0
142 P5 51 LYS BB 142 0.0 72.0
143 C3 51 LYS SC1 143 0.0 72.0
144 Qd 51 LYS SC2 144 0.0 36.0
145 D 51 LYS SCP 145 1.0 36.0
146 P5 52 THR BB 146 0.0 72.0
147 N0 52 THR SC1 147 0.0 0.0
148 D 52 THR SCP 148 0.36 36.0
149 D 52 THR SCN 149 -0.36 36.0
150 P5 53 CYS BB 150 0.0
151 C5 53 CYS SC1 151 0.0
152 P5 54 VAL BB 152 0.0
153 C2 54 VAL SC1 153 0.0
154 P4 55 ALA BB 154 0.0
155 P5 56 ASP BB 155 0.0 72.0
156 Qa 56 ASP SC1 156 0.0 36.0
157 D 56 ASP SCN 157 -1.0 36.0
158 P5 57 GLU BB 158 0.0 72.0
159 Qa 57 GLU SC1 159 0.0 36.0
160 D 57 GLU SCN 160 -1.0 36.0
161 P5 58 SER BB 161 0.0 72.0
162 N0 58 SER SC1 162 0.0 0.0
163 D 58 SER SCP 163 0.4 36.0
164 D 58 SER SCN 164 -0.4 36.0
165 P4 59 ALA BB 165 0.0
166 P5 60 GLU BB 166 0.0 72.0
167 Qa 60 GLU SC1 167 0.0 36.0
168 D 60 GLU SCN 168 -1.0 36.0
169 P5 61 ASN BB 169 0.0 72.0
170 Nda 61 ASN SC1 170 0.0 0.0
171 D 61 ASN SCP 171 0.46 36.0
172 D 61 ASN SCN 172 -0.46 36.0
173 P5 62 CYS BB 173 0.0
174 C5 62 CYS SC1 174 0.0
175 P5 63 ASP BB 175 0.0 72.0
176 Qa 63 ASP SC1 176 0.0 36.0
177 D 63 ASP SCN 177 -1.0 36.0
178 P5 64 LYS BB 178 0.0 72.0
179 C3 64 LYS SC1 179 0.0 72.0
180 Qd 64 LYS SC2 180 0.0 36.0
181 D 64 LYS SCP 181 1.0 36.0
182 P5 65 SER BB 182 0.0 72.0
183 N0 65 SER SC1 183 0.0 0.0
184 D 65 SER SCP 184 0.4 36.0
185 D 65 SER SCN 185 -0.4 36.0
186 P5 66 LEU BB 186 0.0
187 C1 66 LEU SC1 187 0.0
188 P5 67 HIS BB 188 0.0
189 SC4 67 HIS SC1 189 0.0
190 SP1 67 HIS SC2 190 0.0
191 SP1 67 HIS SC3 191 0.0
192 P5 68 THR BB 192 0.0 72.0
193 N0 68 THR SC1 193 0.0 0.0
194 D 68 THR SCP 194 0.36 36.0
195 D 68 THR SCN 195 -0.36 36.0
196 P5 69 LEU BB 196 0.0
197 C1 69 LEU SC1 197 0.0
198 P5 70 PHE BB 198 0.0
199 SC5 70 PHE SC1 199 0.0
200 SC5 70 PHE SC2 200 0.0
201 SC5 70 PHE SC3 201 0.0
202 P5 71 GLY BB 202 0.0
203 P5 72 ASP BB 203 0.0 72.0
204 Qa 72 ASP SC1 204 0.0 36.0
205 D 72 ASP SCN 205 -1.0 36.0
206 P5 73 LYS BB 206 0.0 72.0
207 C3 73 LYS SC1 207 0.0 72.0
208 Qd 73 LYS SC2 208 0.0 36.0
209 D 73 LYS SCP 209 1.0 36.0
210 P5 74 LEU BB 210 0.0
211 C1 74 LEU SC1 211 0.0
212 P5 75 CYS BB 212 0.0
213 C5 75 CYS SC1 213 0.0
214 P5 76 THR BB 214 0.0 72.0
215 N0 76 THR SC1 215 0.0 0.0
216 D 76 THR SCP 216 0.36 36.0
217 D 76 THR SCN 217 -0.36 36.0
218 P5 77 VAL BB 218 0.0
219 C2 77 VAL SC1 219 0.0
220 P4 78 ALA BB 220 0.0
221 P5 79 THR BB 221 0.0 72.0
222 N0 79 THR SC1 222 0.0 0.0
223 D 79 THR SCP 223 0.36 36.0
224 D 79 THR SCN 224 -0.36 36.0
225 P5 80 LEU BB 225 0.0
226 C1 80 LEU SC1 226 0.0
227 P5 81 ARG BB 227 0.0 72.0
228 N0 81 ARG SC1 228 0.0 72.0
229 Qd 81 ARG SC2 229 0.0 36.0
230 D 81 ARG SCP 230 1.0 36.0
231 P5 82 GLU BB 231 0.0 72.0
232 Qa 82 GLU SC1 232 0.0 36.0
233 D 82 GLU SCN 233 -1.0 36.0
234 P5 83 THR BB 234 0.0 72.0
235 N0 83 THR SC1 235 0.0 0.0
236 D 83 THR SCP 236 0.36 36.0
237 D 83 THR SCN 237 -0.36 36.0
238 P5 84 TYR BB 238 0.0
239 SC4 84 TYR SC1 239 0.0
240 SC4 84 TYR SC2 240 0.0
241 SP1 84 TYR SC3 241 0.0
242 P5 85 GLY BB 242 0.0
243 P5 86 GLU BB 243 0.0 72.0
244 Qa 86 GLU SC1 244 0.0 36.0
245 D 86 GLU SCN 245 -1.0 36.0
246 P5 87 MET BB 246 0.0
247 C5 87 MET SC1 247 0.0
248 P4 88 ALA BB 248 0.0
249 P5 89 ASP BB 249 0.0 72.0
