| blob | daa9356449db604bebec57ca4cb5b8fc35b8f522 |
1 ;
2 ;
3 ; This source code is part of
4 ;
5 ; G R O M A C S
6 ;
7 ; GROningen MAchine for Chemical Simulations
8 ;
9 ; VERSION 3.0b
10 ;
11 ; Copyright (c) 1991-2001
12 ; BIOSON Research Institute, Dept. of Biophysical Chemistry
13 ; University of Groningen, The Netherlands
14 ;
15 ; Please use these references in all publications using GROMACS:
16 ; GROMACS: A message-passing parallel molecular dynamics implementation
17 ; H.J.C. Berendsen, D. van der Spoel and R. van Drunen
18 ; Comp. Phys. Comm. 91, 43-56 (1995)
19 ;
20 ; GROMACS 3.0: A package for molecular simulation and trajectory analysis
21 ; Erik Lindahl, Berk Hess and David van der Spoel
22 ; J. Mol. Mod. 7 pp. 306-317 (2001)
23 ;
24 ; Also check out our WWW page:
25 ; http://www.gromacs.org
26 ; or e-mail to:
27 ; gromacs@gromacs.org
28 ;
29 ; And Hey:
30 ; GROningen MAchine for Chemical Simulation
31 ;
32 [ bondedtypes ]
33 ; Col 1: Type of bond
34 ; Col 2: Type of angles
35 ; Col 3: Type of proper dihedrals
36 ; Col 4: Type of improper dihedrals
37 ; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
38 ; Col 6: Number of excluded neighbors for nonbonded interactions
39 ; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
40 ; Col 8: Remove propers over the same bond as an improper if it is 1
41 ; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
42 1 1 1 2 0 3 0 1
44 [ ABU ]
45 [ atoms ]
46 N N -0.280 0
47 H H 0.280 0
48 CA CH1 0.000 1
49 CB CH2 0.000 2
50 CG CH3 0.000 3
51 C C 0.380 4
52 O O -0.380 4
53 [ bonds ]
54 N H
55 N CA
56 CA C
57 C O
58 -C N
59 CA CB
60 CB CG
61 [ impropers ]
62 N -C CA H
63 -C -CA N -O
64 CA N C CB
66 [ ACE ]
67 [ atoms ]
68 CA CH3 0.000 0
69 C C 0.380 1
70 O O -0.380 1
71 [ bonds ]
72 C CA
73 C O
75 [ ADE ]
76 [ atoms ]
77 P P 0.990 0
78 O1P OM -0.635 0
79 O2P OM -0.635 0
80 O5* OS -0.360 0
81 C5* CS2 0.000 1
82 C4* CS1 0.160 2
83 O4* OS -0.360 2
84 C1* CS1 0.200 2
85 N9 NR5* -0.200 3
86 C4 CB 0.200 3
87 N3 NR6 -0.360 4
88 C2 CR61 0.360 4
89 N1 NR6 -0.360 5
90 C6 CB 0.360 5
91 N6 NT -0.830 6
92 H61 H 0.415 6
93 H62 H 0.415 6
94 C5 CB 0.000 7
95 N7 NR5 -0.360 8
96 C8 CR51 0.360 8
97 C2* CS1 0.150 9
98 O2* OA -0.548 9
99 H2* HO 0.398 9
100 C3* CS1 0.000 10
101 O3* OS -0.360 11
102 [ bonds ]
103 P O1P
104 P O2P
105 P O5*
106 O5* C5*
107 C5* C4*
108 C4* O4*
109 C4* C3*
110 O4* C1*
111 C1* N9
112 C1* C2*
113 N9 C4
114 N9 C8
115 C4 N3
116 C4 C5
117 N3 C2
118 C2 N1
119 N1 C6
120 C6 N6
121 C6 C5
122 N6 H61
123 N6 H62
124 C5 N7
125 N7 C8
126 C2* O2*
127 C2* C3*
128 O2* H2*
129 C3* O3*
130 -O3* P
131 [ impropers ]
132 C4* O4* C5* C3*
133 C3* C2* O3* C4*
134 C1* N9 O4* C2*
135 N9 C8 C4 C1*
136 C4 N9 C8 N7
137 C8 N9 C4 C5
138 N9 C8 N7 C5
139 N9 C4 C5 N7
140 C8 N7 C5 C4
141 C4 N9 N3 C5
142 C5 C6 N7 C4
143 N3 C4 C5 C6
144 C4 C5 C6 N1
145 C5 C4 N3 C2
146 C5 C6 N1 C2
147 C4 N3 C2 N1
148 N3 C2 N1 C6
149 C6 C5 N1 N6
150 N6 H61 H62 C6
151 C2* O2* C3* C1*
153 [ AIB ]
154 [ atoms ]
155 N N -0.280 0
156 H H 0.280 0
157 CA CH1 0.000 1
158 CB1 CH3 0.000 2
159 CB2 CH3 0.000 3
160 C C 0.380 4
161 O O -0.380 4
162 [ bonds ]
163 N H
164 N CA
165 CA C
166 C O
167 -C N
168 CA CB1
169 CA CB2
170 [ impropers ]
171 N -C CA H
172 -C -CA N -O
173 CA N C CB1
175 [ ALA ]
176 [ atoms ]
177 N N -0.280 0
178 H H 0.280 0
179 CA CH1 0.000 1
180 CB CH3 0.000 2
181 C C 0.380 3
182 O O -0.380 3
183 [ bonds ]
184 N H
185 N CA
186 CA C
187 C O
188 -C N
189 CA CB
190 [ impropers ]
191 N -C CA H
192 -C -CA N -O
193 CA N C CB
195 [ ARG ]
196 [ atoms ]
197 N N -0.280 0
198 H H 0.280 0
199 CA CH1 0.000 1
200 CB CH2 0.000 2
201 CG CH2 0.000 3
202 CD CH2 0.090 4
203 NE NE -0.110 4
204 HE H 0.240 4
205 CZ C 0.340 4
206 NH1 NZ -0.260 4
207 HH11 H 0.240 4
208 HH12 H 0.240 4
209 NH2 NZ -0.260 4
210 HH21 H 0.240 4
211 HH22 H 0.240 4
212 C C 0.380 5
213 O O -0.380 5
214 [ bonds ]
215 N H
216 N CA
217 CA C
218 C O
219 -C N
220 CA CB
221 CB CG
222 CG CD
223 CD NE
224 NE HE
225 NE CZ
226 CZ NH1
227 CZ NH2
228 NH1 HH11
229 NH1 HH12
230 NH2 HH21
231 NH2 HH22
232 [ impropers ]
233 N -C CA H
234 -C -CA N -O
235 CA N C CB
236 NE CD CZ HE
237 CZ NH1 NH2 NE
238 NH1 HH11 HH12 CZ
239 NH2 HH21 HH22 CZ
241 [ ARGN ]
242 [ atoms ]
243 N N -0.280 0
244 H H 0.280 0
245 CA CH1 0.000 1
246 CB CH2 0.000 2
247 CG CH2 0.000 3
248 CD CH2 0.000 4
249 NE NE -0.280 5
250 HE H 0.280 5
251 CZ C 0.150 6
252 NH1 NE -0.548 6
253 HH1 H 0.398 6
254 NH2 NZ -0.830 7
255 HH21 H 0.415 7
256 HH22 H 0.415 7
257 C C 0.380 8
258 O O -0.380 8
259 [ bonds ]
260 N H
261 N CA
262 CA C
263 C O
264 -C N
265 CA CB
266 CB CG
267 CG CD
268 CD NE
269 NE HE
270 NE CZ
271 CZ NH1
272 CZ NH2
273 NH1 HH1
274 NH2 HH21
275 NH2 HH22
276 [ impropers ]
277 N -C CA H
278 -C -CA N -O
279 CA N C CB
280 NE CD CZ HE
281 CZ NH1 NH2 NE
282 NH2 HH21 HH22 CZ
284 [ ASN ]
285 [ atoms ]
286 N N -0.280 0
287 H H 0.280 0
288 CA CH1 0.000 1
289 CB CH2 0.000 2
290 CG C 0.380 3
291 OD1 O -0.380 3
292 ND2 NT -0.830 4
293 HD21 H 0.415 4
294 HD22 H 0.415 4
295 C C 0.380 5
296 O O -0.380 5
297 [ bonds ]
298 N H
299 N CA
300 CA C
301 C O
302 -C N
303 CA CB
304 CB CG
305 CG OD1
306 CG ND2
307 ND2 HD21
308 ND2 HD22
309 [ impropers ]
310 N -C CA H
311 -C -CA N -O
312 CA N C CB
313 CG OD1 ND2 CB
314 ND2 HD21 HD22 CG
316 [ ASP ]
317 [ atoms ]
318 N N -0.280 0
319 H H 0.280 0
320 CA CH1 0.000 1
321 CB CH2 0.000 2
322 CG C 0.270 3
323 OD1 OM -0.635 3
324 OD2 OM -0.635 3
325 C C 0.380 4
326 O O -0.380 4
327 [ bonds ]
328 N H
329 N CA
330 CA C
331 C O
332 -C N
333 CA CB
334 CB CG
335 CG OD1
336 CG OD2
337 [ impropers ]
338 N -C CA H
339 -C -CA N -O
340 CA N C CB
341 CG OD1 OD2 CB
343 [ ASPH ]
344 [ atoms ]
345 N N -0.280 0
346 H H 0.280 0
347 CA CH1 0.000 1
348 CB CH2 0.000 2
349 CG C 0.530 3
350 OD1 O -0.380 3
351 OD2 OA -0.548 3
352 HD2 HO 0.398 3
353 C C 0.380 4
354 O O -0.380 4
355 [ bonds ]
356 N H
357 N CA
358 CA C
359 C O
360 -C N
361 CA CB
362 CB CG
363 CG OD1
364 CG OD2
365 OD2 HD2
366 [ impropers ]
367 N -C CA H
368 -C -CA N -O
369 CA N C CB
370 CG OD1 OD2 CB
372 [ ATP ]
373 [ atoms ]
374 AN9 NR5* -0.200 0
375 AC4 CB 0.200 0
376 AN3 NR6 -0.360 1
377 AC2 CR61 0.360 1
378 AN1 NR6 -0.360 2
379 AC6 CB 0.360 2
380 AN6 NT -0.830 3
381 AH61 H 0.415 3
382 AH62 H 0.415 3
383 AC5 CB 0.000 4
384 AN7 NR5 -0.360 5
385 AC8 CR51 0.360 5
386 AC1* CS1 0.200 6
387 AO4* OS -0.360 6
388 AC4* CS1 0.160 6
389 AC2* CS1 0.150 7
390 AO2* OA -0.548 7
391 AH2* HO 0.398 7
392 AC3* CS1 0.150 8
393 AO3* OA -0.548 8
394 AH3* HO 0.398 8
395 AC5* CS2 0.000 9
396 AO5* OS -0.360 10
