-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathvina_outSo.pdbqt
819 lines (819 loc) · 41 KB
/
vina_outSo.pdbqt
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
MODEL 1
REMARK VINA RESULT: -5.5 0.000 0.000
REMARK 14 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C1_1503 and O5_1507
REMARK 2 A between atoms: O5_1507 and C6_1508
REMARK I between atoms: C6_1508 and N8_1510
REMARK 3 A between atoms: N8_1510 and C9_1511
REMARK 4 A between atoms: C9_1511 and C10_1512
REMARK 5 A between atoms: C9_1511 and C17_1519
REMARK 6 A between atoms: C10_1512 and C11_1513
REMARK 7 A between atoms: C17_1519 and C19_1521
REMARK 8 A between atoms: C19_1521 and C20_1522
REMARK 9 A between atoms: C20_1522 and C28_1530
REMARK 10 A between atoms: C20_1522 and C21_1523
REMARK 11 A between atoms: C21_1523 and C22_1524
REMARK I between atoms: C28_1530 and N30_1532
REMARK 12 A between atoms: N30_1532 and C31_1533
REMARK 13 A between atoms: C31_1533 and C32_1534
REMARK 14 A between atoms: C31_1533 and C35_1537
ROOT
HETATM 1 C1 IM1 B 400 -9.970 12.053 32.587 0.92 10.94 0.103 C
HETATM 2 C2 IM1 B 400 -9.711 10.662 32.032 0.92 10.94 0.030 C
HETATM 3 C3 IM1 B 400 -9.144 12.310 33.846 0.92 10.94 0.030 C
HETATM 4 C4 IM1 B 400 -11.440 12.072 32.964 0.92 10.94 0.030 C
ENDROOT
BRANCH 1 5
HETATM 5 O5 IM1 B 400 -9.804 13.029 31.596 0.92 10.94 -0.289 OA
BRANCH 5 6
HETATM 6 C6 IM1 B 400 -10.215 12.947 30.258 0.92 10.94 0.383 C
HETATM 7 N8 IM1 B 400 -9.263 12.822 29.338 0.92 10.94 -0.211 NA
HETATM 8 O7 IM1 B 400 -11.395 12.978 29.924 0.92 10.94 -0.236 OA
BRANCH 7 9
HETATM 9 C9 IM1 B 400 -9.523 12.719 27.905 0.92 10.94 0.143 C
BRANCH 9 10
HETATM 10 C10 IM1 B 400 -8.354 13.368 27.170 0.92 10.94 0.053 C
BRANCH 10 11
HETATM 11 C11 IM1 B 400 -8.831 14.670 26.584 0.92 10.94 -0.020 A
HETATM 12 C16 IM1 B 400 -10.202 14.866 26.377 0.92 10.94 -0.004 A
HETATM 13 C15 IM1 B 400 -10.640 16.028 25.748 0.92 10.94 -0.000 A
HETATM 14 C14 IM1 B 400 -9.704 16.981 25.339 0.92 10.94 -0.000 A
HETATM 15 C13 IM1 B 400 -8.344 16.786 25.558 0.92 10.94 -0.000 A
HETATM 16 C12 IM1 B 400 -7.900 15.624 26.182 0.92 10.94 -0.004 A
ENDBRANCH 10 11
ENDBRANCH 9 10
BRANCH 9 17
HETATM 17 C17 IM1 B 400 -9.764 11.283 27.363 0.92 10.94 0.175 C
HETATM 18 O18 IM1 B 400 -10.966 11.189 26.563 0.92 10.94 -0.221 OA
BRANCH 17 19
HETATM 19 C19 IM1 B 400 -8.669 10.817 26.472 0.92 10.94 0.045 C
BRANCH 19 20
HETATM 20 C20 IM1 B 400 -9.199 10.067 25.300 0.92 10.94 0.088 C
BRANCH 20 21
HETATM 21 C28 IM1 B 400 -9.096 8.547 25.507 0.92 10.94 0.252 C
HETATM 22 O29 IM1 B 400 -9.860 7.733 24.979 0.92 10.94 -0.271 OA
HETATM 23 N30 IM1 B 400 -8.114 8.177 26.313 0.92 10.94 -0.232 NA
BRANCH 23 24
HETATM 24 C31 IM1 B 400 -7.839 6.795 26.681 0.92 10.94 0.164 C
BRANCH 24 25
HETATM 25 C32 IM1 B 400 -6.334 6.457 26.614 0.92 10.94 0.030 C
HETATM 26 C34 IM1 B 400 -5.650 7.453 25.695 0.92 10.94 0.003 C
HETATM 27 C33 IM1 B 400 -6.081 5.130 25.935 0.92 10.94 0.003 C
ENDBRANCH 24 25
BRANCH 24 28
HETATM 28 C35 IM1 B 400 -8.352 6.742 28.117 0.92 10.94 0.162 A
HETATM 29 N39 IM1 B 400 -9.584 6.347 28.294 0.92 10.94 -0.226 NA
HETATM 30 C38 IM1 B 400 -9.836 6.505 29.635 0.92 10.94 0.121 A
HETATM 31 C37 IM1 B 400 -8.663 7.006 30.194 0.92 10.94 0.121 A
HETATM 32 N36 IM1 B 400 -7.718 7.149 29.204 0.92 10.94 -0.226 NA
ENDBRANCH 24 28
ENDBRANCH 23 24
ENDBRANCH 20 21
BRANCH 20 33
HETATM 33 C21 IM1 B 400 -8.378 10.611 24.118 0.92 10.94 0.036 C
BRANCH 33 34
HETATM 34 C22 IM1 B 400 -8.688 12.004 23.577 0.92 10.94 -0.022 A
HETATM 35 C27 IM1 B 400 -7.627 12.876 23.322 0.92 10.94 -0.004 A
HETATM 36 C26 IM1 B 400 -7.884 14.155 22.841 0.92 10.94 -0.000 A
HETATM 37 C25 IM1 B 400 -9.192 14.555 22.613 0.92 10.94 -0.000 A
HETATM 38 C24 IM1 B 400 -10.247 13.687 22.866 0.92 10.94 -0.000 A
HETATM 39 C23 IM1 B 400 -10.006 12.410 23.349 0.92 10.94 -0.004 A
ENDBRANCH 33 34
ENDBRANCH 20 33
ENDBRANCH 19 20
ENDBRANCH 17 19
ENDBRANCH 9 17
ENDBRANCH 7 9
ENDBRANCH 5 6
ENDBRANCH 1 5
TORSDOF 14
ENDMDL
MODEL 2
REMARK VINA RESULT: -5.5 2.797 7.944
REMARK 14 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C1_1503 and O5_1507
REMARK 2 A between atoms: O5_1507 and C6_1508
REMARK I between atoms: C6_1508 and N8_1510
REMARK 3 A between atoms: N8_1510 and C9_1511
REMARK 4 A between atoms: C9_1511 and C10_1512
REMARK 5 A between atoms: C9_1511 and C17_1519