250 Qa 89 ASP SC1 250 0.0 36.0
251 D 89 ASP SCN 251 -1.0 36.0
252 P5 90 CYS BB 252 0.0
253 C5 90 CYS SC1 253 0.0
254 P5 91 CYS BB 254 0.0
255 C5 91 CYS SC1 255 0.0
256 P4 92 ALA BB 256 0.0
257 P5 93 LYS BB 257 0.0 72.0
258 C3 93 LYS SC1 258 0.0 72.0
259 Qd 93 LYS SC2 259 0.0 36.0
260 D 93 LYS SCP 260 1.0 36.0
261 P5 94 GLN BB 261 0.0 72.0
262 Nda 94 GLN SC1 262 0.0 0.0
263 D 94 GLN SCP 263 0.42 36.0
264 D 94 GLN SCN 264 -0.42 36.0
265 P5 95 GLU BB 265 0.0 72.0
266 Qa 95 GLU SC1 266 0.0 36.0
267 D 95 GLU SCN 267 -1.0 36.0
268 P4 96 PRO BB 268 0.0
269 C3 96 PRO SC1 269 0.0
270 P5 97 GLU BB 270 0.0 72.0
271 Qa 97 GLU SC1 271 0.0 36.0
272 D 97 GLU SCN 272 -1.0 36.0
273 P5 98 ARG BB 273 0.0 72.0
274 N0 98 ARG SC1 274 0.0 72.0
275 Qd 98 ARG SC2 275 0.0 36.0
276 D 98 ARG SCP 276 1.0 36.0
277 P5 99 ASN BB 277 0.0 72.0
278 Nda 99 ASN SC1 278 0.0 0.0
279 D 99 ASN SCP 279 0.46 36.0
280 D 99 ASN SCN 280 -0.46 36.0
281 P5 100 GLU BB 281 0.0 72.0
282 Qa 100 GLU SC1 282 0.0 36.0
283 D 100 GLU SCN 283 -1.0 36.0
284 P5 101 CYS BB 284 0.0
285 C5 101 CYS SC1 285 0.0
286 P5 102 PHE BB 286 0.0
287 SC5 102 PHE SC1 287 0.0
288 SC5 102 PHE SC2 288 0.0
289 SC5 102 PHE SC3 289 0.0
290 P5 103 LEU BB 290 0.0
291 C1 103 LEU SC1 291 0.0
292 P5 104 GLN BB 292 0.0 72.0
293 Nda 104 GLN SC1 293 0.0 0.0
294 D 104 GLN SCP 294 0.42 36.0
295 D 104 GLN SCN 295 -0.42 36.0
296 P5 105 HIS BB 296 0.0
297 SC4 105 HIS SC1 297 0.0
298 SP1 105 HIS SC2 298 0.0
299 SP1 105 HIS SC3 299 0.0
300 P5 106 LYS BB 300 0.0 72.0
301 C3 106 LYS SC1 301 0.0 72.0
302 Qd 106 LYS SC2 302 0.0 36.0
303 D 106 LYS SCP 303 1.0 36.0
304 P5 107 ASP BB 304 0.0 72.0
305 Qa 107 ASP SC1 305 0.0 36.0
306 D 107 ASP SCN 306 -1.0 36.0
307 P5 108 ASP BB 307 0.0 72.0
308 Qa 108 ASP SC1 308 0.0 36.0
309 D 108 ASP SCN 309 -1.0 36.0
310 P5 109 ASN BB 310 0.0 72.0
311 Nda 109 ASN SC1 311 0.0 0.0
312 D 109 ASN SCP 312 0.46 36.0
313 D 109 ASN SCN 313 -0.46 36.0
314 P4 110 PRO BB 314 0.0
315 C3 110 PRO SC1 315 0.0
316 P5 111 ASN BB 316 0.0 72.0
317 Nda 111 ASN SC1 317 0.0 0.0
318 D 111 ASN SCP 318 0.46 36.0
319 D 111 ASN SCN 319 -0.46 36.0
320 P5 112 LEU BB 320 0.0
321 C1 112 LEU SC1 321 0.0
322 P4 113 PRO BB 322 0.0
323 C3 113 PRO SC1 323 0.0
324 P5 114 ARG BB 324 0.0 72.0
325 N0 114 ARG SC1 325 0.0 72.0
326 Qd 114 ARG SC2 326 0.0 36.0
327 D 114 ARG SCP 327 1.0 36.0
328 P5 115 LEU BB 328 0.0
329 C1 115 LEU SC1 329 0.0
330 P5 116 VAL BB 330 0.0
331 C2 116 VAL SC1 331 0.0
332 P5 117 ARG BB 332 0.0 72.0
333 N0 117 ARG SC1 333 0.0 72.0
334 Qd 117 ARG SC2 334 0.0 36.0
335 D 117 ARG SCP 335 1.0 36.0
336 P4 118 PRO BB 336 0.0
337 C3 118 PRO SC1 337 0.0
338 P5 119 GLU BB 338 0.0 72.0
339 Qa 119 GLU SC1 339 0.0 36.0
340 D 119 GLU SCN 340 -1.0 36.0
341 P5 120 VAL BB 341 0.0
342 C2 120 VAL SC1 342 0.0
343 P5 121 ASP BB 343 0.0 72.0
344 Qa 121 ASP SC1 344 0.0 36.0
345 D 121 ASP SCN 345 -1.0 36.0
346 P5 122 VAL BB 346 0.0
347 C2 122 VAL SC1 347 0.0
348 P5 123 MET BB 348 0.0
349 C5 123 MET SC1 349 0.0
350 P5 124 CYS BB 350 0.0
351 C5 124 CYS SC1 351 0.0
352 P5 125 THR BB 352 0.0 72.0
353 N0 125 THR SC1 353 0.0 0.0
354 D 125 THR SCP 354 0.36 36.0