397 APA P 0.705 10
398 AO1PA OM -0.635 10
399 AO2PA OM -0.635 10
400 AO3PA OS -0.360 11
401 APB P 0.705 11
402 AO1PB OM -0.635 11
403 AO2PB OM -0.635 11
404 AO3PB OS -0.360 12
405 APG P 0.630 12
406 AO1PG OM -0.635 12
407 AO2PG OM -0.635 12
408 AO3PG OA -0.548 12
409 AH3PG HO 0.398 12
410 [ bonds ]
411 AN9 AC4
412 AN9 AC8
413 AN9 AC1*
414 AC4 AN3
415 AC4 AC5
416 AN3 AC2
417 AC2 AN1
418 AN1 AC6
419 AC6 AN6
420 AC6 AC5
421 AN6 AH61
422 AN6 AH62
423 AC5 AN7
424 AN7 AC8
425 AC1* AO4*
426 AC1* AC2*
427 AO4* AC4*
428 AC4* AC3*
429 AC4* AC5*
430 AC2* AO2*
431 AC2* AC3*
432 AO2* AH2*
433 AC3* AO3*
434 AO3* AH3*
435 AC5* AO5*
436 AO5* APA
437 APA AO1PA
438 APA AO2PA
439 APA AO3PA
440 AO3PA APB
441 APB AO1PB
442 APB AO2PB
443 APB AO3PB
444 AO3PB APG
445 APG AO1PG
446 APG AO2PG
447 APG AO3PG
448 AO3PG AH3PG
449 [ impropers ]
450 AN9 AC8 AC4 AC1*
451 AC4 AN9 AC8 AN7
452 AC8 AN9 AC4 AC5
453 AN9 AC8 AN7 AC5
454 AN9 AC4 AC5 AN7
455 AC8 AN7 AC5 AC4
456 AC4 AN9 AN3 AC5
457 AC5 AC6 AN7 AC4
458 AN3 AC4 AC5 AC6
459 AC4 AC5 AC6 AN1
460 AC5 AC4 AN3 AC2
461 AC5 AC6 AN1 AC2
462 AC4 AN3 AC2 AN1
463 AN3 AC2 AN1 AC6
464 AC6 AC5 AN1 AN6
465 AN6 AH61 AH62 AC6
466 AC1* AN9 AO4* AC2*
467 AC4* AO4* AC5* AC3*
468 AC2* AO2* AC3* AC1*
469 AC3* AC2* AO3* AC4*
471 [ BEN ]
472 [ atoms ]
473 C1 CB 0.000 0
474 C2 CR6 -0.140 1
475 H2 HCR 0.140 1
476 C3 CR6 -0.140 2
477 H3 HCR 0.140 2
478 C4 CR6 -0.140 3
479 H4 HCR 0.140 4
480 C5 CR6 -0.140 5
481 H5 HCR 0.140 6
482 C6 CR6 -0.140 7
483 H6 HCR 0.140 7
484 C7 C 0.560 8
485 N1 NZ -0.260 8
486 H11 H 0.240 8
487 H12 H 0.240 8
488 N2 NZ -0.260 8
489 H21 H 0.240 8
490 H22 H 0.240 8
491 [ bonds ]
492 C1 C2
493 C2 C3
494 C3 C4
495 C4 C5
496 C5 C6
497 C6 C1
498 C1 C7
499 C7 N1
500 C7 N2
501 C2 H2
502 C3 H3
503 C4 H4
504 C5 H5
505 C6 H6
506 N1 H11
507 N1 H12
508 N2 H21
509 N2 H22
510 [ impropers ]
511 C1 C2 C3 C4
512 C2 C3 C4 C5
513 C3 C4 C5 C6
514 C4 C5 C6 C1
515 C5 C6 C1 C2
516 C6 C1 C2 C3
517 C2 C1 C3 H2
518 C3 C2 C4 H3
519 C4 C3 C5 H4
520 C5 C4 C6 H5
521 C6 C5 C1 H6
522 C1 C6 C2 C7
523 C7 N1 N2 C1
524 C6 C1 C7 N2
525 C2 C1 C7 N1
526 N1 H11 H12 C7
527 N2 H21 H22 C7
529 [ C10 ]
530 [ atoms ]
531 C1 CP3 0.000 0
532 C2 CP2 0.000 1
533 C3 CP2 0.000 2
534 C4 CP2 0.000 3
535 C5 CP2 0.000 4
536 C6 CP2 0.000 5
537 C7 CP2 0.000 6
538 C8 CP2 0.000 7
539 C9 CP2 0.000 8
540 C10 CP3 0.000 9
541 [ bonds ]
542 C1 C2
543 C2 C3
544 C3 C4
545 C4 C5
546 C5 C6
547 C6 C7
548 C7 C8
549 C8 C9
550 C9 C10
552 [ CA ]
553 [ atoms ]
554 CA CA 2.000 0
556 [ CL ]
557 [ atoms ]
558 CL CL -1.000 0
560 [ CYS2 ]
561 [ atoms ]
562 N N -0.280 0
563 H H 0.280 0
564 CA CH1 0.000 1
565 CB CH2 0.000 2
566 SG S 0.000 3
567 C C 0.380 4
568 O O -0.380 4
569 [ bonds ]
570 N H
571 N CA
572 CA C
573 C O
574 -C N
575 CA CB
576 CB SG
577 [ impropers ]
578 N -C CA H
579 -C -CA N -O
580 CA N C CB
582 [ CYSH ]
583 [ atoms ]
584 N N -0.280 0
585 H H 0.280 0
586 CA CH1 0.000 1
587 CB CH2 0.000 2
588 SG S -0.064 3
589 HG HS 0.064 3
590 C C 0.380 4
591 O O -0.380 4
592 [ bonds ]
593 N H
594 N CA
595 CA C
596 C O
597 -C N
598 CA CB
599 CB SG
600 SG HG
601 [ impropers ]
602 N -C CA H
603 -C -CA N -O
604 CA N C CB
606 [ CYT ]
607 [ atoms ]
608 P P 0.990 0
609 O1P OM -0.635 0
610 O2P OM -0.635 0
611 O5* OS -0.360 0
612 C5* CS2 0.000 1
613 C4* CS1 0.160 2
614 O4* OS -0.360 2
615 C1* CS1 0.200 2
616 N1 NR6* -0.200 3
617 C6 CR61 0.200 3
618 C2 CB 0.380 4
619 O2 O -0.380 4
620 N3 NR6 -0.360 5
621 C4 CB 0.360 5
622 N4 NT -0.830 6
623 H41 H 0.415 6
624 H42 H 0.415 6
625 C5 CR61 0.000 7
626 C2* CS1 0.150 8
627 O2* OA -0.548 8
628 H2* HO 0.398 8
629 C3* CS1 0.000 9
630 O3* OS -0.360 10
631 [ bonds ]
632 P O1P
633 P O2P
634 P O5*
635 O5* C5*
636 C5* C4*
637 C4* O4*
638 C4* C3*
639 O4* C1*
640 C1* N1
641 C1* C2*
642 N1 C6
643 N1 C2
644 C6 C5
645 C2 O2
646 C2 N3
647 N3 C4
648 C4 N4
649 C4 C5
650 N4 H41
651 N4 H42
652 C2* O2*
653 C2* C3*
654 O2* H2*
655 C3* O3*
656 -O3* P
657 [ impropers ]
658 C4* O4* C5* C3*
659 C3* C2* O3* C4*
660 C1* N1 O4* C2*
661 N1 C6 C2 C1*
662 C2 N1 C6 C5
663 C6 N1 C2 N3
664 N1 C6 C5 C4
665 N1 C2 N3 C4
666 C6 C5 C4 N3
667 C2 N3 C4 C5
668 C2 N3 N1 O2
669 C4 C5 N3 N4
670 N4 H41 H42 C4
671 C2* O2* C3* C1*
673 [ CYT* ]
674 [ atoms ]
675 C4* CS1 0.160 0
676 O4* OS -0.360 0
677 C1* CS1 0.200 0
678 N1 NR6* -0.200 1
679 C6 CR61 0.200 1
680 C2 CB 0.380 2
681 O2 O -0.380 2
682 N3 NR6 -0.360 3
683 C4 CB 0.360 3
684 N4 NT -0.830 4
685 H41 H 0.415 4
686 H42 H 0.415 4
687 C5 CR61 0.000 5
688 C2* CS1 0.150 6
689 O2* OA -0.548 6
690 H2* HO 0.398 6
691 C3* CS1 0.000 7
692 O3* OS -0.360 8
693 SI1 SI 0.540 8
694 OSI OS -0.360 8
695 SI2 SI 0.540 8
696 O5* OS -0.360 8
697 C5* CS2 0.000 9
698 C11 CH1 0.000 10
699 C111 CH3 0.000 11
700 C112 CH3 0.000 12
701 C12 CH1 0.000 13
702 C121 CH3 0.000 14
703 C122 CH3 0.000 15
704 C21 CH1 0.000 16
705 C211 CH3 0.000 17
706 C212 CH3 0.000 18
707 C22 CH1 0.000 19
708 C221 CH3 0.000 20
709 C222 CH3 0.000 21
710 [ bonds ]
711 C4* O4*
712 C4* C3*
713 C4* C5*
714 O4* C1*
715 C1* N1
716 C1* C2*
717 N1 C6
718 N1 C2
719 C6 C5
720 C2 O2
721 C2 N3
722 N3 C4
723 C4 N4
724 C4 C5
725 N4 H41
726 N4 H42
727 C2* O2*
728 C2* C3*
729 O2* H2*
730 C3* O3*
731 O3* SI1
732 SI1 OSI
733 SI1 C11
734 SI1 C12
735 OSI SI2
736 SI2 O5*
737 SI2 C21
738 SI2 C22
739 O5* C5*
740 C11 C111
741 C11 C112
742 C12 C121
743 C12 C122
744 C21 C211
745 C21 C212
746 C22 C221
747 C22 C222
748 [ impropers ]
749 C4* O4* C5* C3*
750 C3* C2* O3* C4*
751 C2* O2* C3* C1*
752 C1* N1 O4* C2*
753 N1 C6 C2 C1*
754 C2 N1 C6 C5
755 C6 N1 C2 N3
756 N1 C6 C5 C4
757 N1 C2 N3 C4
758 C6 C5 C4 N3
759 C2 N3 C4 C5
760 C2 N3 N1 O2
761 C4 C5 N3 N4
762 N4 H41 H42 C4
763 C11 C112 C111 SI1
764 C12 C122 C121 SI1
765 C21 C212 C211 SI2
766 C22 C222 C221 SI2
768 [ DADE ]
769 [ atoms ]
770 P P 0.990 0
771 O1P OM -0.635 0
772 O2P OM -0.635 0
773 O5* OS -0.360 0
774 C5* CS2 0.000 1
775 C4* CS1 0.160 2
776 O4* OS -0.360 2
777 C1* CS1 0.200 2
778 N9 NR5* -0.200 3
779 C4 CB 0.200 3
780 N3 NR6 -0.360 4
781 C2 CR61 0.360 4
782 N1 NR6 -0.360 5
783 C6 CB 0.360 5
784 N6 NT -0.830 6
785 H61 H 0.415 6
786 H62 H 0.415 6
787 C5 CB 0.000 7
788 N7 NR5 -0.360 8
789 C8 CR51 0.360 8
790 C2* CS2 0.000 9
791 C3* CS1 0.000 10
792 O3* OS -0.360 11
793 [ bonds ]
794 P O1P
795 P O2P
796 P O5*
797 O5* C5*
798 C5* C4*
799 C4* O4*
800 C4* C3*
801 O4* C1*
802 C1* N9
803 C1* C2*
804 N9 C4
805 N9 C8
806 C4 N3
807 C4 C5
808 N3 C2
809 C2 N1
810 N1 C6
811 C6 N6
812 C6 C5
813 N6 H61
814 N6 H62
815 C5 N7
816 N7 C8
817 C2* C3*
818 C3* O3*
819 -O3* P
820 [ impropers ]
821 C4* O4* C5* C3*