REMARK 6 A between atoms: C10_1512 and C11_1513
REMARK 7 A between atoms: C17_1519 and C19_1521
REMARK 8 A between atoms: C19_1521 and C20_1522
REMARK 9 A between atoms: C20_1522 and C28_1530
REMARK 10 A between atoms: C20_1522 and C21_1523
REMARK 11 A between atoms: C21_1523 and C22_1524
REMARK I between atoms: C28_1530 and N30_1532
REMARK 12 A between atoms: N30_1532 and C31_1533
REMARK 13 A between atoms: C31_1533 and C32_1534
REMARK 14 A between atoms: C31_1533 and C35_1537
ROOT
HETATM 1 C1 IM1 B 400 -7.379 4.956 26.312 0.92 10.94 0.103 C
HETATM 2 C2 IM1 B 400 -8.555 4.885 25.351 0.92 10.94 0.030 C
HETATM 3 C3 IM1 B 400 -6.083 5.290 25.577 0.92 10.94 0.030 C
HETATM 4 C4 IM1 B 400 -7.253 3.562 26.901 0.92 10.94 0.030 C
ENDROOT
BRANCH 1 5
HETATM 5 O5 IM1 B 400 -7.656 5.814 27.384 0.92 10.94 -0.289 OA
BRANCH 5 6
HETATM 6 C6 IM1 B 400 -8.457 6.963 27.355 0.92 10.94 0.383 C
HETATM 7 N8 IM1 B 400 -7.897 8.081 26.902 0.92 10.94 -0.211 NA
HETATM 8 O7 IM1 B 400 -9.629 6.964 27.719 0.92 10.94 -0.236 OA
BRANCH 7 9
HETATM 9 C9 IM1 B 400 -8.595 9.361 26.803 0.92 10.94 0.143 C
BRANCH 9 10
HETATM 10 C10 IM1 B 400 -8.097 10.253 27.936 0.92 10.94 0.053 C
BRANCH 10 11
HETATM 11 C11 IM1 B 400 -9.176 10.329 28.983 0.92 10.94 -0.020 A
HETATM 12 C16 IM1 B 400 -10.494 10.009 28.632 0.92 10.94 -0.004 A
HETATM 13 C15 IM1 B 400 -11.510 10.171 29.571 0.92 10.94 -0.000 A
HETATM 14 C14 IM1 B 400 -11.197 10.645 30.846 0.92 10.94 -0.000 A
HETATM 15 C13 IM1 B 400 -9.884 10.950 31.192 0.92 10.94 -0.000 A
HETATM 16 C12 IM1 B 400 -8.866 10.795 30.257 0.92 10.94 -0.004 A
ENDBRANCH 10 11
ENDBRANCH 9 10
BRANCH 9 17
HETATM 17 C17 IM1 B 400 -8.462 10.100 25.443 0.92 10.94 0.175 C
HETATM 18 O18 IM1 B 400 -9.746 10.475 24.891 0.92 10.94 -0.221 OA
BRANCH 17 19
HETATM 19 C19 IM1 B 400 -7.702 11.373 25.556 0.92 10.94 0.045 C
BRANCH 19 20
HETATM 20 C20 IM1 B 400 -8.557 12.549 25.233 0.92 10.94 0.088 C
BRANCH 20 21
HETATM 21 C28 IM1 B 400 -8.051 13.289 23.984 0.92 10.94 0.252 C
HETATM 22 O29 IM1 B 400 -7.335 12.765 23.124 0.92 10.94 -0.271 OA
HETATM 23 N30 IM1 B 400 -8.443 14.550 23.906 0.92 10.94 -0.232 NA
BRANCH 23 24
HETATM 24 C31 IM1 B 400 -8.067 15.455 22.829 0.92 10.94 0.164 C
BRANCH 24 25
HETATM 25 C32 IM1 B 400 -9.294 16.061 22.115 0.92 10.94 0.030 C
HETATM 26 C34 IM1 B 400 -10.509 15.204 22.419 0.92 10.94 0.003 C
HETATM 27 C33 IM1 B 400 -9.175 15.969 20.610 0.92 10.94 0.003 C
ENDBRANCH 24 25
BRANCH 24 28
HETATM 28 C35 IM1 B 400 -7.282 16.528 23.578 0.92 10.94 0.162 A
HETATM 29 N39 IM1 B 400 -6.691 17.445 22.858 0.92 10.94 -0.226 NA
HETATM 30 C38 IM1 B 400 -5.964 18.202 23.744 0.92 10.94 0.121 A
HETATM 31 C37 IM1 B 400 -6.192 17.653 25.003 0.92 10.94 0.121 A
HETATM 32 N36 IM1 B 400 -7.045 16.580 24.879 0.92 10.94 -0.226 NA
ENDBRANCH 24 28
ENDBRANCH 23 24
ENDBRANCH 20 21
BRANCH 20 33
HETATM 33 C21 IM1 B 400 -8.532 13.383 26.526 0.92 10.94 0.036 C
BRANCH 33 34
HETATM 34 C22 IM1 B 400 -9.803 13.494 27.363 0.92 10.94 -0.022 A
HETATM 35 C27 IM1 B 400 -11.014 13.079 26.802 0.92 10.94 -0.004 A
HETATM 36 C26 IM1 B 400 -12.189 13.181 27.539 0.92 10.94 -0.000 A
HETATM 37 C25 IM1 B 400 -12.150 13.691 28.828 0.92 10.94 -0.000 A
HETATM 38 C24 IM1 B 400 -10.946 14.103 29.386 0.92 10.94 -0.000 A
HETATM 39 C23 IM1 B 400 -9.767 14.010 28.662 0.92 10.94 -0.004 A
ENDBRANCH 33 34
ENDBRANCH 20 33
ENDBRANCH 19 20
ENDBRANCH 17 19
ENDBRANCH 9 17
ENDBRANCH 7 9
ENDBRANCH 5 6
ENDBRANCH 1 5
TORSDOF 14
ENDMDL
MODEL 3
REMARK VINA RESULT: -5.4 2.956 4.546
REMARK 14 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C1_1503 and O5_1507
REMARK 2 A between atoms: O5_1507 and C6_1508
REMARK I between atoms: C6_1508 and N8_1510
REMARK 3 A between atoms: N8_1510 and C9_1511
REMARK 4 A between atoms: C9_1511 and C10_1512
REMARK 5 A between atoms: C9_1511 and C17_1519
REMARK 6 A between atoms: C10_1512 and C11_1513
REMARK 7 A between atoms: C17_1519 and C19_1521
REMARK 8 A between atoms: C19_1521 and C20_1522
REMARK 9 A between atoms: C20_1522 and C28_1530
REMARK 10 A between atoms: C20_1522 and C21_1523
REMARK 11 A between atoms: C21_1523 and C22_1524
REMARK I between atoms: C28_1530 and N30_1532
REMARK 12 A between atoms: N30_1532 and C31_1533
REMARK 13 A between atoms: C31_1533 and C32_1534
REMARK 14 A between atoms: C31_1533 and C35_1537