355 D 125 THR SCN 355 -0.36 36.0
356 P4 126 ALA BB 356 0.0
357 P5 127 PHE BB 357 0.0
358 SC5 127 PHE SC1 358 0.0
359 SC5 127 PHE SC2 359 0.0
360 SC5 127 PHE SC3 360 0.0
361 P5 128 HIS BB 361 0.0
362 SC4 128 HIS SC1 362 0.0
363 SP1 128 HIS SC2 363 0.0
364 SP1 128 HIS SC3 364 0.0
365 P5 129 ASP BB 365 0.0 72.0
366 Qa 129 ASP SC1 366 0.0 36.0
367 D 129 ASP SCN 367 -1.0 36.0
368 P5 130 ASN BB 368 0.0 72.0
369 Nda 130 ASN SC1 369 0.0 0.0
370 D 130 ASN SCP 370 0.46 36.0
371 D 130 ASN SCN 371 -0.46 36.0
372 P5 131 GLU BB 372 0.0 72.0
373 Qa 131 GLU SC1 373 0.0 36.0
374 D 131 GLU SCN 374 -1.0 36.0
375 P5 132 GLU BB 375 0.0 72.0
376 Qa 132 GLU SC1 376 0.0 36.0
377 D 132 GLU SCN 377 -1.0 36.0
378 P5 133 THR BB 378 0.0 72.0
379 N0 133 THR SC1 379 0.0 0.0
380 D 133 THR SCP 380 0.36 36.0
381 D 133 THR SCN 381 -0.36 36.0
382 P5 134 PHE BB 382 0.0
383 SC5 134 PHE SC1 383 0.0
384 SC5 134 PHE SC2 384 0.0
385 SC5 134 PHE SC3 385 0.0
386 P5 135 LEU BB 386 0.0
387 C1 135 LEU SC1 387 0.0
388 P5 136 LYS BB 388 0.0 72.0
389 C3 136 LYS SC1 389 0.0 72.0
390 Qd 136 LYS SC2 390 0.0 36.0
391 D 136 LYS SCP 391 1.0 36.0
392 P5 137 LYS BB 392 0.0 72.0
393 C3 137 LYS SC1 393 0.0 72.0
394 Qd 137 LYS SC2 394 0.0 36.0
395 D 137 LYS SCP 395 1.0 36.0
396 P5 138 TYR BB 396 0.0
397 SC4 138 TYR SC1 397 0.0
398 SC4 138 TYR SC2 398 0.0
399 SP1 138 TYR SC3 399 0.0
400 P5 139 LEU BB 400 0.0
401 C1 139 LEU SC1 401 0.0
402 P5 140 TYR BB 402 0.0
403 SC4 140 TYR SC1 403 0.0
404 SC4 140 TYR SC2 404 0.0
405 SP1 140 TYR SC3 405 0.0
406 P5 141 GLU BB 406 0.0 72.0
407 Qa 141 GLU SC1 407 0.0 36.0
408 D 141 GLU SCN 408 -1.0 36.0
409 P5 142 ILE BB 409 0.0
410 C1 142 ILE SC1 410 0.0
411 P4 143 ALA BB 411 0.0
412 P5 144 ARG BB 412 0.0 72.0
413 N0 144 ARG SC1 413 0.0 72.0
414 Qd 144 ARG SC2 414 0.0 36.0
415 D 144 ARG SCP 415 1.0 36.0
416 P5 145 ARG BB 416 0.0 72.0
417 N0 145 ARG SC1 417 0.0 72.0
418 Qd 145 ARG SC2 418 0.0 36.0
419 D 145 ARG SCP 419 1.0 36.0
420 P5 146 HIS BB 420 0.0
421 SC4 146 HIS SC1 421 0.0
422 SP1 146 HIS SC2 422 0.0
423 SP1 146 HIS SC3 423 0.0
424 P4 147 PRO BB 424 0.0
425 C3 147 PRO SC1 425 0.0
426 P5 148 TYR BB 426 0.0
427 SC4 148 TYR SC1 427 0.0
428 SC4 148 TYR SC2 428 0.0
429 SP1 148 TYR SC3 429 0.0
430 P5 149 PHE BB 430 0.0
431 SC5 149 PHE SC1 431 0.0
432 SC5 149 PHE SC2 432 0.0
433 SC5 149 PHE SC3 433 0.0
434 P5 150 TYR BB 434 0.0
435 SC4 150 TYR SC1 435 0.0
436 SC4 150 TYR SC2 436 0.0
437 SP1 150 TYR SC3 437 0.0
438 P4 151 ALA BB 438 0.0
439 P4 152 PRO BB 439 0.0
440 C3 152 PRO SC1 440 0.0
441 P5 153 GLU BB 441 0.0 72.0
442 Qa 153 GLU SC1 442 0.0 36.0
443 D 153 GLU SCN 443 -1.0 36.0
444 P5 154 LEU BB 444 0.0
445 C1 154 LEU SC1 445 0.0
446 P5 155 LEU BB 446 0.0
447 C1 155 LEU SC1 447 0.0
448 P5 156 PHE BB 448 0.0
449 SC5 156 PHE SC1 449 0.0
450 SC5 156 PHE SC2 450 0.0
451 SC5 156 PHE SC3 451 0.0
452 P5 157 PHE BB 452 0.0
453 SC5 157 PHE SC1 453 0.0
454 SC5 157 PHE SC2 454 0.0
455 SC5 157 PHE SC3 455 0.0
456 P4 158 ALA BB 456 0.0
457 P5 159 LYS BB 457 0.0 72.0
458 C3 159 LYS SC1 458 0.0 72.0
459 Qd 159 LYS SC2 459 0.0 36.0
460 D 159 LYS SCP 460 1.0 36.0
461 P5 160 ARG BB 461 0.0 72.0