822 C3* C2* O3* C4*
823 C1* N9 O4* C2*
824 N9 C8 C4 C1*
825 C4 N9 C8 N7
826 C8 N9 C4 C5
827 N9 C8 N7 C5
828 N9 C4 C5 N7
829 C8 N7 C5 C4
830 C4 N9 N3 C5
831 C5 C6 N7 C4
832 N3 C4 C5 C6
833 C4 C5 C6 N1
834 C5 C4 N3 C2
835 C5 C6 N1 C2
836 C4 N3 C2 N1
837 N3 C2 N1 C6
838 C6 C5 N1 N6
839 N6 H61 H62 C6
841 [ DCYT ]
842 [ atoms ]
843 P P 0.990 0
844 O1P OM -0.635 0
845 O2P OM -0.635 0
846 O5* OS -0.360 0
847 C5* CS2 0.000 1
848 C4* CS1 0.160 2
849 O4* OS -0.360 2
850 C1* CS1 0.200 2
851 N1 NR6* -0.200 3
852 C6 CR61 0.200 3
853 C2 CB 0.380 4
854 O2 O -0.380 4
855 N3 NR6 -0.360 5
856 C4 CB 0.360 5
857 N4 NT -0.830 6
858 H41 H 0.415 6
859 H42 H 0.415 6
860 C5 CR61 0.000 7
861 C2* CS2 0.000 8
862 C3* CS1 0.000 9
863 O3* OS -0.360 10
864 [ bonds ]
865 P O1P
866 P O2P
867 P O5*
868 O5* C5*
869 C5* C4*
870 C4* O4*
871 C4* C3*
872 O4* C1*
873 C1* N1
874 C1* C2*
875 N1 C6
876 N1 C2
877 C6 C5
878 C2 O2
879 C2 N3
880 N3 C4
881 C4 N4
882 C4 C5
883 N4 H41
884 N4 H42
885 C2* C3*
886 C3* O3*
887 -O3* P
888 [ impropers ]
889 C4* O4* C5* C3*
890 C3* C2* O3* C4*
891 C1* N1 O4* C2*
892 N1 C6 C2 C1*
893 C2 N1 C6 C5
894 C6 N1 C2 N3
895 N1 C6 C5 C4
896 N1 C2 N3 C4
897 C6 C5 C4 N3
898 C2 N3 C4 C5
899 C2 N3 N1 O2
900 C4 C5 N3 N4
901 N4 H41 H42 C4
903 [ DDPC ]
904 [ atoms ]
905 C1 CH3 0.124 0
906 C2 CH3 0.124 0
907 C3 CH3 0.124 0
908 N4 NL 0.004 0
909 C5 CH2 0.124 0
910 C6 CH2 0.000 1
911 O7 OS -0.180 2
912 P8 P 0.500 2
913 O9 OM -0.320 2
914 O10 OM -0.320 2
915 O11 OS -0.180 2
916 C12 CH2 0.000 3
917 C13 CH1 0.100 4
918 O14 OS -0.180 4
919 C15 C 0.270 4
920 O16 O -0.190 4
921 C17 CH2 0.000 5
922 C18 CH2 0.000 6
923 C19 CH2 0.000 7
924 C20 CH2 0.000 8
925 C21 CH2 0.000 9
926 C22 CH2 0.000 10
927 C23 CH2 0.000 11
928 C24 CH2 0.000 12
929 C25 CH3 0.000 13
930 C26 CH2 0.100 14
931 O27 OS -0.180 14
932 C28 C 0.270 14
933 O29 O -0.190 14
934 C30 CH2 0.000 15
935 C31 CH2 0.000 16
936 C32 CH2 0.000 17
937 C33 CH2 0.000 18
938 C34 CH2 0.000 19
939 C35 CH2 0.000 20
940 C36 CH2 0.000 21
941 C37 CH2 0.000 22
942 C38 CH3 0.000 23
943 [ bonds ]
944 C1 N4
945 C2 N4
946 C3 N4
947 N4 C5
948 C5 C6
949 C6 O7
950 O7 P8
951 P8 O9
952 P8 O10
953 P8 O11
954 O11 C12
955 C12 C13
956 C13 O14
957 O14 C15
958 C15 O16
959 C15 C17
960 C17 C18
961 C18 C19
962 C19 C20
963 C20 C21
964 C21 C22
965 C22 C23
966 C23 C24
967 C24 C25
968 C13 C26
969 C26 O27
970 O27 C28
971 C28 O29
972 C28 C30
973 C30 C31
974 C31 C32
975 C32 C33
976 C33 C34
977 C34 C35
978 C35 C36
979 C36 C37
980 C37 C38
981 [ impropers ]
982 C13 O14 C26 C12
983 C15 O14 C17 O16
984 C28 O27 C30 O29
986 [ DGUA ]
987 [ atoms ]
988 P P 0.990 0
989 O1P OM -0.635 0
990 O2P OM -0.635 0
991 O5* OS -0.360 0
992 C5* CS2 0.000 1
993 C4* CS1 0.160 2
994 O4* OS -0.360 2
995 C1* CS1 0.200 2
996 N9 NR5* -0.200 3
997 C4 CB 0.200 3
998 N3 NR6 -0.360 4
999 C2 CB 0.360 4
1000 N2 NT -0.830 5
1001 H21 H 0.415 5
1002 H22 H 0.415 5
1003 N1 NR6* -0.280 6
1004 H1 H 0.280 6
1005 C6 CB 0.380 7
1006 O6 O -0.380 7
1007 C5 CB 0.000 8
1008 N7 NR5 -0.360 9
1009 C8 CR51 0.360 9
1010 C2* CS2 0.000 10
1011 C3* CS1 0.000 11
1012 O3* OS -0.360 12
1013 [ bonds ]
1014 P O1P
1015 P O2P
1016 P O5*
1017 O5* C5*
1018 C5* C4*
1019 C4* O4*
1020 C4* C3*
1021 O4* C1*
1022 C1* N9
1023 C1* C2*
1024 N9 C4
1025 N9 C8
1026 C4 N3
1027 C4 C5
1028 N3 C2
1029 C2 N2
1030 C2 N1
1031 N2 H21
1032 N2 H22
1033 N1 H1
1034 N1 C6
1035 C6 O6
1036 C6 C5
1037 C5 N7
1038 N7 C8
1039 C2* C3*
1040 C3* O3*
1041 -O3* P
1042 [ impropers ]
1043 C4* O4* C5* C3*
1044 C3* C2* O3* C4*
1045 C1* N9 O4* C2*
1046 N9 C8 C4 C1*
1047 C4 N9 C8 N7
1048 C8 N9 C4 C5
1049 N9 C8 N7 C5
1050 N9 C4 C5 N7
1051 C8 N7 C5 C4
1052 C4 N9 N3 C5
1053 C5 C6 N7 C4
1054 N3 C4 C5 C6
1055 C4 C5 C6 N1
1056 C5 C4 N3 C2
1057 C5 C6 N1 C2
1058 C4 N3 C2 N1
1059 N3 C2 N1 C6
1060 C2 N1 N3 N2
1061 N2 H21 H22 C2
1062 N1 C6 C2 H1
1063 C6 C5 N1 O6
1065 [ DHF ]
1066 [ atoms ]
1067 N1 NR6 -0.360 0
1068 C2 CB 0.360 0
1069 NA2 NT -0.830 1
1070 HA21 H 0.415 1
1071 HA22 H 0.415 1
1072 N3 NR6* -0.280 2
1073 HA3 H 0.280 2
1074 C4 CB 0.380 3
1075 OA4 O -0.380 3
1076 C4A CB 0.000 4
1077 N5 NR6 -0.360 5
1078 C6 CB 0.360 5
1079 C7 CS2 0.000 6
1080 N8 NR6* -0.280 7
1081 HA8 H 0.280 7
1082 C8A CB 0.000 8
1083 C9 CH2 0.000 9
1084 N10 NR6* -0.280 10
1085 H10 H 0.280 10
1086 C14 CB 0.000 11
1087 C13 CR61 0.000 12
1088 C15 CR61 0.000 13
1089 C12 CR61 0.000 14
1090 C16 CR61 0.000 15
1091 C11 CB 0.000 16
1092 C C 0.380 17
1093 O O -0.380 17
1094 N N -0.280 18
1095 H H 0.280 18
1096 CA CH1 0.000 19
1097 CB CH2 0.000 20
1098 CG CH2 0.000 21
1099 CD C 0.270 22
1100 OE1 OM -0.635 22
1101 OE2 OM -0.635 22
1102 CT C 0.270 23
1103 O1 OM -0.635 23
1104 O2 OM -0.635 23
1105 [ bonds ]
1106 N1 C2
1107 N1 C8A
1108 C2 NA2
1109 C2 N3
1110 NA2 HA21
1111 NA2 HA22
1112 N3 HA3
1113 N3 C4
1114 C4 OA4
1115 C4 C4A
1116 C4A N5
1117 C4A C8A
1118 N5 C6
1119 C6 C7
1120 C6 C9
1121 C7 N8
1122 N8 HA8
1123 N8 C8A
1124 C9 N10
1125 N10 H10
1126 N10 C14
1127 C14 C13
1128 C14 C15
1129 C13 C12
1130 C15 C16
1131 C12 C11
1132 C16 C11
1133 C11 C
1134 C O
1135 C N
1136 N H
1137 N CA
1138 CA CB
1139 CA CT
1140 CB CG
1141 CG CD
1142 CD OE1
1143 CD OE2
1144 CT O1
1145 CT O2
1146 [ impropers ]
1147 C2 N1 N3 NA2
1148 NA2 HA21 HA22 C2
1149 N3 C2 C4 HA3
1150 C4 N3 C4A OA4
1151 N1 C2 N3 C4
1152 C2 N3 C4 C4A
1153 N3 C4 C4A C8A
1154 C4 C4A C8A N1
1155 C4A C8A N1 C2
1156 C8A N1 C2 N3
1157 C4A C4 N5 C8A
1158 C8A N1 N8 C4A
1159 C4A N5 C6 C7
1160 N5 C6 C7 N8
1161 C6 C7 N8 C8A
1162 C7 N8 C8A C4A
1163 N8 C8A C4A N5
1164 C8A C4A N5 C6
1165 N8 C7 C8A HA8
1166 C6 N5 C7 C9
1167 N10 C9 C14 H10
1168 C14 C13 C15 N10
1169 C14 C13 C12 C11
1170 C14 C15 C16 C11
1171 C13 C14 C15 C16
1172 C15 C14 C13 C12
1173 C13 C12 C11 C16
1174 C15 C16 C11 C12
1175 C11 C12 C16 C
1176 C C11 N O
1177 N C CA H
1178 CA N CT CB
1179 CD OE1 OE2 CG
1180 CT CA O2 O1
1182 [ DMSO ]
1183 [ atoms ]
1184 DS S 0.540 0
1185 DO O -0.540 0
1186 DC1 CH3 0.000 1
1187 DC2 CH3 0.000 2
1188 [ bonds ]
1189 DS DO
1190 DS DC1
1191 DS DC2
1193 [ DPPC ]
1194 [ atoms ]
1195 C1 CH3 0.124 0
1196 C2 CH3 0.124 0
1197 C3 CH3 0.124 0
1198 N4 NL 0.004 0
1199 C5 CH2 0.124 0
1200 C6 CH2 0.000 1
1201 O7 OS -0.180 2
1202 P8 P 0.500 2
1203 O9 OM -0.320 2
1204 O10 OM -0.320 2
1205 O11 OS -0.180 2
1206 C12 CH2 0.000 3
1207 C13 CH1 0.100 4
1208 O14 OS -0.180 4
1209 C15 C 0.270 4
1210 O16 O -0.190 4
1211 C17 CH2 0.000 5
1212 C18 CH2 0.000 6
1213 C19 CH2 0.000 7
1214 C20 CH2 0.000 8
1215 C21 CH2 0.000 9
1216 C22 CH2 0.000 10
1217 C23 CH2 0.000 11
1218 C24 CH2 0.000 12
1219 C25 CH2 0.000 13
1220 C26 CH2 0.000 14
1221 C27 CH2 0.000 15