ROOT
HETATM 1 C1 IM1 B 400 -10.699 17.963 31.144 0.92 10.94 0.103 C
HETATM 2 C2 IM1 B 400 -10.111 18.573 32.407 0.92 10.94 0.030 C
HETATM 3 C3 IM1 B 400 -11.318 19.035 30.249 0.92 10.94 0.030 C
HETATM 4 C4 IM1 B 400 -11.804 17.036 31.618 0.92 10.94 0.030 C
ENDROOT
BRANCH 1 5
HETATM 5 O5 IM1 B 400 -9.760 17.157 30.490 0.92 10.94 -0.289 OA
BRANCH 5 6
HETATM 6 C6 IM1 B 400 -10.018 15.985 29.766 0.92 10.94 0.383 C
HETATM 7 N8 IM1 B 400 -10.596 16.122 28.576 0.92 10.94 -0.211 NA
HETATM 8 O7 IM1 B 400 -9.727 14.869 30.186 0.92 10.94 -0.236 OA
BRANCH 7 9
HETATM 9 C9 IM1 B 400 -10.927 15.003 27.697 0.92 10.94 0.143 C
BRANCH 9 10
HETATM 10 C10 IM1 B 400 -12.447 14.882 27.648 0.92 10.94 0.053 C
BRANCH 10 11
HETATM 11 C11 IM1 B 400 -12.856 13.739 28.539 0.92 10.94 -0.020 A
HETATM 12 C16 IM1 B 400 -12.577 12.426 28.138 0.92 10.94 -0.004 A
HETATM 13 C15 IM1 B 400 -13.038 11.363 28.911 0.92 10.94 -0.000 A
HETATM 14 C14 IM1 B 400 -13.767 11.625 30.073 0.92 10.94 -0.000 A
HETATM 15 C13 IM1 B 400 -14.030 12.932 30.471 0.92 10.94 -0.000 A
HETATM 16 C12 IM1 B 400 -13.576 13.998 29.701 0.92 10.94 -0.004 A
ENDBRANCH 10 11
ENDBRANCH 9 10
BRANCH 9 17
HETATM 17 C17 IM1 B 400 -10.350 15.082 26.256 0.92 10.94 0.175 C
HETATM 18 O18 IM1 B 400 -9.521 16.252 26.057 0.92 10.94 -0.221 OA
BRANCH 17 19
HETATM 19 C19 IM1 B 400 -9.475 13.926 25.926 0.92 10.94 0.045 C
BRANCH 19 20
HETATM 20 C20 IM1 B 400 -9.985 13.174 24.746 0.92 10.94 0.088 C
BRANCH 20 21
HETATM 21 C28 IM1 B 400 -10.410 11.746 25.127 0.92 10.94 0.252 C
HETATM 22 O29 IM1 B 400 -11.351 11.149 24.594 0.92 10.94 -0.271 OA
HETATM 23 N30 IM1 B 400 -9.682 11.204 26.090 0.92 10.94 -0.232 NA
BRANCH 23 24
HETATM 24 C31 IM1 B 400 -9.915 9.874 26.636 0.92 10.94 0.164 C
BRANCH 24 25
HETATM 25 C32 IM1 B 400 -9.012 8.805 25.984 0.92 10.94 0.030 C
HETATM 26 C34 IM1 B 400 -7.861 9.501 25.279 0.92 10.94 0.003 C
HETATM 27 C33 IM1 B 400 -9.716 8.079 24.860 0.92 10.94 0.003 C
ENDBRANCH 24 25
BRANCH 24 28
HETATM 28 C35 IM1 B 400 -9.559 10.070 28.107 0.92 10.94 0.162 A
HETATM 29 N39 IM1 B 400 -9.269 11.285 28.492 0.92 10.94 -0.226 NA
HETATM 30 C38 IM1 B 400 -8.871 11.175 29.802 0.92 10.94 0.121 A
HETATM 31 C37 IM1 B 400 -8.964 9.823 30.124 0.92 10.94 0.121 A
HETATM 32 N36 IM1 B 400 -9.411 9.128 29.024 0.92 10.94 -0.226 NA
ENDBRANCH 24 28
ENDBRANCH 23 24
ENDBRANCH 20 21
BRANCH 20 33
HETATM 33 C21 IM1 B 400 -8.827 13.251 23.737 0.92 10.94 0.036 C
BRANCH 33 34
HETATM 34 C22 IM1 B 400 -8.834 14.353 22.681 0.92 10.94 -0.022 A
HETATM 35 C27 IM1 B 400 -7.613 14.806 22.175 0.92 10.94 -0.004 A
HETATM 36 C26 IM1 B 400 -7.592 15.818 21.222 0.92 10.94 -0.000 A
HETATM 37 C25 IM1 B 400 -8.783 16.370 20.777 0.92 10.94 -0.000 A
HETATM 38 C24 IM1 B 400 -9.998 15.920 21.280 0.92 10.94 -0.000 A
HETATM 39 C23 IM1 B 400 -10.034 14.913 22.233 0.92 10.94 -0.004 A
ENDBRANCH 33 34
ENDBRANCH 20 33
ENDBRANCH 19 20
ENDBRANCH 17 19
ENDBRANCH 9 17
ENDBRANCH 7 9
ENDBRANCH 5 6
ENDBRANCH 1 5
TORSDOF 14
ENDMDL
MODEL 4
REMARK VINA RESULT: -5.4 2.420 6.660
REMARK 14 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C1_1503 and O5_1507
REMARK 2 A between atoms: O5_1507 and C6_1508
REMARK I between atoms: C6_1508 and N8_1510
REMARK 3 A between atoms: N8_1510 and C9_1511
REMARK 4 A between atoms: C9_1511 and C10_1512
REMARK 5 A between atoms: C9_1511 and C17_1519
REMARK 6 A between atoms: C10_1512 and C11_1513
REMARK 7 A between atoms: C17_1519 and C19_1521
REMARK 8 A between atoms: C19_1521 and C20_1522
REMARK 9 A between atoms: C20_1522 and C28_1530
REMARK 10 A between atoms: C20_1522 and C21_1523
REMARK 11 A between atoms: C21_1523 and C22_1524
REMARK I between atoms: C28_1530 and N30_1532
REMARK 12 A between atoms: N30_1532 and C31_1533
REMARK 13 A between atoms: C31_1533 and C32_1534
REMARK 14 A between atoms: C31_1533 and C35_1537
ROOT
HETATM 1 C1 IM1 B 400 -6.256 6.928 26.311 0.92 10.94 0.103 C
HETATM 2 C2 IM1 B 400 -5.056 6.120 25.845 0.92 10.94 0.030 C
HETATM 3 C3 IM1 B 400 -6.172 7.231 27.805 0.92 10.94 0.030 C
HETATM 4 C4 IM1 B 400 -7.462 6.038 26.068 0.92 10.94 0.030 C
ENDROOT
BRANCH 1 5
HETATM 5 O5 IM1 B 400 -6.438 8.065 25.514 0.92 10.94 -0.289 OA
BRANCH 5 6
HETATM 6 C6 IM1 B 400 -7.104 9.245 25.873 0.92 10.94 0.383 C
HETATM 7 N8 IM1 B 400 -8.396 9.328 25.569 0.92 10.94 -0.211 NA