462 N0 160 ARG SC1 462 0.0 72.0
463 Qd 160 ARG SC2 463 0.0 36.0
464 D 160 ARG SCP 464 1.0 36.0
465 P5 161 TYR BB 465 0.0
466 SC4 161 TYR SC1 466 0.0
467 SC4 161 TYR SC2 467 0.0
468 SP1 161 TYR SC3 468 0.0
469 P5 162 LYS BB 469 0.0 72.0
470 C3 162 LYS SC1 470 0.0 72.0
471 Qd 162 LYS SC2 471 0.0 36.0
472 D 162 LYS SCP 472 1.0 36.0
473 P4 163 ALA BB 473 0.0
474 P4 164 ALA BB 474 0.0
475 P5 165 PHE BB 475 0.0
476 SC5 165 PHE SC1 476 0.0
477 SC5 165 PHE SC2 477 0.0
478 SC5 165 PHE SC3 478 0.0
479 P5 166 THR BB 479 0.0 72.0
480 N0 166 THR SC1 480 0.0 0.0
481 D 166 THR SCP 481 0.36 36.0
482 D 166 THR SCN 482 -0.36 36.0
483 P5 167 GLU BB 483 0.0 72.0
484 Qa 167 GLU SC1 484 0.0 36.0
485 D 167 GLU SCN 485 -1.0 36.0
486 P5 168 CYS BB 486 0.0
487 C5 168 CYS SC1 487 0.0
488 P5 169 CYS BB 488 0.0
489 C5 169 CYS SC1 489 0.0
490 P5 170 GLN BB 490 0.0 72.0
491 Nda 170 GLN SC1 491 0.0 0.0
492 D 170 GLN SCP 492 0.42 36.0
493 D 170 GLN SCN 493 -0.42 36.0
494 P4 171 ALA BB 494 0.0
495 P4 172 ALA BB 495 0.0
496 P5 173 ASP BB 496 0.0 72.0
497 Qa 173 ASP SC1 497 0.0 36.0
498 D 173 ASP SCN 498 -1.0 36.0
499 P5 174 LYS BB 499 0.0 72.0
500 C3 174 LYS SC1 500 0.0 72.0
501 Qd 174 LYS SC2 501 0.0 36.0
502 D 174 LYS SCP 502 1.0 36.0
503 P4 175 ALA BB 503 0.0
504 P4 176 ALA BB 504 0.0
505 P5 177 CYS BB 505 0.0
506 C5 177 CYS SC1 506 0.0
507 P5 178 LEU BB 507 0.0
508 C1 178 LEU SC1 508 0.0
509 P5 179 LEU BB 509 0.0
510 C1 179 LEU SC1 510 0.0
511 P4 180 PRO BB 511 0.0
512 C3 180 PRO SC1 512 0.0
513 P5 181 LYS BB 513 0.0 72.0
514 C3 181 LYS SC1 514 0.0 72.0
515 Qd 181 LYS SC2 515 0.0 36.0
516 D 181 LYS SCP 516 1.0 36.0
517 P5 182 LEU BB 517 0.0
518 C1 182 LEU SC1 518 0.0
519 P5 183 ASP BB 519 0.0 72.0
520 Qa 183 ASP SC1 520 0.0 36.0
521 D 183 ASP SCN 521 -1.0 36.0
522 P5 184 GLU BB 522 0.0 72.0
523 Qa 184 GLU SC1 523 0.0 36.0
524 D 184 GLU SCN 524 -1.0 36.0
525 P5 185 LEU BB 525 0.0
526 C1 185 LEU SC1 526 0.0
527 P5 186 ARG BB 527 0.0 72.0
528 N0 186 ARG SC1 528 0.0 72.0
529 Qd 186 ARG SC2 529 0.0 36.0
530 D 186 ARG SCP 530 1.0 36.0
531 P5 187 ASP BB 531 0.0 72.0
532 Qa 187 ASP SC1 532 0.0 36.0
533 D 187 ASP SCN 533 -1.0 36.0
534 P5 188 GLU BB 534 0.0 72.0
535 Qa 188 GLU SC1 535 0.0 36.0
536 D 188 GLU SCN 536 -1.0 36.0
537 P5 189 GLY BB 537 0.0
538 P5 190 LYS BB 538 0.0 72.0
539 C3 190 LYS SC1 539 0.0 72.0
540 Qd 190 LYS SC2 540 0.0 36.0
541 D 190 LYS SCP 541 1.0 36.0
542 P4 191 ALA BB 542 0.0
543 P5 192 SER BB 543 0.0 72.0
544 N0 192 SER SC1 544 0.0 0.0
545 D 192 SER SCP 545 0.4 36.0
546 D 192 SER SCN 546 -0.4 36.0
547 P5 193 SER BB 547 0.0 72.0
548 N0 193 SER SC1 548 0.0 0.0
549 D 193 SER SCP 549 0.4 36.0
550 D 193 SER SCN 550 -0.4 36.0
551 P4 194 ALA BB 551 0.0
552 P5 195 LYS BB 552 0.0 72.0
553 C3 195 LYS SC1 553 0.0 72.0
554 Qd 195 LYS SC2 554 0.0 36.0
555 D 195 LYS SCP 555 1.0 36.0
556 P5 196 GLN BB 556 0.0 72.0
557 Nda 196 GLN SC1 557 0.0 0.0
558 D 196 GLN SCP 558 0.42 36.0
559 D 196 GLN SCN 559 -0.42 36.0
560 P5 197 ARG BB 560 0.0 72.0
561 N0 197 ARG SC1 561 0.0 72.0
562 Qd 197 ARG SC2 562 0.0 36.0
563 D 197 ARG SCP 563 1.0 36.0
564 P5 198 LEU BB 564 0.0
565 C1 198 LEU SC1 565 0.0