1222 C28 CH2 0.000 16
1223 C29 CH2 0.000 17
1224 C30 CH2 0.000 18
1225 C31 CH3 0.000 19
1226 C32 CH2 0.100 20
1227 O33 OS -0.180 20
1228 C34 C 0.270 20
1229 O35 O -0.190 20
1230 C36 CH2 0.000 21
1231 C37 CH2 0.000 22
1232 C38 CH2 0.000 23
1233 C39 CH2 0.000 24
1234 C40 CH2 0.000 25
1235 C41 CH2 0.000 26
1236 C42 CH2 0.000 27
1237 C43 CH2 0.000 28
1238 C44 CH2 0.000 29
1239 C45 CH2 0.000 30
1240 C46 CH2 0.000 31
1241 C47 CH2 0.000 32
1242 C48 CH2 0.000 33
1243 C49 CH2 0.000 34
1244 C50 CH3 0.000 35
1245 [ bonds ]
1246 C1 N4
1247 C2 N4
1248 C3 N4
1249 N4 C5
1250 C5 C6
1251 C6 O7
1252 O7 P8
1253 P8 O9
1254 P8 O10
1255 P8 O11
1256 O11 C12
1257 C12 C13
1258 C13 O14
1259 O14 C15
1260 C15 O16
1261 C15 C17
1262 C17 C18
1263 C18 C19
1264 C19 C20
1265 C20 C21
1266 C21 C22
1267 C22 C23
1268 C23 C24
1269 C24 C25
1270 C25 C26
1271 C26 C27
1272 C27 C28
1273 C28 C29
1274 C29 C30
1275 C30 C31
1276 C13 C32
1277 C32 O33
1278 O33 C34
1279 C34 O35
1280 C34 C36
1281 C36 C37
1282 C37 C38
1283 C38 C39
1284 C39 C40
1285 C40 C41
1286 C41 C42
1287 C42 C43
1288 C43 C44
1289 C44 C45
1290 C45 C46
1291 C46 C47
1292 C47 C48
1293 C48 C49
1294 C49 C50
1295 [ impropers ]
1296 C13 O14 C32 C12
1297 C15 O14 C17 O16
1298 C34 O33 C36 O35
1300 [ DTHY ]
1301 [ atoms ]
1302 P P 0.990 0
1303 O1P OM -0.635 0
1304 O2P OM -0.635 0
1305 O5* OS -0.360 0
1306 C5* CS2 0.000 1
1307 C4* CS1 0.160 2
1308 O4* OS -0.360 2
1309 C1* CS1 0.200 2
1310 N1 NR6* -0.200 3
1311 C6 CR61 0.200 3
1312 C2 CB 0.380 4
1313 O2 O -0.380 4
1314 N3 NR6* -0.280 5
1315 H3 H 0.280 5
1316 C4 CB 0.380 6
1317 O4 O -0.380 6
1318 C5 CB 0.000 7
1319 C5M CH3 0.000 8
1320 C2* CS2 0.000 9
1321 C3* CS1 0.000 10
1322 O3* OS -0.360 11
1323 [ bonds ]
1324 P O1P
1325 P O2P
1326 P O5*
1327 O5* C5*
1328 C5* C4*
1329 C4* O4*
1330 C4* C3*
1331 O4* C1*
1332 C1* N1
1333 C1* C2*
1334 N1 C6
1335 N1 C2
1336 C6 C5
1337 C2 O2
1338 C2 N3
1339 N3 H3
1340 N3 C4
1341 C4 O4
1342 C4 C5
1343 C5 C5M
1344 C2* C3*
1345 C3* O3*
1346 -O3* P
1347 [ impropers ]
1348 C4* O4* C5* C3*
1349 C3* C2* O3* C4*
1350 C1* N1 O4* C2*
1351 N1 C6 C2 C1*
1352 C2 N1 C6 C5
1353 C6 N1 C2 N3
1354 N1 C6 C5 C4
1355 N1 C2 N3 C4
1356 C6 C5 C4 N3
1357 C2 N3 C4 C5
1358 C2 N3 N1 O2
1359 N3 C4 C2 H3
1360 C4 C5 N3 O4
1361 C5 C6 C4 C5M
1363 [ ETH ]
1364 [ atoms ]
1365 EO OM -0.600 0
1366 EC1 CH2 -0.400 0
1367 EC2 CH3 0.000 1
1368 [ bonds ]
1369 EO EC1
1370 EC1 EC2
1372 [ ETHH ]
1373 [ atoms ]
1374 EH HO 0.398 0
1375 EO OA -0.548 0
1376 EC1 CH2 0.150 0
1377 EC2 CH3 0.000 1
1378 [ bonds ]
1379 EH EO
1380 EO EC1
1381 EC1 EC2
1383 [ F ]
1384 [ atoms ]
1385 F F -1.000 0
1387 [ FAD ]
1388 [ atoms ]
1389 AP P 1.560 0
1390 AO1 OM -1.000 0
1391 AO2 OM -1.000 0
1392 AO5* OS -0.560 0
1393 AC5* CS2 0.000 1
1394 AC4* CS1 0.160 2
1395 AO4* OS -0.360 2
1396 AC1* CS1 0.200 2
1397 AN9 NR5* -0.200 3
1398 AC4 CB 0.200 3
1399 AN3 NR6 -0.360 4
1400 AC2 CR61 0.360 4
1401 AN1 NR6 -0.360 5
1402 AC6 CB 0.360 5
1403 AN6 NT -0.830 6
1404 HN61 H 0.415 6
1405 HN62 H 0.415 6
1406 AC5 CB 0.000 7
1407 AN7 NR5 -0.360 8
1408 AC8 CR51 0.360 8
1409 AC2* CS1 0.150 9
1410 AO2* OA -0.548 9
1411 HO2* HO 0.398 9
1412 AC3* CS1 0.150 10
1413 AO3* OA -0.548 10
1414 HO3* HO 0.398 10
1415 O3 OS 0.000 11
1416 P P 1.560 12
1417 OP1 OM -1.000 12
1418 OP2 OM -1.000 12
1419 O5* OS -0.560 12
1420 C5* CH2 0.000 13
1421 C4* CH1 0.150 14
1422 O4* OA -0.548 14
1423 H4* HO 0.398 14
1424 C3* CH1 0.150 15
1425 O3* OA -0.548 15
1426 H3* HO 0.398 15
1427 C2* CH1 0.150 16
1428 O2* OA -0.548 16
1429 H2* HO 0.398 16
1430 C1* CH2 0.000 17
1431 N10 NR6* -0.200 18
1432 C9A CB 0.200 18
1433 C10 CB 0.360 19
1434 N1 NR6 -0.360 19
1435 C9 CB 0.000 20
1436 C8 CB 0.000 21
1437 C8M CH3 0.000 22
1438 C7 CB 0.000 23
1439 C7M CH3 0.000 24
1440 C6 CR61 0.000 25
1441 C5A CB 0.100 26
1442 N5 NR6 -0.280 26
1443 C4A CB 0.180 26
1444 C4 C 0.380 27
1445 O4 O -0.380 27
1446 N3 NR6* -0.280 28
1447 H3 H 0.280 28
1448 C2 C 0.380 29
1449 O2 O -0.380 29
1450 [ bonds ]
1451 AP AO1
1452 AP AO2
1453 AP AO5*
1454 AO5* AC5*
1455 AC5* AC4*
1456 AC4* AO4*
1457 AC4* AC3*
1458 AO4* AC1*
1459 AC1* AN9
1460 AC1* AC2*
1461 AN9 AC4
1462 AN9 AC8
1463 AC4 AN3
1464 AC4 AC5
1465 AN3 AC2
1466 AC2 AN1
1467 AN1 AC6
1468 AC6 AN6
1469 AC6 AC5
1470 AN6 AH61
1471 AN6 AH62
1472 AC5 AN7
1473 AN7 AC8
1474 AC2* AO2*
1475 AC2* AC3*
1476 AO2* HO2*
1477 AC3* AO3*
1478 AO3* HO3*
1479 N1 C2
1480 C2 O2
1481 C2 N3
1482 N3 H3
1483 N3 C4
1484 C4 O4
1485 C4 C4A
1486 C4A C10
1487 C4A N5
1488 N5 C5A
1489 C5A C9A
1490 C5A C6
1491 C6 C7
1492 C7 C7M
1493 C7 C8
1494 C8 C8M
1495 C8 C9
1496 C9 C9A
1497 C9A N10
1498 N10 C1*
1499 N10 C10
1500 C10 C1
1501 C1* C2*
1502 C2* O2*
1503 C2* C3*
1504 O2* H2*
1505 C3* O3*
1506 C3* C4*
1507 O3* H3*
1508 C4* O4*
1509 C4* C5*
1510 O4* H4*
1511 C5* O5*
1512 O5* P
1513 P OP1
1514 P OP2
1515 P O3
1516 O3 Ap
1517 [ impropers ]
1518 AC4* AO4* AC5* AC3*
1519 AC3* AC2* AO3* AC4*
1520 AC1* AN9 AO4* AC2*
1521 AN9 AC8 AC4 AC1*
1522 AC4 AN9 AC8 AN7
1523 AC8 AN9 AC4 AC5
1524 AN9 AC8 AN7 AC5
1525 AN9 AC4 AC5 AN7
1526 AC8 AN7 AC5 AC4
1527 AC4 AN9 AN3 AC5
1528 AC5 AC6 AN7 AC4
1529 AN3 AC4 AC5 AC6
1530 AC4 AC5 AC6 AN1
1531 AC5 AC4 AN3 AC2
1532 AC5 AC6 AN1 AC2
1533 AC4 AN3 AC2 AN1
1534 AN3 AC2 AN1 AC6
1535 AC6 AC5 AN1 AN6
1536 AN6 AH61 AH62 AC6
1537 AC2* AO2* AC3* AC1*
1538 AC3* AO3* AC2* AC4*
1539 C2 N3 C4 C4A
1540 C2 N1 N3 O2
1541 N3 C2 C4 H3
1542 C4 N3 C4A O4
1543 N1 C2 N3 C4
1544 N3 C4 C4A C10
1545 C4 C4A C10 N1
1546 C4A C10 N1 C2
1547 C10 N1 C2 N3
1548 C4A C4 N5 C10
1549 C10 N1 N10 C4A
1550 N10 C10 C4A N5
1551 N10 C9A C5A N5
1552 C5A N5 C6 C9A
1553 C9A N10 C9 C5A
1554 C5A C6 C7 C8
1555 C6 C7 C8 C9
1556 C7 C8 C9 C9A
1557 C8 C9 C9A C5A
1558 C9 C9A C5A C6
1559 C9A C5A C6 C7
1560 C7 C6 C8 CM7
1561 C8 C7 C9 CM8
1562 N10 C10 C9A C1*
1564 [ FMNO ]
1565 [ atoms ]
1566 FC9A CB 0.200 0
1567 FN10 NR6* -0.200 0
1568 FC10A CB 0.360 1
1569 FN1 NR6 -0.360 1
1570 FC2 CB 0.380 2
1571 FO2 O -0.380 2
1572 FN3 NR6* -0.280 3
1573 FH3 H 0.280 3
1574 FC4 CB 0.380 4
1575 FO4 O -0.380 4
1576 FC4A CB 0.180 5
1577 FN5 NR6 -0.280 5
1578 FC5A CB 0.100 5
1579 FC6 CR61 0.000 6
1580 FC7 CB 0.000 7
1581 FCM7 CH3 0.000 8
1582 FC8 CB 0.000 9
1583 FCM8 CH3 0.000 10
1584 FC9 CR61 0.000 11
1585 FCA CH2 0.000 12
1586 FCB CH1 0.150 13
1587 FOB OA -0.548 13
1588 FHB HO 0.398 13
1589 FCG CH1 0.150 14
1590 FOG OA -0.548 14
1591 FHG HO 0.398 14
1592 FCD CH1 0.150 15
1593 FOD OA -0.548 15
1594 FHD HO 0.398 15
1595 FCE CH2 0.150 16
1596 FOZ OS -0.360 16
1597 FPH P 0.630 16
1598 FOH OA -0.548 16
1599 FHH HO 0.398 16
1600 FOT1 OM -0.635 16
1601 FOT2 OM -0.635 16