HETATM 8 O7 IM1 B 400 -6.545 10.173 26.450 0.92 10.94 -0.236 OA
BRANCH 7 9
HETATM 9 C9 IM1 B 400 -9.233 10.485 25.878 0.92 10.94 0.143 C
BRANCH 9 10
HETATM 10 C10 IM1 B 400 -10.132 10.745 24.673 0.92 10.94 0.053 C
BRANCH 10 11
HETATM 11 C11 IM1 B 400 -9.608 11.958 23.950 0.92 10.94 -0.020 A
HETATM 12 C16 IM1 B 400 -8.237 12.240 23.992 0.92 10.94 -0.004 A
HETATM 13 C15 IM1 B 400 -7.762 13.411 23.407 0.92 10.94 -0.000 A
HETATM 14 C14 IM1 B 400 -8.660 14.281 22.785 0.92 10.94 -0.000 A
HETATM 15 C13 IM1 B 400 -10.019 13.989 22.738 0.92 10.94 -0.000 A
HETATM 16 C12 IM1 B 400 -10.501 12.823 23.325 0.92 10.94 -0.004 A
ENDBRANCH 10 11
ENDBRANCH 9 10
BRANCH 9 17
HETATM 17 C17 IM1 B 400 -10.091 10.373 27.170 0.92 10.94 0.175 C
HETATM 18 O18 IM1 B 400 -9.298 10.518 28.372 0.92 10.94 -0.221 OA
BRANCH 17 19
HETATM 19 C19 IM1 B 400 -11.129 11.433 27.260 0.92 10.94 0.045 C
BRANCH 19 20
HETATM 20 C20 IM1 B 400 -10.574 12.695 27.824 0.92 10.94 0.088 C
BRANCH 20 21
HETATM 21 C28 IM1 B 400 -11.001 12.895 29.288 0.92 10.94 0.252 C
HETATM 22 O29 IM1 B 400 -10.204 13.103 30.208 0.92 10.94 -0.271 OA
HETATM 23 N30 IM1 B 400 -12.307 12.816 29.485 0.92 10.94 -0.232 NA
BRANCH 23 24
HETATM 24 C31 IM1 B 400 -12.942 12.945 30.790 0.92 10.94 0.164 C
BRANCH 24 25
HETATM 25 C32 IM1 B 400 -14.065 14.004 30.794 0.92 10.94 0.030 C
HETATM 26 C34 IM1 B 400 -13.992 14.800 29.504 0.92 10.94 0.003 C
HETATM 27 C33 IM1 B 400 -13.848 15.055 31.861 0.92 10.94 0.003 C
ENDBRANCH 24 25
BRANCH 24 28
HETATM 28 C35 IM1 B 400 -13.507 11.544 31.005 0.92 10.94 0.162 A
HETATM 29 N39 IM1 B 400 -14.654 11.455 31.625 0.92 10.94 -0.226 NA
HETATM 30 C38 IM1 B 400 -14.877 10.110 31.801 0.92 10.94 0.121 A
HETATM 31 C37 IM1 B 400 -13.786 9.458 31.233 0.92 10.94 0.121 A
HETATM 32 N36 IM1 B 400 -12.916 10.395 30.723 0.92 10.94 -0.226 NA
ENDBRANCH 24 28
ENDBRANCH 23 24
ENDBRANCH 20 21
BRANCH 20 33
HETATM 33 C21 IM1 B 400 -11.077 13.779 26.855 0.92 10.94 0.036 C
BRANCH 33 34
HETATM 34 C22 IM1 B 400 -10.109 14.861 26.385 0.92 10.94 -0.022 A
HETATM 35 C27 IM1 B 400 -8.762 14.758 26.742 0.92 10.94 -0.004 A
HETATM 36 C26 IM1 B 400 -7.863 15.738 26.337 0.92 10.94 -0.000 A
HETATM 37 C25 IM1 B 400 -8.307 16.809 25.578 0.92 10.94 -0.000 A
HETATM 38 C24 IM1 B 400 -9.647 16.911 25.222 0.92 10.94 -0.000 A
HETATM 39 C23 IM1 B 400 -10.556 15.943 25.621 0.92 10.94 -0.004 A
ENDBRANCH 33 34
ENDBRANCH 20 33
ENDBRANCH 19 20
ENDBRANCH 17 19
ENDBRANCH 9 17
ENDBRANCH 7 9
ENDBRANCH 5 6
ENDBRANCH 1 5
TORSDOF 14
ENDMDL
MODEL 5
REMARK VINA RESULT: -5.3 19.091 23.329
REMARK 14 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C1_1503 and O5_1507
REMARK 2 A between atoms: O5_1507 and C6_1508
REMARK I between atoms: C6_1508 and N8_1510
REMARK 3 A between atoms: N8_1510 and C9_1511
REMARK 4 A between atoms: C9_1511 and C10_1512
REMARK 5 A between atoms: C9_1511 and C17_1519
REMARK 6 A between atoms: C10_1512 and C11_1513
REMARK 7 A between atoms: C17_1519 and C19_1521
REMARK 8 A between atoms: C19_1521 and C20_1522
REMARK 9 A between atoms: C20_1522 and C28_1530
REMARK 10 A between atoms: C20_1522 and C21_1523
REMARK 11 A between atoms: C21_1523 and C22_1524
REMARK I between atoms: C28_1530 and N30_1532
REMARK 12 A between atoms: N30_1532 and C31_1533
REMARK 13 A between atoms: C31_1533 and C32_1534
REMARK 14 A between atoms: C31_1533 and C35_1537
ROOT
HETATM 1 C1 IM1 B 400 -11.857 30.421 32.663 0.92 10.94 0.103 C
HETATM 2 C2 IM1 B 400 -10.765 31.074 33.495 0.92 10.94 0.030 C
HETATM 3 C3 IM1 B 400 -11.754 28.898 32.712 0.92 10.94 0.030 C
HETATM 4 C4 IM1 B 400 -11.607 30.875 31.236 0.92 10.94 0.030 C
ENDROOT
BRANCH 1 5
HETATM 5 O5 IM1 B 400 -13.121 30.911 33.018 0.92 10.94 -0.289 OA
BRANCH 5 6
HETATM 6 C6 IM1 B 400 -14.116 30.230 33.731 0.92 10.94 0.383 C
HETATM 7 N8 IM1 B 400 -14.020 30.229 35.057 0.92 10.94 -0.211 NA
HETATM 8 O7 IM1 B 400 -15.051 29.656 33.180 0.92 10.94 -0.236 OA
BRANCH 7 9
HETATM 9 C9 IM1 B 400 -14.977 29.571 35.943 0.92 10.94 0.143 C
BRANCH 9 10
HETATM 10 C10 IM1 B 400 -14.204 29.021 37.138 0.92 10.94 0.053 C
BRANCH 10 11
HETATM 11 C11 IM1 B 400 -14.434 27.534 37.203 0.92 10.94 -0.020 A
HETATM 12 C16 IM1 B 400 -15.204 26.917 36.209 0.92 10.94 -0.004 A
HETATM 13 C15 IM1 B 400 -15.500 25.561 36.317 0.92 10.94 -0.000 A
HETATM 14 C14 IM1 B 400 -15.021 24.838 37.411 0.92 10.94 -0.000 A