566 P5 199 LYS BB 566 0.0 72.0
567 C3 199 LYS SC1 567 0.0 72.0
568 Qd 199 LYS SC2 568 0.0 36.0
569 D 199 LYS SCP 569 1.0 36.0
570 P5 200 CYS BB 570 0.0
571 C5 200 CYS SC1 571 0.0
572 P4 201 ALA BB 572 0.0
573 P5 202 SER BB 573 0.0 72.0
574 N0 202 SER SC1 574 0.0 0.0
575 D 202 SER SCP 575 0.4 36.0
576 D 202 SER SCN 576 -0.4 36.0
577 P5 203 LEU BB 577 0.0
578 C1 203 LEU SC1 578 0.0
579 P5 204 GLN BB 579 0.0 72.0
580 Nda 204 GLN SC1 580 0.0 0.0
581 D 204 GLN SCP 581 0.42 36.0
582 D 204 GLN SCN 582 -0.42 36.0
583 P5 205 LYS BB 583 0.0 72.0
584 C3 205 LYS SC1 584 0.0 72.0
585 Qd 205 LYS SC2 585 0.0 36.0
586 D 205 LYS SCP 586 1.0 36.0
587 P5 206 PHE BB 587 0.0
588 SC5 206 PHE SC1 588 0.0
589 SC5 206 PHE SC2 589 0.0
590 SC5 206 PHE SC3 590 0.0
591 P5 207 GLY BB 591 0.0
592 P5 208 GLU BB 592 0.0 72.0
593 Qa 208 GLU SC1 593 0.0 36.0
594 D 208 GLU SCN 594 -1.0 36.0
595 P5 209 ARG BB 595 0.0 72.0
596 N0 209 ARG SC1 596 0.0 72.0
597 Qd 209 ARG SC2 597 0.0 36.0
598 D 209 ARG SCP 598 1.0 36.0
599 P4 210 ALA BB 599 0.0
600 P5 211 PHE BB 600 0.0
601 SC5 211 PHE SC1 601 0.0
602 SC5 211 PHE SC2 602 0.0
603 SC5 211 PHE SC3 603 0.0
604 P5 212 LYS BB 604 0.0 72.0
605 C3 212 LYS SC1 605 0.0 72.0
606 Qd 212 LYS SC2 606 0.0 36.0
607 D 212 LYS SCP 607 1.0 36.0
608 P4 213 ALA BB 608 0.0
609 P5 214 TRP BB 609 0.0
610 SC4 214 TRP SC1 610 0.0
611 SNd 214 TRP SC2 611 0.0
612 SC5 214 TRP SC3 612 0.0
613 SC5 214 TRP SC4 613 0.0
614 P4 215 ALA BB 614 0.0
615 P5 216 VAL BB 615 0.0
616 C2 216 VAL SC1 616 0.0
617 P4 217 ALA BB 617 0.0
618 P5 218 ARG BB 618 0.0 72.0
619 N0 218 ARG SC1 619 0.0 72.0
620 Qd 218 ARG SC2 620 0.0 36.0
621 D 218 ARG SCP 621 1.0 36.0
622 P5 219 LEU BB 622 0.0
623 C1 219 LEU SC1 623 0.0
624 P5 220 SER BB 624 0.0 72.0
625 N0 220 SER SC1 625 0.0 0.0
626 D 220 SER SCP 626 0.4 36.0
627 D 220 SER SCN 627 -0.4 36.0
628 P5 221 GLN BB 628 0.0 72.0
629 Nda 221 GLN SC1 629 0.0 0.0
630 D 221 GLN SCP 630 0.42 36.0
631 D 221 GLN SCN 631 -0.42 36.0
632 P5 222 ARG BB 632 0.0 72.0
633 N0 222 ARG SC1 633 0.0 72.0
634 Qd 222 ARG SC2 634 0.0 36.0
635 D 222 ARG SCP 635 1.0 36.0
636 P5 223 PHE BB 636 0.0
637 SC5 223 PHE SC1 637 0.0
638 SC5 223 PHE SC2 638 0.0
639 SC5 223 PHE SC3 639 0.0
640 P4 224 PRO BB 640 0.0
641 C3 224 PRO SC1 641 0.0
642 P5 225 LYS BB 642 0.0 72.0
643 C3 225 LYS SC1 643 0.0 72.0
644 Qd 225 LYS SC2 644 0.0 36.0
645 D 225 LYS SCP 645 1.0 36.0
646 P4 226 ALA BB 646 0.0
647 P5 227 GLU BB 647 0.0 72.0
648 Qa 227 GLU SC1 648 0.0 36.0
649 D 227 GLU SCN 649 -1.0 36.0
650 P5 228 PHE BB 650 0.0
651 SC5 228 PHE SC1 651 0.0
652 SC5 228 PHE SC2 652 0.0
653 SC5 228 PHE SC3 653 0.0
654 P4 229 ALA BB 654 0.0
655 P5 230 GLU BB 655 0.0 72.0
656 Qa 230 GLU SC1 656 0.0 36.0
657 D 230 GLU SCN 657 -1.0 36.0
658 P5 231 VAL BB 658 0.0
659 C2 231 VAL SC1 659 0.0
660 P5 232 SER BB 660 0.0 72.0
661 N0 232 SER SC1 661 0.0 0.0
662 D 232 SER SCP 662 0.4 36.0
663 D 232 SER SCN 663 -0.4 36.0
664 P5 233 LYS BB 664 0.0 72.0
665 C3 233 LYS SC1 665 0.0 72.0
666 Qd 233 LYS SC2 666 0.0 36.0
667 D 233 LYS SCP 667 1.0 36.0
668 P5 234 LEU BB 668 0.0
669 C1 234 LEU SC1 669 0.0
670 P5 235 VAL BB 670 0.0