1602 [ bonds ]
1603 FC9A FN10
1604 FC9A FC5A
1605 FC9A FC9
1606 FN10 FC10A
1607 FN10 FCA
1608 FC10A FN1
1609 FC10A FC4A
1610 FN1 FC2
1611 FC2 FO2
1612 FC2 FN3
1613 FN3 FH3
1614 FN3 FC4
1615 FC4 FO4
1616 FC4 FC4A
1617 FC4A FN5
1618 FN5 FC5A
1619 FC5A FC6
1620 FC6 FC7
1621 FC7 FCM7
1622 FC7 FC8
1623 FC8 FCM8
1624 FC8 FC9
1625 FCA FCB
1626 FCB FOB
1627 FCB FCG
1628 FOB FHB
1629 FCG FOG
1630 FCG FCD
1631 FOG FHG
1632 FCD FOD
1633 FCD FCE
1634 FOD FHD
1635 FCE FOZ
1636 FOZ FPH
1637 FPH FOH
1638 FPH FOT1
1639 FPH FOT2
1640 FOH FHH
1641 [ impropers ]
1642 FC2 FN1 FN3 FO2
1643 FN3 FC2 FC4 FH3
1644 FC4 FN3 FC4A FO4
1645 FN1 FC2 FN3 FC4
1646 FC2 FN3 FC4 FC4A
1647 FN3 FC4 FC4A FC10A
1648 FC4 FC4A FC10A FN1
1649 FC4A FC10A FN1 FC2
1650 FC10A FN1 FC2 FN3
1651 FC4A FC4 FN5 FC10A
1652 FC10A FN1 FN10 FC4A
1653 FN10 FC10A FC4A FN5
1654 FN10 FC9A FC5A FN5
1655 FC5A FN5 FC6 FC9A
1656 FC9A FN10 FC9 FC5A
1657 FC5A FC6 FC7 FC8
1658 FC6 FC7 FC8 FC9
1659 FC7 FC8 FC9 FC9A
1660 FC8 FC9 FC9A FC5A
1661 FC9 FC9A FC5A FC6
1662 FC9A FC5A FC6 FC7
1663 FC7 FC6 FC8 FCM7
1664 FC8 FC7 FC9 FCM8
1665 FCB FOB FCG FCA
1666 FCG FOG FCD FCB
1667 FCD FOD FCE FCG
1669 [ FMNR ]
1670 [ atoms ]
1671 FC9A CB 0.100 0
1672 FN10 NR6* -0.200 0
1673 FC10A CB 0.100 0
1674 FN1 NR6* -0.280 1
1675 FH1 H 0.280 1
1676 FC2 CB 0.380 2
1677 FO2 O -0.380 2
1678 FN3 NR6* -0.280 3
1679 FH3 H 0.280 3
1680 FC4 CB 0.380 4
1681 FO4 O -0.380 4
1682 FC4A CB 0.000 5
1683 FN5 NR6* -0.280 6
1684 FH5 H 0.280 6
1685 FC5A CB 0.000 7
1686 FC6 CR61 0.000 8
1687 FC7 CB 0.000 9
1688 FCM7 CH3 0.000 10
1689 FC8 CB 0.000 11
1690 FCM8 CH3 0.000 12
1691 FC9 CR61 0.000 13
1692 FCA CH2 0.000 14
1693 FCB CH1 0.150 15
1694 FOB OA -0.548 15
1695 FHB HO 0.398 15
1696 FCG CH1 0.150 16
1697 FOG OA -0.548 16
1698 FHG HO 0.398 16
1699 FCD CH1 0.150 17
1700 FOD OA -0.548 17
1701 FHD HO 0.398 17
1702 FCE CH2 0.150 18
1703 FOZ OS -0.360 18
1704 FPH P 0.630 18
1705 FOH OA -0.548 18
1706 FHH HO 0.398 18
1707 FOT1 OM -0.635 18
1708 FOT2 OM -0.635 18
1709 [ bonds ]
1710 FC9A FN10
1711 FC9A FC5A
1712 FC9A FC9
1713 FN10 FC10A
1714 FN10 FCA
1715 FC10A FN1
1716 FC10A FC4A
1717 FN1 FH1
1718 FN1 FC2
1719 FC2 FO2
1720 FC2 FN3
1721 FN3 FH3
1722 FN3 FC4
1723 FC4 FO4
1724 FC4 FC4A
1725 FC4A FN5
1726 FN5 FH5
1727 FN5 FC5A
1728 FC5A FC6
1729 FC6 FC7
1730 FC7 FCM7
1731 FC7 FC8
1732 FC8 FCM8
1733 FC8 FC9
1734 FCA FCB
1735 FCB FOB
1736 FCB FCG
1737 FOB FHB
1738 FCG FOG
1739 FCG FCD
1740 FOG FHG
1741 FCD FOD
1742 FCD FCE
1743 FOD FHD
1744 FCE FOZ
1745 FOZ FPH
1746 FPH FOH
1747 FPH FOT1
1748 FPH FOT2
1749 FOH FHH
1750 [ impropers ]
1751 FN1 FC10A FC2 FH1
1752 FC2 FN1 FN3 FO2
1753 FN3 FC2 FC4 FH3
1754 FC4 FN3 FC4A FO4
1755 FN1 FC2 FN3 FC4
1756 FC2 FN3 FC4 FC4A
1757 FN3 FC4 FC4A FC10A
1758 FC4 FC4A FC10A FN1
1759 FC4A FC10A FN1 FC2
1760 FC10A FN1 FC2 FN3
1761 FC4A FC4 FN5 FC10A
1762 FC10A FN1 FN10 FC4A
1763 FN10 FC10A FC4A FN5
1764 FN10 FC9A FC5A FN5
1765 FC5A FN5 FC6 FC9A
1766 FC9A FN10 FC9 FC5A
1767 FC5A FC6 FC7 FC8
1768 FC6 FC7 FC8 FC9
1769 FC7 FC8 FC9 FC9A
1770 FC8 FC9 FC9A FC5A
1771 FC9 FC9A FC5A FC6
1772 FC9A FC5A FC6 FC7
1773 FC7 FC6 FC8 FCM7
1774 FC8 FC7 FC9 FCM8
1775 FCB FOB FCG FCA
1776 FCG FOG FCD FCB
1777 FCD FOD FCE FCG
1779 [ FMNS ]
1780 [ atoms ]
1781 FC9A CB 0.200 0
1782 FN10 NR6* -0.200 0
1783 FC10A CB 0.360 1
1784 FN1 NR6 -0.360 1
1785 FC2 CB 0.380 2
1786 FO2 O -0.380 2
1787 FN3 NR6* -0.280 3
1788 FH3 H 0.280 3
1789 FC4 CB 0.380 4
1790 FO4 O -0.380 4
1791 FC4A CB 0.000 5
1792 FN5 NR6* -0.280 6
1793 FH5 H 0.280 6
1794 FC5A CB 0.000 7
1795 FC6 CR61 0.000 8
1796 FC7 CB 0.000 9
1797 FCM7 CH3 0.000 10
1798 FC8 CB 0.000 11
1799 FCM8 CH3 0.000 12
1800 FC9 CR61 0.000 13
1801 FCA CH2 0.000 14
1802 FCB CH1 0.150 15
1803 FOB OA -0.548 15
1804 FHB HO 0.398 15
1805 FCG CH1 0.150 16
1806 FOG OA -0.548 16
1807 FHG HO 0.398 16
1808 FCD CH1 0.150 17
1809 FOD OA -0.548 17
1810 FHD HO 0.398 17
1811 FCE CH2 0.150 18
1812 FOZ OS -0.360 18
1813 FPH P 0.630 18
1814 FOH OA -0.548 18
1815 FHH HO 0.398 18
1816 FOT1 OM -0.635 18
1817 FOT2 OM -0.635 18
1818 [ bonds ]
1819 FC9A FN10
1820 FC9A FC5A
1821 FC9A FC9
1822 FN10 FC10A
1823 FN10 FCA
1824 FC10A FN1
1825 FC10A FC4A
1826 FN1 FC2
1827 FC2 FO2
1828 FC2 FN3
1829 FN3 FH3
1830 FN3 FC4
1831 FC4 FO4
1832 FC4 FC4A
1833 FC4A FN5
1834 FN5 FH5
1835 FN5 FC5A
1836 FC5A FC6
1837 FC6 FC7
1838 FC7 FCM7
1839 FC7 FC8
1840 FC8 FCM8
1841 FC8 FC9
1842 FCA FCB
1843 FCB FOB
1844 FCB FCG
1845 FOB FHB
1846 FCG FOG
1847 FCG FCD
1848 FOG FHG
1849 FCD FOD
1850 FCD FCE
1851 FOD FHD
1852 FCE FOZ
1853 FOZ FPH
1854 FPH FOH
1855 FPH FOT1
1856 FPH FOT2
1857 FOH FHH
1858 [ impropers ]
1859 FC2 FN1 FN3 FO2
1860 FN3 FC2 FC4 FH3
1861 FC4 FN3 FC4A FO4
1862 FN1 FC2 FN3 FC4
1863 FC2 FN3 FC4 FC4A
1864 FN3 FC4 FC4A FC10A
1865 FC4 FC4A FC10A FN1
1866 FC4A FC10A FN1 FC2
1867 FC10A FN1 FC2 FN3
1868 FC4A FC4 FN5 FC10A
1869 FC10A FN1 FN10 FC4A
1870 FN10 FC10A FC4A FN5
1871 FN10 FC9A FC5A FN5
1872 FC5A FN5 FC6 FC9A
1873 FC9A FN10 FC9 FC5A
1874 FC5A FC6 FC7 FC8
1875 FC6 FC7 FC8 FC9
1876 FC7 FC8 FC9 FC9A
1877 FC8 FC9 FC9A FC5A
1878 FC9 FC9A FC5A FC6
1879 FC9A FC5A FC6 FC7
1880 FC7 FC6 FC8 FCM7
1881 FC8 FC7 FC9 FCM8
1882 FCB FOB FCG FCA
1883 FCG FOG FCD FCB
1884 FCD FOD FCE FCG
1886 [ FOL ]
1887 [ atoms ]
1888 N1 NR6 -0.360 0
1889 C2 CB 0.360 0
1890 NA2 NT -0.830 1
1891 HA21 H 0.415 1
1892 HA22 H 0.415 1
1893 N3 NR6* -0.280 2
1894 HA3 H 0.280 2
1895 C4 CB 0.380 3
1896 OA4 O -0.380 3
1897 C4A CB 0.000 4
1898 N5 NR6 -0.360 5
1899 C6 CB 0.360 5
1900 C7 CR61 0.360 6
1901 N8 NR6 -0.360 6
1902 C8A CB 0.000 7
1903 C9 CH2 0.000 8
1904 N10 NR6* -0.280 9
1905 H10 H 0.280 9
1906 C14 CB 0.000 10
1907 C13 CR61 0.000 11
1908 C15 CR61 0.000 12
1909 C12 CR61 0.000 13
1910 C16 CR61 0.000 14
1911 C11 CB 0.000 15
1912 C C 0.380 16
1913 O O -0.380 16
1914 N N -0.280 17
1915 H H 0.280 17
1916 CA CH1 0.000 18
1917 CB CH2 0.000 19
1918 CG CH2 0.000 20
1919 CD C 0.270 21
1920 OE1 OM -0.635 21
1921 OE2 OM -0.635 21
1922 CT C 0.270 22
1923 O1 OM -0.635 22
1924 O2 OM -0.635 22
1925 [ bonds ]
1926 N1 C2
1927 N1 C8A
1928 C2 NA2
1929 C2 N3
1930 NA2 HA21
1931 NA2 HA22
1932 N3 HA3
1933 N3 C4
1934 C4 OA4
1935 C4 C4A
1936 C4A N5
1937 C4A C8A
1938 N5 C6
1939 C6 C7
1940 C6 C9
1941 C7 N8
1942 N8 C8A
1943 C9 N10
1944 N10 H10
1945 N10 C14
1946 C14 C13
1947 C14 C15
1948 C13 C12
1949 C15 C16
1950 C12 C11
1951 C16 C11
1952 C11 C
1953 C O
1954 C N
1955 N H
1956 N CA
1957 CA CB
1958 CA CT
1959 CB CG
1960 CG CD
1961 CD OE1
1962 CD OE2
1963 CT O1
1964 CT O2
1965 [ impropers ]
1966 C2 N1 N3 NA2
1967 NA2 HA21 HA22 C2