HETATM 15 C13 IM1 B 400 -14.247 25.455 38.389 0.92 10.94 -0.000 A
HETATM 16 C12 IM1 B 400 -13.952 26.811 38.290 0.92 10.94 -0.004 A
ENDBRANCH 10 11
ENDBRANCH 9 10
BRANCH 9 17
HETATM 17 C17 IM1 B 400 -16.162 30.450 36.432 0.92 10.94 0.175 C
HETATM 18 O18 IM1 B 400 -15.889 31.865 36.302 0.92 10.94 -0.221 OA
BRANCH 17 19
HETATM 19 C19 IM1 B 400 -17.404 30.221 35.650 0.92 10.94 0.045 C
BRANCH 19 20
HETATM 20 C20 IM1 B 400 -18.342 29.313 36.367 0.92 10.94 0.088 C
BRANCH 20 21
HETATM 21 C28 IM1 B 400 -19.807 29.728 36.150 0.92 10.94 0.252 C
HETATM 22 O29 IM1 B 400 -20.770 29.051 36.524 0.92 10.94 -0.271 OA
HETATM 23 N30 IM1 B 400 -19.954 30.879 35.514 0.92 10.94 -0.232 NA
BRANCH 23 24
HETATM 24 C31 IM1 B 400 -21.245 31.460 35.172 0.92 10.94 0.164 C
BRANCH 24 25
HETATM 25 C32 IM1 B 400 -21.612 32.653 36.081 0.92 10.94 0.030 C
HETATM 26 C34 IM1 B 400 -20.333 33.285 36.599 0.92 10.94 0.003 C
HETATM 27 C33 IM1 B 400 -22.313 32.207 37.345 0.92 10.94 0.003 C
ENDBRANCH 24 25
BRANCH 24 28
HETATM 28 C35 IM1 B 400 -21.014 31.916 33.734 0.92 10.94 0.162 A
HETATM 29 N39 IM1 B 400 -20.224 31.181 32.997 0.92 10.94 -0.226 NA
HETATM 30 C38 IM1 B 400 -20.083 31.860 31.811 0.92 10.94 0.121 A
HETATM 31 C37 IM1 B 400 -20.851 33.015 31.932 0.92 10.94 0.121 A
HETATM 32 N36 IM1 B 400 -21.445 33.034 33.173 0.92 10.94 -0.226 NA
ENDBRANCH 24 28
ENDBRANCH 23 24
ENDBRANCH 20 21
BRANCH 20 33
HETATM 33 C21 IM1 B 400 -17.867 29.379 37.829 0.92 10.94 0.036 C
BRANCH 33 34
HETATM 34 C22 IM1 B 400 -17.768 28.088 38.636 0.92 10.94 -0.022 A
HETATM 35 C27 IM1 B 400 -17.050 28.099 39.835 0.92 10.94 -0.004 A
HETATM 36 C26 IM1 B 400 -16.934 26.932 40.582 0.92 10.94 -0.000 A
HETATM 37 C25 IM1 B 400 -17.535 25.766 40.135 0.92 10.94 -0.000 A
HETATM 38 C24 IM1 B 400 -18.250 25.755 38.944 0.92 10.94 -0.000 A
HETATM 39 C23 IM1 B 400 -18.372 26.910 38.186 0.92 10.94 -0.004 A
ENDBRANCH 33 34
ENDBRANCH 20 33
ENDBRANCH 19 20
ENDBRANCH 17 19
ENDBRANCH 9 17
ENDBRANCH 7 9
ENDBRANCH 5 6
ENDBRANCH 1 5
TORSDOF 14
ENDMDL
MODEL 6
REMARK VINA RESULT: -5.2 2.745 6.743
REMARK 14 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C1_1503 and O5_1507
REMARK 2 A between atoms: O5_1507 and C6_1508
REMARK I between atoms: C6_1508 and N8_1510
REMARK 3 A between atoms: N8_1510 and C9_1511
REMARK 4 A between atoms: C9_1511 and C10_1512
REMARK 5 A between atoms: C9_1511 and C17_1519
REMARK 6 A between atoms: C10_1512 and C11_1513
REMARK 7 A between atoms: C17_1519 and C19_1521
REMARK 8 A between atoms: C19_1521 and C20_1522
REMARK 9 A between atoms: C20_1522 and C28_1530
REMARK 10 A between atoms: C20_1522 and C21_1523
REMARK 11 A between atoms: C21_1523 and C22_1524
REMARK I between atoms: C28_1530 and N30_1532
REMARK 12 A between atoms: N30_1532 and C31_1533
REMARK 13 A between atoms: C31_1533 and C32_1534
REMARK 14 A between atoms: C31_1533 and C35_1537
ROOT
HETATM 1 C1 IM1 B 400 -4.856 5.581 26.075 0.92 10.94 0.103 C
HETATM 2 C2 IM1 B 400 -3.412 5.177 25.828 0.92 10.94 0.030 C
HETATM 3 C3 IM1 B 400 -5.240 5.396 27.542 0.92 10.94 0.030 C
HETATM 4 C4 IM1 B 400 -5.692 4.630 25.236 0.92 10.94 0.030 C
ENDROOT
BRANCH 1 5
HETATM 5 O5 IM1 B 400 -5.110 6.868 25.584 0.92 10.94 -0.289 OA
BRANCH 5 6
HETATM 6 C6 IM1 B 400 -5.917 7.849 26.176 0.92 10.94 0.383 C
HETATM 7 N8 IM1 B 400 -7.233 7.706 26.054 0.92 10.94 -0.211 NA
HETATM 8 O7 IM1 B 400 -5.454 8.804 26.793 0.92 10.94 -0.236 OA
BRANCH 7 9
HETATM 9 C9 IM1 B 400 -8.210 8.636 26.617 0.92 10.94 0.143 C
BRANCH 9 10
HETATM 10 C10 IM1 B 400 -9.427 8.647 25.697 0.92 10.94 0.053 C
BRANCH 10 11
HETATM 11 C11 IM1 B 400 -9.418 9.937 24.920 0.92 10.94 -0.020 A
HETATM 12 C16 IM1 B 400 -10.615 10.411 24.368 0.92 10.94 -0.004 A
HETATM 13 C15 IM1 B 400 -10.595 11.551 23.569 0.92 10.94 -0.000 A
HETATM 14 C14 IM1 B 400 -9.383 12.204 23.336 0.92 10.94 -0.000 A
HETATM 15 C13 IM1 B 400 -8.199 11.734 23.897 0.92 10.94 -0.000 A
HETATM 16 C12 IM1 B 400 -8.213 10.593 24.693 0.92 10.94 -0.004 A
ENDBRANCH 10 11
ENDBRANCH 9 10
BRANCH 9 17
HETATM 17 C17 IM1 B 400 -8.648 8.353 28.081 0.92 10.94 0.175 C
HETATM 18 O18 IM1 B 400 -7.832 9.058 29.047 0.92 10.94 -0.221 OA
BRANCH 17 19
HETATM 19 C19 IM1 B 400 -10.041 8.793 28.355 0.92 10.94 0.045 C
BRANCH 19 20
HETATM 20 C20 IM1 B 400 -10.070 10.081 29.104 0.92 10.94 0.088 C
BRANCH 20 21
HETATM 21 C28 IM1 B 400 -10.693 9.909 30.499 0.92 10.94 0.252 C