671 C2 235 VAL SC1 671 0.0
672 P5 236 THR BB 672 0.0 72.0
673 N0 236 THR SC1 673 0.0 0.0
674 D 236 THR SCP 674 0.36 36.0
675 D 236 THR SCN 675 -0.36 36.0
676 P5 237 ASP BB 676 0.0 72.0
677 Qa 237 ASP SC1 677 0.0 36.0
678 D 237 ASP SCN 678 -1.0 36.0
679 P5 238 LEU BB 679 0.0
680 C1 238 LEU SC1 680 0.0
681 P5 239 THR BB 681 0.0 72.0
682 N0 239 THR SC1 682 0.0 0.0
683 D 239 THR SCP 683 0.36 36.0
684 D 239 THR SCN 684 -0.36 36.0
685 P5 240 LYS BB 685 0.0 72.0
686 C3 240 LYS SC1 686 0.0 72.0
687 Qd 240 LYS SC2 687 0.0 36.0
688 D 240 LYS SCP 688 1.0 36.0
689 P5 241 VAL BB 689 0.0
690 C2 241 VAL SC1 690 0.0
691 P5 242 HIS BB 691 0.0
692 SC4 242 HIS SC1 692 0.0
693 SP1 242 HIS SC2 693 0.0
694 SP1 242 HIS SC3 694 0.0
695 P5 243 THR BB 695 0.0 72.0
696 N0 243 THR SC1 696 0.0 0.0
697 D 243 THR SCP 697 0.36 36.0
698 D 243 THR SCN 698 -0.36 36.0
699 P5 244 GLU BB 699 0.0 72.0
700 Qa 244 GLU SC1 700 0.0 36.0
701 D 244 GLU SCN 701 -1.0 36.0
702 P5 245 CYS BB 702 0.0
703 C5 245 CYS SC1 703 0.0
704 P5 246 CYS BB 704 0.0
705 C5 246 CYS SC1 705 0.0
706 P5 247 HIS BB 706 0.0
707 SC4 247 HIS SC1 707 0.0
708 SP1 247 HIS SC2 708 0.0
709 SP1 247 HIS SC3 709 0.0
710 P5 248 GLY BB 710 0.0
711 P5 249 ASP BB 711 0.0 72.0
712 Qa 249 ASP SC1 712 0.0 36.0
713 D 249 ASP SCN 713 -1.0 36.0
714 P5 250 LEU BB 714 0.0
715 C1 250 LEU SC1 715 0.0
716 P5 251 LEU BB 716 0.0
717 C1 251 LEU SC1 717 0.0
718 P5 252 GLU BB 718 0.0 72.0
719 Qa 252 GLU SC1 719 0.0 36.0
720 D 252 GLU SCN 720 -1.0 36.0
721 P5 253 CYS BB 721 0.0
722 C5 253 CYS SC1 722 0.0
723 P4 254 ALA BB 723 0.0
724 P5 255 ASP BB 724 0.0 72.0
725 Qa 255 ASP SC1 725 0.0 36.0
726 D 255 ASP SCN 726 -1.0 36.0
727 P5 256 ASP BB 727 0.0 72.0
728 Qa 256 ASP SC1 728 0.0 36.0
729 D 256 ASP SCN 729 -1.0 36.0
730 P5 257 ARG BB 730 0.0 72.0
731 N0 257 ARG SC1 731 0.0 72.0
732 Qd 257 ARG SC2 732 0.0 36.0
733 D 257 ARG SCP 733 1.0 36.0
734 P4 258 ALA BB 734 0.0
735 P5 259 ASP BB 735 0.0 72.0
736 Qa 259 ASP SC1 736 0.0 36.0
737 D 259 ASP SCN 737 -1.0 36.0
738 P5 260 LEU BB 738 0.0
739 C1 260 LEU SC1 739 0.0
740 P4 261 ALA BB 740 0.0
741 P5 262 LYS BB 741 0.0 72.0
742 C3 262 LYS SC1 742 0.0 72.0
743 Qd 262 LYS SC2 743 0.0 36.0
744 D 262 LYS SCP 744 1.0 36.0
745 P5 263 TYR BB 745 0.0
746 SC4 263 TYR SC1 746 0.0
747 SC4 263 TYR SC2 747 0.0
748 SP1 263 TYR SC3 748 0.0
749 P5 264 ILE BB 749 0.0
750 C1 264 ILE SC1 750 0.0
751 P5 265 CYS BB 751 0.0
752 C5 265 CYS SC1 752 0.0
753 P5 266 GLU BB 753 0.0 72.0
754 Qa 266 GLU SC1 754 0.0 36.0
755 D 266 GLU SCN 755 -1.0 36.0
756 P5 267 ASN BB 756 0.0 72.0
757 Nda 267 ASN SC1 757 0.0 0.0
758 D 267 ASN SCP 758 0.46 36.0
759 D 267 ASN SCN 759 -0.46 36.0
760 P5 268 GLN BB 760 0.0 72.0
761 Nda 268 GLN SC1 761 0.0 0.0
762 D 268 GLN SCP 762 0.42 36.0
763 D 268 GLN SCN 763 -0.42 36.0
764 P5 269 ASP BB 764 0.0 72.0
765 Qa 269 ASP SC1 765 0.0 36.0
766 D 269 ASP SCN 766 -1.0 36.0
767 P5 270 SER BB 767 0.0 72.0
768 N0 270 SER SC1 768 0.0 0.0
769 D 270 SER SCP 769 0.4 36.0
770 D 270 SER SCN 770 -0.4 36.0
771 P5 271 ILE BB 771 0.0
772 C1 271 ILE SC1 772 0.0
773 P5 272 SER BB 773 0.0 72.0
774 N0 272 SER SC1 774 0.0 0.0