1968 N3 C2 C4 HA3
1969 C4 N3 C4A OA4
1970 N1 C2 N3 C4
1971 C2 N3 C4 C4A
1972 N3 C4 C4A C8A
1973 C4 C4A C8A N1
1974 C4A C8A N1 C2
1975 C8A N1 C2 N3
1976 C4A C4 N5 C8A
1977 C8A N1 N8 C4A
1978 C4A N5 C6 C7
1979 N5 C6 C7 N8
1980 C6 C7 N8 C8A
1981 C7 N8 C8A C4A
1982 N8 C8A C4A N5
1983 C8A C4A N5 C6
1984 C6 N5 C7 C9
1985 N10 C9 C14 H10
1986 C14 C13 C15 N10
1987 C14 C13 C12 C11
1988 C14 C15 C16 C11
1989 C13 C14 C15 C16
1990 C15 C14 C13 C12
1991 C13 C12 C11 C16
1992 C15 C16 C11 C12
1993 C11 C12 C16 C
1994 C C11 N O
1995 N C CA H
1996 CA N CT CB
1997 CD OE1 OE2 CG
1998 CT CA O2 O1
2000 [ GALB ]
2001 [ atoms ]
2002 C1 CS1 0.400 0
2003 O5 OS -0.360 0
2004 C5 CS1 0.160 0
2005 C6 CS2 0.150 1
2006 O6 OA -0.548 1
2007 H6 HO 0.398 1
2008 C2 CS1 0.150 2
2009 O2 OA -0.548 2
2010 H2 HO 0.398 2
2011 C4 CS1 0.150 3
2012 O4 OA -0.548 3
2013 H4 HO 0.398 3
2014 C3 CS1 0.160 4
2015 O3 OS -0.360 4
2016 [ bonds ]
2017 C1 O5
2018 C1 C2
2019 O5 C5
2020 C5 C6
2021 C5 C4
2022 C6 O6
2023 O6 H6
2024 C2 O2
2025 C2 C3
2026 O2 H2
2027 C4 O4
2028 C4 C3
2029 O4 H4
2030 C3 O3
2031 -O3 C1
2032 [ impropers ]
2033 C1 -O3 O5 C2
2034 C5 O5 C6 C4
2035 C2 O2 C3 C1
2036 C4 O4 C3 C5
2037 C3 O3 C2 C4
2039 [ GLCA ]
2040 [ atoms ]
2041 C1 CS1 0.400 0
2042 O5 OS -0.360 0
2043 C5 CS1 0.160 0
2044 C6 CS2 0.150 1
2045 O6 OA -0.548 1
2046 H6 HO 0.398 1
2047 C2 CS1 0.150 2
2048 O2 OA -0.548 2
2049 H2 HO 0.398 2
2050 C3 CS1 0.150 3
2051 O3 OA -0.548 3
2052 H3 HO 0.398 3
2053 C4 CS1 0.160 4
2054 O4 OS -0.360 4
2055 [ bonds ]
2056 C1 O5
2057 C1 C2
2058 O5 C5
2059 C5 C6
2060 C5 C4
2061 C6 O6
2062 O6 H6
2063 C2 O2
2064 C2 C3
2065 O2 H2
2066 C3 O3
2067 C3 C4
2068 O3 H3
2069 C4 O4
2070 -O4 C1
2071 [ impropers ]
2072 C1 O5 -O4 C2
2073 C5 O5 C6 C4
2074 C2 O2 C3 C1
2075 C3 O3 C2 C4
2076 C4 C3 O4 C5
2078 [ GLCB ]
2079 [ atoms ]
2080 C1 CS1 0.400 0
2081 O5 OS -0.360 0
2082 C5 CS1 0.160 0
2083 C6 CS2 0.150 1
2084 O6 OA -0.548 1
2085 H6 HO 0.398 1
2086 C3 CS1 0.150 2
2087 O3 OA -0.548 2
2088 H3 HO 0.398 2
2089 C4 CS1 0.150 3
2090 O4 OA -0.548 3
2091 H4 HO 0.398 3
2092 C2 CS1 0.160 4
2093 O2 OS -0.360 4
2094 [ bonds ]
2095 C1 O5
2096 C1 C2
2097 O5 C5
2098 C5 C6
2099 C5 C4
2100 C6 O6
2101 O6 H6
2102 C3 O3
2103 C3 C4
2104 C3 C2
2105 O3 H3
2106 C4 O4
2107 O4 H4
2108 C2 O2
2109 -O2 C1
2110 [ impropers ]
2111 C1 -O2 O5 C2
2112 C5 O5 C6 C4
2113 C3 O3 C2 C4
2114 C4 C3 O4 C5
2115 C2 O2 C3 C1
2117 [ GLN ]
2118 [ atoms ]
2119 N N -0.280 0
2120 H H 0.280 0
2121 CA CH1 0.000 1
2122 CB CH2 0.000 2
2123 CG CH2 0.000 3
2124 CD C 0.380 4
2125 OE1 O -0.380 4
2126 NE2 NT -0.830 5
2127 HE21 H 0.415 5
2128 HE22 H 0.415 5
2129 C C 0.380 6
2130 O O -0.380 6
2131 [ bonds ]
2132 N H
2133 N CA
2134 CA C
2135 C O
2136 -C N
2137 CA CB
2138 CB CG
2139 CG CD
2140 CD OE1
2141 CD NE2
2142 NE2 HE21
2143 NE2 HE22
2144 [ impropers ]
2145 N -C CA H
2146 -C -CA N -O
2147 CA N C CB
2148 CD OE1 NE2 CG
2149 NE2 HE21 HE22 CD
2151 [ GLU ]
2152 [ atoms ]
2153 N N -0.280 0
2154 H H 0.280 0
2155 CA CH1 0.000 1
2156 CB CH2 0.000 2
2157 CG CH2 0.000 3
2158 CD C 0.270 4
2159 OE1 OM -0.635 4
2160 OE2 OM -0.635 4
2161 C C 0.380 5
2162 O O -0.380 5
2163 [ bonds ]
2164 N H
2165 N CA
2166 CA C
2167 C O
2168 -C N
2169 CA CB
2170 CB CG
2171 CG CD
2172 CD OE1
2173 CD OE2
2174 [ impropers ]
2175 N -C CA H
2176 -C -CA N -O
2177 CA N C CB
2178 CD OE1 OE2 CG
2180 [ GLUH ]
2181 [ atoms ]
2182 N N -0.280 0
2183 H H 0.280 0
2184 CA CH1 0.000 1
2185 CB CH2 0.000 2
2186 CG CH2 0.000 3
2187 CD C 0.530 4
2188 OE1 O -0.380 4
2189 OE2 OA -0.548 4
2190 HE2 HO 0.398 4
2191 C C 0.380 5
2192 O O -0.380 5
2193 [ bonds ]
2194 N H
2195 N CA
2196 CA C
2197 C O
2198 -C N
2199 CA CB
2200 CB CG
2201 CG CD
2202 CD OE1
2203 CD OE2
2204 OE2 HE2
2205 [ impropers ]
2206 N -C CA H
2207 -C -CA N -O
2208 CA N C CB
2209 CD OE1 OE2 CG
2211 [ GLY ]
2212 [ atoms ]
2213 N N -0.280 0
2214 H H 0.280 0
2215 CA CH2 0.000 1
2216 C C 0.380 2
2217 O O -0.380 2
2218 [ bonds ]
2219 N H
2220 N CA
2221 CA C
2222 C O
2223 -C N
2224 [ impropers ]
2225 N -C CA H
2226 -C -CA N -O
2228 [ GUA ]
2229 [ atoms ]
2230 P P 0.990 0
2231 O1P OM -0.635 0
2232 O2P OM -0.635 0
2233 O5* OS -0.360 0
2234 C5* CS2 0.000 1
2235 C4* CS1 0.160 2
2236 O4* OS -0.360 2
2237 C1* CS1 0.200 2
2238 N9 NR5* -0.200 3
2239 C4 CB 0.200 3
2240 N3 NR6 -0.360 4
2241 C2 CB 0.360 4
2242 N2 NT -0.830 5
2243 H21 H 0.415 5
2244 H22 H 0.415 5
2245 N1 NR6* -0.280 6
2246 H1 H 0.280 6
2247 C6 CB 0.380 7
2248 O6 O -0.380 7
2249 C5 CB 0.000 8
2250 N7 NR5 -0.360 9
2251 C8 CR51 0.360 9
2252 C2* CS1 0.150 10
2253 O2* OA -0.548 10
2254 H2* HO 0.398 10
2255 C3* CS1 0.000 11
2256 O3* OS -0.360 12
2257 [ bonds ]
2258 P O1P
2259 P O2P
2260 P O5*
2261 O5* C5*
2262 C5* C4*
2263 C4* O4*
2264 C4* C3*
2265 O4* C1*
2266 C1* N9
2267 C1* C2*
2268 N9 C4
2269 N9 C8
2270 C4 N3
2271 C4 C5
2272 N3 C2
2273 C2 N2
2274 C2 N1
2275 N2 H21
2276 N2 H22
2277 N1 H1
2278 N1 C6
2279 C6 O6
2280 C6 C5
2281 C5 N7
2282 N7 C8
2283 C2* O2*
2284 C2* C3*
2285 O2* H2*
2286 C3* O3*
2287 -O3* P
2288 [ impropers ]
2289 C4* O4* C5* C3*
2290 C3* C2* O3* C4*
2291 C1* N9 O4* C2*
2292 N9 C8 C4 C1*
2293 C4 N9 C8 N7
2294 C8 N9 C4 C5
2295 N9 C8 N7 C5
2296 N9 C4 C5 N7
2297 C8 N7 C5 C4
2298 C4 N9 N3 C5
2299 C5 C6 N7 C4
2300 N3 C4 C5 C6
2301 C4 C5 C6 N1
2302 C5 C4 N3 C2
2303 C5 C6 N1 C2
2304 C4 N3 C2 N1
2305 N3 C2 N1 C6
2306 C2 N1 N3 N2
2307 N2 H21 H22 C2
2308 N1 C6 C2 H1
2309 C6 C5 N1 O6
2310 C2* O2* C3* C1*
2312 [ H2O ]
2313 [ atoms ]
2314 OW OW -0.820 0
2315 HW1 HW 0.410 0
2316 HW2 HW 0.410 0
2317 [ bonds ]
2318 OW HW1
2319 OW HW2
2321 [ HEME ]
2322 [ atoms ]
2323 FE FE 0.400 0
2324 NA NP -0.100 0
2325 NB NP -0.100 0
2326 NC NP -0.100 0
2327 ND NP -0.100 0
2328 CHA CR61 0.000 1
2329 C1A CHE 0.000 2
2330 C2A CHE 0.000 3
2331 C3A CHE 0.000 4
2332 C4A CHE 0.000 5
2333 CMA CH3 0.000 6
2334 CAA CH2 0.000 7
2335 CBA CH2 0.000 8
2336 CGA C 0.270 9
2337 O1A OM -0.635 9
2338 O2A OM -0.635 9
2339 CHB CR61 0.000 10
2340 C1B CHE 0.000 11
2341 C2B CHE 0.000 12
2342 C3B CHE 0.000 13
2343 C4B CHE 0.000 14
2344 CMB CH3 0.000 15
2345 CAB CR61 0.000 16
2346 CBB CH2 0.000 17
2347 CHC CR61 0.000 18
2348 C1C CHE 0.000 19
2349 C2C CHE 0.000 20
2350 C3C CHE 0.000 21
2351 C4C CHE 0.000 22
2352 CMC CH3 0.000 23
2353 CAC CR61 0.000 24
2354 CBC CH2 0.000 25
2355 CHD CR61 0.000 26
2356 C1D CHE 0.000 27
2357 C2D CHE 0.000 28
2358 C3D CHE 0.000 29
2359 C4D CHE 0.000 30
2360 CMD CH3 0.000 31
2361 CAD CH2 0.000 32
2362 CBD CH2 0.000 33
2363 CGD C 0.270 34
2364 O1D OM -0.635 34
2365 O2D OM -0.635 34
2366 [ bonds ]
2367 FE NA
2368 FE NB
2369 FE NC
2370 FE ND