HETATM 22 O29 IM1 B 400 -10.064 10.069 31.551 0.92 10.94 -0.271 OA
HETATM 23 N30 IM1 B 400 -11.970 9.564 30.482 0.92 10.94 -0.232 NA
BRANCH 23 24
HETATM 24 C31 IM1 B 400 -12.763 9.319 31.679 0.92 10.94 0.164 C
BRANCH 24 25
HETATM 25 C32 IM1 B 400 -14.261 9.626 31.465 0.92 10.94 0.030 C
HETATM 26 C34 IM1 B 400 -14.387 10.806 30.519 0.92 10.94 0.003 C
HETATM 27 C33 IM1 B 400 -14.922 10.127 32.730 0.92 10.94 0.003 C
ENDBRANCH 24 25
BRANCH 24 28
HETATM 28 C35 IM1 B 400 -12.535 7.827 31.908 0.92 10.94 0.162 A
HETATM 29 N39 IM1 B 400 -13.215 7.001 31.158 0.92 10.94 -0.226 NA
HETATM 30 C38 IM1 B 400 -12.930 5.745 31.638 0.92 10.94 0.121 A
HETATM 31 C37 IM1 B 400 -12.044 5.925 32.696 0.92 10.94 0.121 A
HETATM 32 N36 IM1 B 400 -11.798 7.270 32.855 0.92 10.94 -0.226 NA
ENDBRANCH 24 28
ENDBRANCH 23 24
ENDBRANCH 20 21
BRANCH 20 33
HETATM 33 C21 IM1 B 400 -10.841 11.028 28.169 0.92 10.94 0.036 C
BRANCH 33 34
HETATM 34 C22 IM1 B 400 -10.127 12.249 27.595 0.92 10.94 -0.022 A
HETATM 35 C27 IM1 B 400 -10.865 13.165 26.841 0.92 10.94 -0.004 A
HETATM 36 C26 IM1 B 400 -10.236 14.279 26.296 0.92 10.94 -0.000 A
HETATM 37 C25 IM1 B 400 -8.879 14.474 26.508 0.92 10.94 -0.000 A
HETATM 38 C24 IM1 B 400 -8.146 13.564 27.258 0.92 10.94 -0.000 A
HETATM 39 C23 IM1 B 400 -8.760 12.447 27.805 0.92 10.94 -0.004 A
ENDBRANCH 33 34
ENDBRANCH 20 33
ENDBRANCH 19 20
ENDBRANCH 17 19
ENDBRANCH 9 17
ENDBRANCH 7 9
ENDBRANCH 5 6
ENDBRANCH 1 5
TORSDOF 14
ENDMDL
MODEL 7
REMARK VINA RESULT: -5.2 3.300 6.839
REMARK 14 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C1_1503 and O5_1507
REMARK 2 A between atoms: O5_1507 and C6_1508
REMARK I between atoms: C6_1508 and N8_1510
REMARK 3 A between atoms: N8_1510 and C9_1511
REMARK 4 A between atoms: C9_1511 and C10_1512
REMARK 5 A between atoms: C9_1511 and C17_1519
REMARK 6 A between atoms: C10_1512 and C11_1513
REMARK 7 A between atoms: C17_1519 and C19_1521
REMARK 8 A between atoms: C19_1521 and C20_1522
REMARK 9 A between atoms: C20_1522 and C28_1530
REMARK 10 A between atoms: C20_1522 and C21_1523
REMARK 11 A between atoms: C21_1523 and C22_1524
REMARK I between atoms: C28_1530 and N30_1532
REMARK 12 A between atoms: N30_1532 and C31_1533
REMARK 13 A between atoms: C31_1533 and C32_1534
REMARK 14 A between atoms: C31_1533 and C35_1537
ROOT
HETATM 1 C1 IM1 B 400 -10.070 10.461 31.191 0.92 10.94 0.103 C
HETATM 2 C2 IM1 B 400 -11.405 9.798 31.487 0.92 10.94 0.030 C
HETATM 3 C3 IM1 B 400 -9.308 9.708 30.102 0.92 10.94 0.030 C
HETATM 4 C4 IM1 B 400 -9.278 10.371 32.483 0.92 10.94 0.030 C
ENDROOT
BRANCH 1 5
HETATM 5 O5 IM1 B 400 -10.234 11.826 30.923 0.92 10.94 -0.289 OA
BRANCH 5 6
HETATM 6 C6 IM1 B 400 -10.084 12.462 29.683 0.92 10.94 0.383 C
HETATM 7 N8 IM1 B 400 -11.139 12.473 28.875 0.92 10.94 -0.211 NA
HETATM 8 O7 IM1 B 400 -9.036 13.000 29.337 0.92 10.94 -0.236 OA
BRANCH 7 9
HETATM 9 C9 IM1 B 400 -11.149 13.098 27.554 0.92 10.94 0.143 C
BRANCH 9 10
HETATM 10 C10 IM1 B 400 -11.536 12.030 26.536 0.92 10.94 0.053 C
BRANCH 10 11
HETATM 11 C11 IM1 B 400 -10.469 11.983 25.475 0.92 10.94 -0.020 A
HETATM 12 C16 IM1 B 400 -9.155 12.331 25.811 0.92 10.94 -0.004 A
HETATM 13 C15 IM1 B 400 -8.184 12.382 24.813 0.92 10.94 -0.000 A
HETATM 14 C14 IM1 B 400 -8.538 12.081 23.496 0.92 10.94 -0.000 A
HETATM 15 C13 IM1 B 400 -9.843 11.724 23.172 0.92 10.94 -0.000 A
HETATM 16 C12 IM1 B 400 -10.818 11.676 24.163 0.92 10.94 -0.004 A
ENDBRANCH 10 11
ENDBRANCH 9 10
BRANCH 9 17
HETATM 17 C17 IM1 B 400 -12.069 14.341 27.401 0.92 10.94 0.175 C
HETATM 18 O18 IM1 B 400 -13.155 14.345 28.358 0.92 10.94 -0.221 OA
BRANCH 17 19
HETATM 19 C19 IM1 B 400 -11.345 15.619 27.630 0.92 10.94 0.045 C
BRANCH 19 20
HETATM 20 C20 IM1 B 400 -10.047 15.650 26.900 0.92 10.94 0.088 C
BRANCH 20 21
HETATM 21 C28 IM1 B 400 -8.919 16.216 27.778 0.92 10.94 0.252 C
HETATM 22 O29 IM1 B 400 -7.719 16.095 27.509 0.92 10.94 -0.271 OA
HETATM 23 N30 IM1 B 400 -9.341 16.844 28.863 0.92 10.94 -0.232 NA
BRANCH 23 24
HETATM 24 C31 IM1 B 400 -8.458 17.437 29.858 0.92 10.94 0.164 C
BRANCH 24 25
HETATM 25 C32 IM1 B 400 -8.564 18.977 29.895 0.92 10.94 0.030 C
HETATM 26 C34 IM1 B 400 -9.158 19.458 28.583 0.92 10.94 0.003 C
HETATM 27 C33 IM1 B 400 -7.204 19.638 29.921 0.92 10.94 0.003 C
ENDBRANCH 24 25
BRANCH 24 28