775 D 272 SER SCP 775 0.4 36.0
776 D 272 SER SCN 776 -0.4 36.0
777 P5 273 SER BB 777 0.0 72.0
778 N0 273 SER SC1 778 0.0 0.0
779 D 273 SER SCP 779 0.4 36.0
780 D 273 SER SCN 780 -0.4 36.0
781 P5 274 LYS BB 781 0.0 72.0
782 C3 274 LYS SC1 782 0.0 72.0
783 Qd 274 LYS SC2 783 0.0 36.0
784 D 274 LYS SCP 784 1.0 36.0
785 P5 275 LEU BB 785 0.0
786 C1 275 LEU SC1 786 0.0
787 P5 276 LYS BB 787 0.0 72.0
788 C3 276 LYS SC1 788 0.0 72.0
789 Qd 276 LYS SC2 789 0.0 36.0
790 D 276 LYS SCP 790 1.0 36.0
791 P5 277 GLU BB 791 0.0 72.0
792 Qa 277 GLU SC1 792 0.0 36.0
793 D 277 GLU SCN 793 -1.0 36.0
794 P5 278 CYS BB 794 0.0
795 C5 278 CYS SC1 795 0.0
796 P5 279 CYS BB 796 0.0
797 C5 279 CYS SC1 797 0.0
798 P5 280 GLU BB 798 0.0 72.0
799 Qa 280 GLU SC1 799 0.0 36.0
800 D 280 GLU SCN 800 -1.0 36.0
801 P5 281 LYS BB 801 0.0 72.0
802 C3 281 LYS SC1 802 0.0 72.0
803 Qd 281 LYS SC2 803 0.0 36.0
804 D 281 LYS SCP 804 1.0 36.0
805 P4 282 PRO BB 805 0.0
806 C3 282 PRO SC1 806 0.0
807 P5 283 LEU BB 807 0.0
808 C1 283 LEU SC1 808 0.0
809 P5 284 LEU BB 809 0.0
810 C1 284 LEU SC1 810 0.0
811 P5 285 GLU BB 811 0.0 72.0
812 Qa 285 GLU SC1 812 0.0 36.0
813 D 285 GLU SCN 813 -1.0 36.0
814 P5 286 LYS BB 814 0.0 72.0
815 C3 286 LYS SC1 815 0.0 72.0
816 Qd 286 LYS SC2 816 0.0 36.0
817 D 286 LYS SCP 817 1.0 36.0
818 P5 287 SER BB 818 0.0 72.0
819 N0 287 SER SC1 819 0.0 0.0
820 D 287 SER SCP 820 0.4 36.0
821 D 287 SER SCN 821 -0.4 36.0
822 P5 288 HIS BB 822 0.0
823 SC4 288 HIS SC1 823 0.0
824 SP1 288 HIS SC2 824 0.0
825 SP1 288 HIS SC3 825 0.0
826 P5 289 CYS BB 826 0.0
827 C5 289 CYS SC1 827 0.0
828 P5 290 ILE BB 828 0.0
829 C1 290 ILE SC1 829 0.0
830 P4 291 ALA BB 830 0.0
831 P5 292 GLU BB 831 0.0 72.0
832 Qa 292 GLU SC1 832 0.0 36.0
833 D 292 GLU SCN 833 -1.0 36.0
834 P5 293 VAL BB 834 0.0
835 C2 293 VAL SC1 835 0.0
836 P5 294 GLU BB 836 0.0 72.0
837 Qa 294 GLU SC1 837 0.0 36.0
838 D 294 GLU SCN 838 -1.0 36.0
839 P5 295 ASN BB 839 0.0 72.0
840 Nda 295 ASN SC1 840 0.0 0.0
841 D 295 ASN SCP 841 0.46 36.0
842 D 295 ASN SCN 842 -0.46 36.0
843 P5 296 ASP BB 843 0.0 72.0
844 Qa 296 ASP SC1 844 0.0 36.0
845 D 296 ASP SCN 845 -1.0 36.0
846 P5 297 GLU BB 846 0.0 72.0
847 Qa 297 GLU SC1 847 0.0 36.0
848 D 297 GLU SCN 848 -1.0 36.0
849 P5 298 MET BB 849 0.0
850 C5 298 MET SC1 850 0.0
851 P4 299 PRO BB 851 0.0
852 C3 299 PRO SC1 852 0.0
853 P4 300 ALA BB 853 0.0
854 P5 301 ASP BB 854 0.0 72.0
855 Qa 301 ASP SC1 855 0.0 36.0
856 D 301 ASP SCN 856 -1.0 36.0
857 P5 302 LEU BB 857 0.0
858 C1 302 LEU SC1 858 0.0
859 P4 303 PRO BB 859 0.0
860 C3 303 PRO SC1 860 0.0
861 P5 304 SER BB 861 0.0 72.0
862 N0 304 SER SC1 862 0.0 0.0
863 D 304 SER SCP 863 0.4 36.0
864 D 304 SER SCN 864 -0.4 36.0
865 P5 305 LEU BB 865 0.0
866 C1 305 LEU SC1 866 0.0
867 P4 306 ALA BB 867 0.0
868 P4 307 ALA BB 868 0.0
869 P5 308 ASP BB 869 0.0 72.0
870 Qa 308 ASP SC1 870 0.0 36.0
871 D 308 ASP SCN 871 -1.0 36.0
872 P5 309 PHE BB 872 0.0
873 SC5 309 PHE SC1 873 0.0
874 SC5 309 PHE SC2 874 0.0
875 SC5 309 PHE SC3 875 0.0
876 P5 310 VAL BB 876 0.0
877 C2 310 VAL SC1 877 0.0
878 P5 311 GLU BB 878 0.0 72.0
879 Qa 311 GLU SC1 879 0.0 36.0