2371 NA C1A
2372 C1A C2A
2373 C2A C3A
2374 C3A C4A
2375 NA C4A
2376 C2A CAA
2377 CAA CBA
2378 CBA CGA
2379 CGA O1A
2380 CGA O2A
2381 C3A CMA
2382 C4A CHB
2383 CHB C1B
2384 NB C1B
2385 C1B C2B
2386 C2B C3B
2387 C3B C4B
2388 NB C4B
2389 C2B CMB
2390 C3B CAB
2391 CAB CBB
2392 C4B CHC
2393 CHC C1C
2394 NC C1C
2395 C1C C2C
2396 C2C C3C
2397 C3C C4C
2398 NC C4C
2399 C2C CMC
2400 C3C CAC
2401 CAC CBC
2402 C4C CHD
2403 CHD C1D
2404 ND C1D
2405 C1D C2D
2406 C2D C3D
2407 C3D C4D
2408 ND C4D
2409 C2D CMD
2410 C3D CAD
2411 CAD CBD
2412 CBD CGD
2413 CGD O1D
2414 CGD O2D
2415 CHA C4D
2416 CHA C1A
2417 [ angles ]
2418 ; ai aj ak
2419 NA FE NC ANG_180_0
2420 NB FE ND ANG_180_0
2421 [ dihedrals ]
2422 ; ai aj ak al
2423 ND FE NA C1A DIH_0_0_2
2424 NA FE NB C1B DIH_0_0_2
2425 NB FE NC C1C DIH_0_0_2
2426 NC FE ND C1D DIH_0_0_2
2427 FE NA C1A CHA DIH_0_0_2
2428 FE NA C4A C3A DIH_0_0_2
2429 FE NB C1B CHB DIH_0_0_2
2430 FE NB C4B C3B DIH_0_0_2
2431 FE NC C1C CHC DIH_0_0_2
2432 FE NC C4C C3C DIH_0_0_2
2433 FE ND C1D CHD DIH_0_0_2
2434 FE ND C4D CHA DIH_0_0_2
2435 NA C1A C2A C3A DIH_0_0_2
2436 C1A C2A C3A C4A DIH_0_0_2
2437 C2A C3A C4A NA DIH_0_0_2
2438 NB C1B C2B C3B DIH_0_0_2
2439 C1B C2B C3B C4B DIH_0_0_2
2440 C2B C3B C4B NB DIH_0_0_2
2441 NC C1C C2C C3C DIH_0_0_2
2442 C1C C2C C3C C4C DIH_0_0_2
2443 C2C C3C C4C NC DIH_0_0_2
2444 ND C1D C2D C3D DIH_0_0_2
2445 C1D C2D C3D C4D DIH_0_0_2
2446 C2D C3D C4D ND DIH_0_0_2
2447 [ impropers ]
2448 FE C1A C4A NA
2449 FE C1B C4B NB
2450 FE C1C C4C NC
2451 FE C1D C4D ND
2452 CHA NA C2A C1A
2453 CHB NA C3A C4A
2454 CHB NB C2B C1B
2455 CHC NB C3B C4B
2456 CHC NC C2C C1C
2457 CHD NC C3C C4C
2458 CHD ND C2D C1D
2459 CHA ND C3D C4D
2460 C2A C1A C3A CAA
2461 C3A C2A C4A CMA
2462 C2B C1B C3B CMB
2463 C3B C2B C4B CAB
2464 C2C C1C C3C CMC
2465 C3C C2C C4C CAC
2466 C2D C1D C3D CMD
2467 C3D C2D C4D CAD
2468 CBA O1A O2A CGA
2469 CBD O1D O2D CGD
2471 [ HIS1 ]
2472 [ atoms ]
2473 N N -0.280 0
2474 H H 0.280 0
2475 CA CH1 0.000 1
2476 CB CH2 0.000 2
2477 CG CB 0.000 3
2478 ND1 NR5* 0.000 4
2479 HD1 H 0.190 5
2480 CD2 CR51 0.130 5
2481 CE1 CR51 0.260 5
2482 NE2 NR5 -0.580 5
2483 C C 0.380 6
2484 O O -0.380 6
2485 [ bonds ]
2486 N H
2487 N CA
2488 CA C
2489 C O
2490 -C N
2491 CA CB
2492 CB CG
2493 CG ND1
2494 CG CD2
2495 ND1 HD1
2496 ND1 CE1
2497 CD2 NE2
2498 CE1 NE2
2499 [ impropers ]
2500 N -C CA H
2501 -C -CA N -O
2502 CA N C CB
2503 CG ND1 CD2 CB
2504 CD2 CG ND1 CE1
2505 ND1 CG CD2 NE2
2506 CG ND1 CE1 NE2
2507 CG CD2 NE2 CE1
2508 CD2 NE2 CE1 ND1
2509 ND1 CG CE1 HD1
2511 [ HISA ]
2512 [ atoms ]
2513 N N -0.280 0
2514 H H 0.280 0
2515 CA CH1 0.000 1
2516 CB CH2 0.000 2
2517 CG CB 0.000 3
2518 ND1 NR5* 0.000 4
2519 HD1 H 0.190 5
2520 CD2 CR51 0.130 5
2521 CE1 CR51 0.260 5
2522 NE2 NR5 -0.580 5
2523 C C 0.380 6
2524 O O -0.380 6
2525 [ bonds ]
2526 N H
2527 N CA
2528 CA C
2529 C O
2530 -C N
2531 CA CB
2532 CB CG
2533 CG ND1
2534 CG CD2
2535 ND1 HD1
2536 ND1 CE1
2537 CD2 NE2
2538 CE1 NE2
2539 [ impropers ]
2540 N -C CA H
2541 -C -CA N -O
2542 CA N C CB
2543 CG ND1 CD2 CB
2544 CD2 CG ND1 CE1
2545 ND1 CG CD2 NE2
2546 CG ND1 CE1 NE2
2547 CG CD2 NE2 CE1
2548 CD2 NE2 CE1 ND1
2549 ND1 CG CE1 HD1
2551 [ HISB ]
2552 [ atoms ]
2553 N N -0.280 0
2554 H H 0.280 0
2555 CA CH1 0.000 1
2556 CB CH2 0.000 2
2557 CG CB 0.130 3
2558 ND1 NR5 -0.580 3
2559 CD2 CR51 0.000 3
2560 CE1 CR51 0.260 3
2561 NE2 NR5* 0.000 3
2562 HE2 H 0.190 3
2563 C C 0.380 4
2564 O O -0.380 4
2565 [ bonds ]
2566 N H
2567 N CA
2568 CA C
2569 C O
2570 -C N
2571 CA CB
2572 CB CG
2573 CG ND1
2574 CG CD2
2575 ND1 CE1
2576 CD2 NE2
2577 CE1 NE2
2578 NE2 HE2
2579 [ impropers ]
2580 N -C CA H
2581 -C -CA N -O
2582 CA N C CB
2583 CG ND1 CD2 CB
2584 CD2 CG ND1 CE1
2585 ND1 CG CD2 NE2
2586 CG ND1 CE1 NE2
2587 CG CD2 NE2 CE1
2588 CD2 NE2 CE1 ND1
2589 NE2 CD2 CE1 HE2
2591 [ HISH ]
2592 [ atoms ]
2593 N N -0.280 0
2594 H H 0.280 0
2595 CA CH1 0.000 1
2596 CB CH2 0.000 2
2597 CG CB -0.050 3
2598 ND1 NR5* 0.380 3
2599 HD1 H 0.300 3
2600 CD2 CR51 0.000 3
2601 CE1 CR51 -0.240 3
2602 NE2 NR5* 0.310 3
2603 HE2 H 0.300 3
2604 C C 0.380 4
2605 O O -0.380 4
2606 [ bonds ]
2607 N H
2608 N CA
2609 CA C
2610 C O
2611 -C N
2612 CA CB
2613 CB CG
2614 CG ND1
2615 CG CD2
2616 ND1 HD1
2617 ND1 CE1
2618 CD2 NE2
2619 CE1 NE2
2620 NE2 HE2
2621 [ impropers ]
2622 N -C CA H
2623 -C -CA N -O
2624 CA N C CB
2625 CG ND1 CD2 CB
2626 CD2 CG ND1 CE1
2627 ND1 CG CD2 NE2
2628 CG ND1 CE1 NE2
2629 CG CD2 NE2 CE1
2630 CD2 NE2 CE1 ND1
2631 ND1 CG CE1 HD1
2632 NE2 CD2 CE1 HE2
2634 [ HOH ]
2635 [ atoms ]
2636 OW OW -0.820 0
2637 HW1 HW 0.410 0
2638 HW2 HW 0.410 0
2639 [ bonds ]
2640 OW HW1
2641 OW HW2
2643 [ HO4 ]
2644 [ atoms ]
2645 OW OWT4 0.0 0
2646 HW1 HW 0.52 0
2647 HW2 HW 0.52 0
2648 MW IW -1.04 0
2649 [ bonds ]
2650 OW HW1 gb_35
2651 OW HW2 gb_35
2653 [ HYP ]
2654 [ atoms ]
2655 N N 0.000 0
2656 CA CH1 0.000 1
2657 CB CH2 0.000 2
2658 CG CH1 0.150 3
2659 OD1 OA -0.548 3
2660 HD1 HO 0.398 3
2661 CD2 CH2 0.000 4
2662 C C 0.380 5
2663 O O -0.380 5
2664 [ bonds ]
2665 N CA
2666 CA C
2667 C O
2668 -C N
2669 CA CB
2670 CB CG
2671 CG OD1
2672 OD1 HD1
2673 CG CD2
2674 CD2 N
2675 [ impropers ]
2676 N -C CA CD2
2677 -C -CA N -O
2678 CA N C CB
2679 CG CD2 CB OD1
2681 [ ILE ]
2682 [ atoms ]
2683 N N -0.280 0
2684 H H 0.280 0
2685 CA CH1 0.000 1
2686 CB CH1 0.000 2
2687 CG1 CH2 0.000 3
2688 CG2 CH3 0.000 4
2689 CD CH3 0.000 5
2690 C C 0.380 6
2691 O O -0.380 6
2692 [ bonds ]
2693 N H
2694 N CA
2695 CA C
2696 C O
2697 -C N
2698 CA CB
2699 CB CG1
2700 CB CG2
2701 CG1 CD
2702 [ impropers ]
2703 N -C CA H
2704 -C -CA N -O
2705 CA N C CB
2706 CB CG1 CG2 CA
2708 [ LEU ]
2709 [ atoms ]
2710 N N -0.280 0
2711 H H 0.280 0
2712 CA CH1 0.000 1
2713 CB CH2 0.000 2
2714 CG CH1 0.000 3
2715 CD1 CH3 0.000 4
2716 CD2 CH3 0.000 5
2717 C C 0.380 6
2718 O O -0.380 6
2719 [ bonds ]
2720 N H
2721 N CA
2722 CA C
2723 C O
2724 -C N
2725 CA CB
2726 CB CG
2727 CG CD1
2728 CG CD2
2729 [ impropers ]
2730 N -C CA H
2731 -C -CA N -O
2732 CA N C CB
2733 CG CD2 CD1 CB
2735 [ LYS ]
2736 [ atoms ]
2737 N N -0.280 0
2738 H H 0.280 0
2739 CA CH1 0.000 1
2740 CB CH2 0.000 2
2741 CG CH2 0.000 3
2742 CD CH2 0.000 4
2743 CE CH2 0.000 5
2744 NZ NL -0.830 5
2745 HZ1 H 0.415 5
2746 HZ2 H 0.415 5
2747 C C 0.380 6
2748 O O -0.380 6
2749 [ bonds ]
2750 N H
2751 N CA
2752 CA C
2753 C O
2754 -C N
2755 CA CB
2756 CB CG
2757 CG CD
2758 CD CE
2759 CE NZ
2760 NZ HZ1
2761 NZ HZ2
2762 [ impropers ]
2763 N -C CA H
2764 -C -CA N -O
2765 CA N C CB
2766 NZ CE HZ2 HZ1
2768 [ LYSH ]
2769 [ atoms ]
2770 N N -0.280 0