HETATM 28 C35 IM1 B 400 -8.978 16.819 31.152 0.92 10.94 0.162 A
HETATM 29 N39 IM1 B 400 -8.685 15.564 31.371 0.92 10.94 -0.226 NA
HETATM 30 C38 IM1 B 400 -9.362 15.219 32.515 0.92 10.94 0.121 A
HETATM 31 C37 IM1 B 400 -10.044 16.363 32.923 0.92 10.94 0.121 A
HETATM 32 N36 IM1 B 400 -9.784 17.383 32.036 0.92 10.94 -0.226 NA
ENDBRANCH 24 28
ENDBRANCH 23 24
ENDBRANCH 20 21
BRANCH 20 33
HETATM 33 C21 IM1 B 400 -10.357 16.478 25.641 0.92 10.94 0.036 C
BRANCH 33 34
HETATM 34 C22 IM1 B 400 -9.752 16.054 24.306 0.92 10.94 -0.022 A
HETATM 35 C27 IM1 B 400 -10.606 15.609 23.293 0.92 10.94 -0.004 A
HETATM 36 C26 IM1 B 400 -10.078 15.205 22.072 0.92 10.94 -0.000 A
HETATM 37 C25 IM1 B 400 -8.708 15.249 21.866 0.92 10.94 -0.000 A
HETATM 38 C24 IM1 B 400 -7.859 15.693 22.872 0.92 10.94 -0.000 A
HETATM 39 C23 IM1 B 400 -8.371 16.096 24.096 0.92 10.94 -0.004 A
ENDBRANCH 33 34
ENDBRANCH 20 33
ENDBRANCH 19 20
ENDBRANCH 17 19
ENDBRANCH 9 17
ENDBRANCH 7 9
ENDBRANCH 5 6
ENDBRANCH 1 5
TORSDOF 14
ENDMDL
MODEL 8
REMARK VINA RESULT: -5.1 2.144 5.535
REMARK 14 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C1_1503 and O5_1507
REMARK 2 A between atoms: O5_1507 and C6_1508
REMARK I between atoms: C6_1508 and N8_1510
REMARK 3 A between atoms: N8_1510 and C9_1511
REMARK 4 A between atoms: C9_1511 and C10_1512
REMARK 5 A between atoms: C9_1511 and C17_1519
REMARK 6 A between atoms: C10_1512 and C11_1513
REMARK 7 A between atoms: C17_1519 and C19_1521
REMARK 8 A between atoms: C19_1521 and C20_1522
REMARK 9 A between atoms: C20_1522 and C28_1530
REMARK 10 A between atoms: C20_1522 and C21_1523
REMARK 11 A between atoms: C21_1523 and C22_1524
REMARK I between atoms: C28_1530 and N30_1532
REMARK 12 A between atoms: N30_1532 and C31_1533
REMARK 13 A between atoms: C31_1533 and C32_1534
REMARK 14 A between atoms: C31_1533 and C35_1537
ROOT
HETATM 1 C1 IM1 B 400 -8.697 16.989 27.699 0.92 10.94 0.103 C
HETATM 2 C2 IM1 B 400 -8.046 16.822 29.062 0.92 10.94 0.030 C
HETATM 3 C3 IM1 B 400 -7.648 17.082 26.593 0.92 10.94 0.030 C
HETATM 4 C4 IM1 B 400 -9.444 18.309 27.765 0.92 10.94 0.030 C
ENDROOT
BRANCH 1 5
HETATM 5 O5 IM1 B 400 -9.663 15.999 27.477 0.92 10.94 -0.289 OA
BRANCH 5 6
HETATM 6 C6 IM1 B 400 -9.967 15.380 26.257 0.92 10.94 0.383 C
HETATM 7 N8 IM1 B 400 -9.491 14.153 26.064 0.92 10.94 -0.211 NA
HETATM 8 O7 IM1 B 400 -10.646 15.922 25.390 0.92 10.94 -0.236 OA
BRANCH 7 9
HETATM 9 C9 IM1 B 400 -9.722 13.371 24.852 0.92 10.94 0.143 C
BRANCH 9 10
HETATM 10 C10 IM1 B 400 -8.463 13.459 23.994 0.92 10.94 0.053 C
BRANCH 10 11
HETATM 11 C11 IM1 B 400 -8.723 14.433 22.876 0.92 10.94 -0.020 A
HETATM 12 C16 IM1 B 400 -10.035 14.616 22.420 0.92 10.94 -0.004 A
HETATM 13 C15 IM1 B 400 -10.268 15.443 21.324 0.92 10.94 -0.000 A
HETATM 14 C14 IM1 B 400 -9.191 16.079 20.701 0.92 10.94 -0.000 A
HETATM 15 C13 IM1 B 400 -7.892 15.901 21.167 0.92 10.94 -0.000 A
HETATM 16 C12 IM1 B 400 -7.652 15.072 22.259 0.92 10.94 -0.004 A
ENDBRANCH 10 11
ENDBRANCH 9 10
BRANCH 9 17
HETATM 17 C17 IM1 B 400 -10.116 11.884 25.072 0.92 10.94 0.175 C
HETATM 18 O18 IM1 B 400 -11.233 11.481 24.243 0.92 10.94 -0.221 OA
BRANCH 17 19
HETATM 19 C19 IM1 B 400 -9.018 10.944 24.725 0.92 10.94 0.045 C
BRANCH 19 20
HETATM 20 C20 IM1 B 400 -8.783 9.953 25.812 0.92 10.94 0.088 C
BRANCH 20 21
HETATM 21 C28 IM1 B 400 -8.254 10.628 27.088 0.92 10.94 0.252 C
HETATM 22 O29 IM1 B 400 -7.351 11.471 27.089 0.92 10.94 -0.271 OA
HETATM 23 N30 IM1 B 400 -8.845 10.222 28.199 0.92 10.94 -0.232 NA
BRANCH 23 24
HETATM 24 C31 IM1 B 400 -8.493 10.699 29.530 0.92 10.94 0.164 C
BRANCH 24 25
HETATM 25 C32 IM1 B 400 -9.694 11.332 30.265 0.92 10.94 0.030 C
HETATM 26 C34 IM1 B 400 -10.955 11.061 29.464 0.92 10.94 0.003 C
HETATM 27 C33 IM1 B 400 -9.615 12.843 30.282 0.92 10.94 0.003 C
ENDBRANCH 24 25
BRANCH 24 28
HETATM 28 C35 IM1 B 400 -8.044 9.412 30.218 0.92 10.94 0.162 A
HETATM 29 N39 IM1 B 400 -8.600 8.300 29.817 0.92 10.94 -0.226 NA
HETATM 30 C38 IM1 B 400 -8.128 7.324 30.661 0.92 10.94 0.121 A
HETATM 31 C37 IM1 B 400 -7.269 7.963 31.552 0.92 10.94 0.121 A
HETATM 32 N36 IM1 B 400 -7.225 9.305 31.250 0.92 10.94 -0.226 NA
ENDBRANCH 24 28
ENDBRANCH 23 24
ENDBRANCH 20 21
BRANCH 20 33
HETATM 33 C21 IM1 B 400 -7.820 8.936 25.176 0.92 10.94 0.036 C
BRANCH 33 34
HETATM 34 C22 IM1 B 400 -7.364 7.732 25.996 0.92 10.94 -0.022 A