880 D 311 GLU SCN 880 -1.0 36.0
881 P5 312 SER BB 881 0.0 72.0
882 N0 312 SER SC1 882 0.0 0.0
883 D 312 SER SCP 883 0.4 36.0
884 D 312 SER SCN 884 -0.4 36.0
885 P5 313 LYS BB 885 0.0 72.0
886 C3 313 LYS SC1 886 0.0 72.0
887 Qd 313 LYS SC2 887 0.0 36.0
888 D 313 LYS SCP 888 1.0 36.0
889 P5 314 ASP BB 889 0.0 72.0
890 Qa 314 ASP SC1 890 0.0 36.0
891 D 314 ASP SCN 891 -1.0 36.0
892 P5 315 VAL BB 892 0.0
893 C2 315 VAL SC1 893 0.0
894 P5 316 CYS BB 894 0.0
895 C5 316 CYS SC1 895 0.0
896 P5 317 LYS BB 896 0.0 72.0
897 C3 317 LYS SC1 897 0.0 72.0
898 Qd 317 LYS SC2 898 0.0 36.0
899 D 317 LYS SCP 899 1.0 36.0
900 P5 318 ASN BB 900 0.0 72.0
901 Nda 318 ASN SC1 901 0.0 0.0
902 D 318 ASN SCP 902 0.46 36.0
903 D 318 ASN SCN 903 -0.46 36.0
904 P5 319 TYR BB 904 0.0
905 SC4 319 TYR SC1 905 0.0
906 SC4 319 TYR SC2 906 0.0
907 SP1 319 TYR SC3 907 0.0
908 P4 320 ALA BB 908 0.0
909 P5 321 GLU BB 909 0.0 72.0
910 Qa 321 GLU SC1 910 0.0 36.0
911 D 321 GLU SCN 911 -1.0 36.0
912 P4 322 ALA BB 912 0.0
913 P5 323 LYS BB 913 0.0 72.0
914 C3 323 LYS SC1 914 0.0 72.0
915 Qd 323 LYS SC2 915 0.0 36.0
916 D 323 LYS SCP 916 1.0 36.0
917 P5 324 ASP BB 917 0.0 72.0
918 Qa 324 ASP SC1 918 0.0 36.0
919 D 324 ASP SCN 919 -1.0 36.0
920 P5 325 VAL BB 920 0.0
921 C2 325 VAL SC1 921 0.0
922 P5 326 PHE BB 922 0.0
923 SC5 326 PHE SC1 923 0.0
924 SC5 326 PHE SC2 924 0.0
925 SC5 326 PHE SC3 925 0.0
926 P5 327 LEU BB 926 0.0
927 C1 327 LEU SC1 927 0.0
928 P5 328 GLY BB 928 0.0
929 P5 329 MET BB 929 0.0
930 C5 329 MET SC1 930 0.0
931 P5 330 PHE BB 931 0.0
932 SC5 330 PHE SC1 932 0.0
933 SC5 330 PHE SC2 933 0.0
934 SC5 330 PHE SC3 934 0.0
935 P5 331 LEU BB 935 0.0
936 C1 331 LEU SC1 936 0.0
937 P5 332 TYR BB 937 0.0
938 SC4 332 TYR SC1 938 0.0
939 SC4 332 TYR SC2 939 0.0
940 SP1 332 TYR SC3 940 0.0
941 P5 333 GLU BB 941 0.0 72.0
942 Qa 333 GLU SC1 942 0.0 36.0
943 D 333 GLU SCN 943 -1.0 36.0
944 P5 334 TYR BB 944 0.0
945 SC4 334 TYR SC1 945 0.0
946 SC4 334 TYR SC2 946 0.0
947 SP1 334 TYR SC3 947 0.0
948 P4 335 ALA BB 948 0.0
949 P5 336 ARG BB 949 0.0 72.0
950 N0 336 ARG SC1 950 0.0 72.0
951 Qd 336 ARG SC2 951 0.0 36.0
952 D 336 ARG SCP 952 1.0 36.0
953 P5 337 ARG BB 953 0.0 72.0
954 N0 337 ARG SC1 954 0.0 72.0
955 Qd 337 ARG SC2 955 0.0 36.0
956 D 337 ARG SCP 956 1.0 36.0
957 P5 338 HIS BB 957 0.0
958 SC4 338 HIS SC1 958 0.0
959 SP1 338 HIS SC2 959 0.0
960 SP1 338 HIS SC3 960 0.0
961 P4 339 PRO BB 961 0.0
962 C3 339 PRO SC1 962 0.0
963 P5 340 ASP BB 963 0.0 72.0
964 Qa 340 ASP SC1 964 0.0 36.0
965 D 340 ASP SCN 965 -1.0 36.0
966 P5 341 TYR BB 966 0.0
967 SC4 341 TYR SC1 967 0.0
968 SC4 341 TYR SC2 968 0.0
969 SP1 341 TYR SC3 969 0.0
970 P5 342 SER BB 970 0.0 72.0
971 N0 342 SER SC1 971 0.0 0.0
972 D 342 SER SCP 972 0.4 36.0
973 D 342 SER SCN 973 -0.4 36.0
974 P5 343 VAL BB 974 0.0
975 C2 343 VAL SC1 975 0.0
976 P5 344 VAL BB 976 0.0
977 C2 344 VAL SC1 977 0.0
978 P5 345 LEU BB 978 0.0
979 C1 345 LEU SC1 979 0.0
980 P5 346 LEU BB 980 0.0
981 C1 346 LEU SC1 981 0.0
982 P5 347 LEU BB 982 0.0
983 C1 347 LEU SC1 983 0.0
984 P5 348 ARG BB 984 0.0 72.0
985 N0 348 ARG SC1 985 0.0 72.0
986 Qd 348 ARG SC2 986 0.0 36.0