HETATM 35 C27 IM1 B 400 -8.311 6.772 26.362 0.92 10.94 -0.004 A
HETATM 36 C26 IM1 B 400 -7.923 5.672 27.119 0.92 10.94 -0.000 A
HETATM 37 C25 IM1 B 400 -6.598 5.534 27.504 0.92 10.94 -0.000 A
HETATM 38 C24 IM1 B 400 -5.656 6.489 27.139 0.92 10.94 -0.000 A
HETATM 39 C23 IM1 B 400 -6.029 7.592 26.387 0.92 10.94 -0.004 A
ENDBRANCH 33 34
ENDBRANCH 20 33
ENDBRANCH 19 20
ENDBRANCH 17 19
ENDBRANCH 9 17
ENDBRANCH 7 9
ENDBRANCH 5 6
ENDBRANCH 1 5
TORSDOF 14
ENDMDL
MODEL 9
REMARK VINA RESULT: -5.1 19.770 24.290
REMARK 14 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C1_1503 and O5_1507
REMARK 2 A between atoms: O5_1507 and C6_1508
REMARK I between atoms: C6_1508 and N8_1510
REMARK 3 A between atoms: N8_1510 and C9_1511
REMARK 4 A between atoms: C9_1511 and C10_1512
REMARK 5 A between atoms: C9_1511 and C17_1519
REMARK 6 A between atoms: C10_1512 and C11_1513
REMARK 7 A between atoms: C17_1519 and C19_1521
REMARK 8 A between atoms: C19_1521 and C20_1522
REMARK 9 A between atoms: C20_1522 and C28_1530
REMARK 10 A between atoms: C20_1522 and C21_1523
REMARK 11 A between atoms: C21_1523 and C22_1524
REMARK I between atoms: C28_1530 and N30_1532
REMARK 12 A between atoms: N30_1532 and C31_1533
REMARK 13 A between atoms: C31_1533 and C32_1534
REMARK 14 A between atoms: C31_1533 and C35_1537
ROOT
HETATM 1 C1 IM1 B 400 -24.167 26.278 22.294 0.92 10.94 0.103 C
HETATM 2 C2 IM1 B 400 -22.823 25.785 22.804 0.92 10.94 0.030 C
HETATM 3 C3 IM1 B 400 -25.270 26.041 23.323 0.92 10.94 0.030 C
HETATM 4 C4 IM1 B 400 -24.467 25.439 21.064 0.92 10.94 0.030 C
ENDROOT
BRANCH 1 5
HETATM 5 O5 IM1 B 400 -24.082 27.606 21.855 0.92 10.94 -0.289 OA
BRANCH 5 6
HETATM 6 C6 IM1 B 400 -23.788 28.732 22.636 0.92 10.94 0.383 C
HETATM 7 N8 IM1 B 400 -23.076 29.698 22.063 0.92 10.94 -0.211 NA
HETATM 8 O7 IM1 B 400 -24.165 28.849 23.798 0.92 10.94 -0.236 OA
BRANCH 7 9
HETATM 9 C9 IM1 B 400 -22.690 30.935 22.737 0.92 10.94 0.143 C
BRANCH 9 10
HETATM 10 C10 IM1 B 400 -23.966 31.700 23.074 0.92 10.94 0.053 C
BRANCH 10 11
HETATM 11 C11 IM1 B 400 -24.049 32.899 22.167 0.92 10.94 -0.020 A
HETATM 12 C16 IM1 B 400 -22.870 33.449 21.651 0.92 10.94 -0.004 A
HETATM 13 C15 IM1 B 400 -22.934 34.614 20.890 0.92 10.94 -0.000 A
HETATM 14 C14 IM1 B 400 -24.174 35.210 20.652 0.92 10.94 -0.000 A
HETATM 15 C13 IM1 B 400 -25.344 34.651 21.158 0.92 10.94 -0.000 A
HETATM 16 C12 IM1 B 400 -25.285 33.491 21.923 0.92 10.94 -0.004 A
ENDBRANCH 10 11
ENDBRANCH 9 10
BRANCH 9 17
HETATM 17 C17 IM1 B 400 -21.815 30.767 24.011 0.92 10.94 0.175 C
HETATM 18 O18 IM1 B 400 -20.625 31.590 23.974 0.92 10.94 -0.221 OA
BRANCH 17 19
HETATM 19 C19 IM1 B 400 -22.528 31.171 25.251 0.92 10.94 0.045 C
BRANCH 19 20
HETATM 20 C20 IM1 B 400 -21.575 31.573 26.322 0.92 10.94 0.088 C
BRANCH 20 21
HETATM 21 C28 IM1 B 400 -21.352 30.439 27.336 0.92 10.94 0.252 C
HETATM 22 O29 IM1 B 400 -21.938 30.369 28.422 0.92 10.94 -0.271 OA
HETATM 23 N30 IM1 B 400 -20.465 29.536 26.951 0.92 10.94 -0.232 NA
BRANCH 23 24
HETATM 24 C31 IM1 B 400 -20.070 28.388 27.755 0.92 10.94 0.164 C
BRANCH 24 25
HETATM 25 C32 IM1 B 400 -19.297 27.333 26.934 0.92 10.94 0.030 C
HETATM 26 C34 IM1 B 400 -19.496 25.972 27.576 0.92 10.94 0.003 C
HETATM 27 C33 IM1 B 400 -17.800 27.537 27.015 0.92 10.94 0.003 C
ENDBRANCH 24 25
BRANCH 24 28
HETATM 28 C35 IM1 B 400 -19.171 29.033 28.806 0.92 10.94 0.162 A
HETATM 29 N39 IM1 B 400 -19.026 28.395 29.937 0.92 10.94 -0.226 NA
HETATM 30 C38 IM1 B 400 -18.288 29.228 30.741 0.92 10.94 0.121 A
HETATM 31 C37 IM1 B 400 -18.025 30.367 29.984 0.92 10.94 0.121 A
HETATM 32 N36 IM1 B 400 -18.597 30.224 28.741 0.92 10.94 -0.226 NA
ENDBRANCH 24 28
ENDBRANCH 23 24
ENDBRANCH 20 21
BRANCH 20 33
HETATM 33 C21 IM1 B 400 -22.206 32.846 26.912 0.92 10.94 0.036 C
BRANCH 33 34
HETATM 34 C22 IM1 B 400 -22.662 33.955 25.968 0.92 10.94 -0.022 A
HETATM 35 C27 IM1 B 400 -21.697 34.650 25.234 0.92 10.94 -0.004 A
HETATM 36 C26 IM1 B 400 -22.085 35.673 24.376 0.92 10.94 -0.000 A
HETATM 37 C25 IM1 B 400 -23.428 35.996 24.253 0.92 10.94 -0.000 A
HETATM 38 C24 IM1 B 400 -24.387 35.304 24.982 0.92 10.94 -0.000 A
HETATM 39 C23 IM1 B 400 -24.015 34.283 25.843 0.92 10.94 -0.004 A
ENDBRANCH 33 34
ENDBRANCH 20 33
ENDBRANCH 19 20
ENDBRANCH 17 19
ENDBRANCH 9 17
ENDBRANCH 7 9
ENDBRANCH 5 6
ENDBRANCH 1 5
TORSDOF 14
ENDMDL