2771 H H 0.280 0
2772 CA CH1 0.000 1
2773 CB CH2 0.000 2
2774 CG CH2 0.000 3
2775 CD CH2 0.000 4
2776 CE CH2 0.127 5
2777 NZ NL 0.129 5
2778 HZ1 H 0.248 5
2779 HZ2 H 0.248 5
2780 HZ3 H 0.248 5
2781 C C 0.380 6
2782 O O -0.380 6
2783 [ bonds ]
2784 N H
2785 N CA
2786 CA C
2787 C O
2788 -C N
2789 CA CB
2790 CB CG
2791 CG CD
2792 CD CE
2793 CE NZ
2794 NZ HZ1
2795 NZ HZ2
2796 NZ HZ3
2797 [ impropers ]
2798 N -C CA H
2799 -C -CA N -O
2800 CA N C CB
2801 NZ CE HZ2 HZ1
2802 NZ CE HZ1 HZ3
2804 [ MEBMT ]
2805 [ atoms ]
2806 N N 0.000 0
2807 CN CH3 0.000 1
2808 CA CH1 0.000 2
2809 CB CH1 0.150 3
2810 OG1 OA -0.548 3
2811 HG1 HO 0.398 3
2812 CG2 CH1 0.000 4
2813 CD1 CH3 0.000 5
2814 CD2 CH2 0.000 6
2815 CE CR61 0.000 7
2816 CZ CR61 0.000 8
2817 CH CH3 0.000 9
2818 C C 0.380 10
2819 O O -0.380 10
2820 [ bonds ]
2821 N CN
2822 N CA
2823 CA C
2824 C O
2825 -C N
2826 CA CB
2827 CB OG1
2828 OG1 HG1
2829 CB CG2
2830 CG2 CD1
2831 CG2 CD2
2832 CD2 CE
2833 CE CZ
2834 CZ CH
2835 [ impropers ]
2836 N -C CA CN
2837 -C -CA N -O
2838 CA N C CB
2839 CB OG1 CG2 CA
2840 CG2 CD1 CD2 CB
2842 [ MELEU ]
2843 [ atoms ]
2844 N N 0.000 0
2845 CN CH3 0.000 1
2846 CA CH1 0.000 2
2847 CB CH2 0.000 3
2848 CG CH1 0.000 4
2849 CD1 CH3 0.000 5
2850 CD2 CH3 0.000 6
2851 C C 0.380 7
2852 O O -0.380 7
2853 [ bonds ]
2854 N CN
2855 N CA
2856 CA C
2857 C O
2858 -C N
2859 CA CB
2860 CB CG
2861 CG CD1
2862 CG CD2
2863 [ impropers ]
2864 N -C CA CN
2865 -C -CA N -O
2866 CA N C CB
2867 CG CD1 CD2 CB
2869 [ MET ]
2870 [ atoms ]
2871 N N -0.280 0
2872 H H 0.280 0
2873 CA CH1 0.000 1
2874 CB CH2 0.000 2
2875 CG CH2 0.000 3
2876 SD S 0.000 4
2877 CE CH3 0.000 5
2878 C C 0.380 6
2879 O O -0.380 6
2880 [ bonds ]
2881 N H
2882 N CA
2883 CA C
2884 C O
2885 -C N
2886 CA CB
2887 CB CG
2888 CG SD
2889 SD CE
2890 [ impropers ]
2891 N -C CA H
2892 -C -CA N -O
2893 CA N C CB
2895 [ MEVAL ]
2896 [ atoms ]
2897 N N 0.000 0
2898 CN CH3 0.000 1
2899 CA CH1 0.000 2
2900 CB CH1 0.000 3
2901 CG1 CH3 0.000 4
2902 CG2 CH3 0.000 5
2903 C C 0.380 6
2904 O O -0.380 6
2905 [ bonds ]
2906 N CN
2907 N CA
2908 CA C
2909 C O
2910 -C N
2911 CA CB
2912 CB CG1
2913 CB CG2
2914 [ impropers ]
2915 N -C CA CN
2916 -C -CA N -O
2917 CA N C CB
2918 CB CG1 CG2 CA
2920 [ MG ]
2921 [ atoms ]
2922 MG MG 2.000 0
2924 [ MTH ]
2925 [ atoms ]
2926 MH HO 0.398 0
2927 MO OA -0.548 0
2928 MC CH3 0.150 0
2929 [ bonds ]
2930 MH MO
2931 MO MC
2933 [ MTXH ]
2934 [ atoms ]
2935 N1 NR6* -0.280 0
2936 HA1 H 0.280 0
2937 C2 CB 0.000 1
2938 NA2 NT -0.830 2
2939 HA21 H 0.415 2
2940 HA22 H 0.415 2
2941 N3 NR6 -0.360 3
2942 C4 CB 0.360 3
2943 NA4 NT -0.830 4
2944 HA41 H 0.415 4
2945 HA42 H 0.415 4
2946 C4A CB 0.000 5
2947 N5 NR6 -0.360 6
2948 C6 CB 0.360 6
2949 C7 CR61 0.360 7
2950 N8 NR6 -0.360 7
2951 C8A CB 0.000 8
2952 C9 CH2 0.000 9
2953 N10 NR6* 0.000 10
2954 CM10 CH3 0.000 11
2955 C14 CB 0.000 12
2956 C13 CR61 0.000 13
2957 C15 CR61 0.000 14
2958 C12 CR61 0.000 15
2959 C16 CR61 0.000 16
2960 C11 CB 0.000 17
2961 C C 0.380 18
2962 O O -0.380 18
2963 N N -0.280 19
2964 H H 0.280 19
2965 CA CH1 0.000 20
2966 CB CH2 0.000 21
2967 CG CH2 0.000 22
2968 CD C 0.270 23
2969 OE1 OM -0.635 23
2970 OE2 OM -0.635 23
2971 CT C 0.270 24
2972 O1 OM -0.635 24
2973 O2 OM -0.635 24
2974 [ bonds ]
2975 N1 HA1
2976 N1 C2
2977 N1 C8A
2978 C2 NA2
2979 C2 N3
2980 NA2 HA21
2981 NA2 HA22
2982 N3 C4
2983 C4 NA4
2984 C4 C4A
2985 NA4 HA41
2986 NA4 HA42
2987 C4A N5
2988 C4A C8A
2989 N5 C6
2990 C6 C7
2991 C6 C9
2992 C7 N8
2993 N8 C8A
2994 C9 N10
2995 N10 CM10
2996 N10 C14
2997 C14 C13
2998 C14 C15
2999 C13 C12
3000 C15 C16
3001 C12 C11
3002 C16 C11
3003 C11 C
3004 C O
3005 C N
3006 N H
3007 N CA
3008 CA CB
3009 CA CT
3010 CB CG
3011 CG CD
3012 CD OE1
3013 CD OE2
3014 CT O1
3015 CT O2
3016 [ impropers ]
3017 N1 C2 C8A HA1
3018 C2 N1 N3 NA2
3019 NA2 HA21 HA22 C2
3020 C4 N3 C4A NA4
3021 NA4 HA41 HA42 C4
3022 N1 C2 N3 C4
3023 C2 N3 C4 C4A
3024 N3 C4 C4A C8A
3025 C4 C4A C8A N1
3026 C4A C8A N1 C2
3027 C8A N1 C2 N3
3028 C4A C4 N5 C8A
3029 C8A N1 N8 C4A
3030 C4A N5 C6 C7
3031 N5 C6 C7 N8
3032 C6 C7 N8 C8A
3033 C7 N8 C8A C4A
3034 N8 C8A C4A N5
3035 C8A C4A N5 C6
3036 C6 N5 C7 C9
3037 N10 C9 C14 CM10
3038 C14 C13 C15 N10
3039 C14 C13 C12 C11
3040 C14 C15 C16 C11
3041 C13 C14 C15 C16
3042 C15 C14 C13 C12
3043 C13 C12 C11 C16
3044 C15 C16 C11 C12
3045 C11 C12 C16 C
3046 C C11 N O
3047 N C CA H
3048 CA N CT CB
3049 CD OE1 OE2 CG
3050 CT CA O2 O1
3052 [ NA ]
3053 [ atoms ]
3054 NA NA 1.000 0
3056 [ NAC ]
3057 [ atoms ]
3058 N N -0.280 0
3059 H H 0.280 0
3060 CA CH3 0.000 1
3061 [ bonds ]
3062 N H
3063 N CA
3064 -C N
3065 [ impropers ]
3066 N -C CA H
3068 [ NADH ]
3069 [ atoms ]
3070 AP P 0.760 0
3071 AO1P OM -0.635 0
3072 AO2P OM -0.635 0
3073 AO5* OS -0.360 0
3074 O3P OS -0.260 0
3075 NP P 0.760 0
3076 NO1P OM -0.635 0
3077 NO2P OM -0.635 0
3078 NO5* OS -0.360 0
3079 AC5* CS2 0.000 1
3080 AC4* CS1 0.160 2
3081 AO4* OS -0.360 2
3082 AC1* CS1 0.200 2
3083 AN9 NR5* -0.200 3
3084 AC4 CB 0.200 3
3085 AN3 NR6 -0.360 4
3086 AC2 CR61 0.360 4
3087 AN1 NR6 -0.360 5
3088 AC6 CB 0.360 5
3089 AN6 NT -0.830 6
3090 AH61 H 0.415 6
3091 AH62 H 0.415 6
3092 AC5 CB 0.000 7
3093 AN7 NR5 -0.360 8
3094 AC8 CR51 0.360 8
3095 AC2* CS1 0.150 9
3096 AO2* OA -0.548 9
3097 AH2* HO 0.398 9
3098 AC3* CS1 0.150 10
3099 AO3* OA -0.548 10
3100 AH3* HO 0.398 10
3101 NC5* CS2 0.000 11
3102 NC4* CS1 0.160 12
3103 NO4* OS -0.360 12
3104 NC1* CS1 0.200 12
3105 NN1 NR6* -0.200 13
3106 NC6 CR61 0.200 13
3107 NC2 CR61 0.000 13
3108 NC3 CB 0.000 13
3109 NC4 CS2 0.000 13
3110 NC5 CR61 0.000 13
3111 NC7 C 0.380 14
3112 NO7 O -0.380 14
3113 NN7 NT -0.830 15
3114 NH71 H 0.415 15
3115 NH72 H 0.415 15
3116 NC2* CS1 0.150 16
3117 NO2* OA -0.548 16
3118 NH2* HO 0.398 16
3119 NC3* CS1 0.150 17
3120 NO3* OA -0.548 17
3121 NH3* HO 0.398 17
3122 [ bonds ]
3123 AP AO1P
3124 AP AO2P
3125 AP AO5*
3126 AP O3P
3127 AO5* AC5*
3128 O3P NP
3129 NP NO1P
3130 NP NO2P
3131 NP NO5*
3132 NO5* NC5*
3133 AC5* AC4*
3134 AC4* AO4*
3135 AC4* AC3*
3136 AO4* AC1*
3137 AC1* AN9
3138 AC1* AC2*
3139 AN9 AC4
3140 AN9 AC8
3141 AC4 AN3
3142 AC4 AC5
3143 AN3 AC2
3144 AC2 AN1
3145 AN1 AC6
3146 AC6 AN6
3147 AC6 AC5
3148 AN6 AH61
3149 AN6 AH62
3150 AC5 AN7
3151 AN7 AC8
3152 AC2* AO2*
3153 AC2* AC3*
3154 AO2* AH2*
3155 AC3* AO3*
3156 AO3* AH3*
3157 NC5* NC4*
3158 NC4* NO4*
3159 NC4* NC3*
3160 NO4* NC1*
3161 NC1* NN1
3162 NC1* NC2*
3163 NN1 NC6
3164 NN1 NC2
3165 NC6 NC5
3166 NC2 NC3
3167 NC3 NC4
3168 NC3 NC7
3169 NC4 NC5
3170 NC7 NO7
3171 NC7 NN7
3172 NN7 NH71
3173 NN7 NH72
3174 NC2* NO2*
3175 NC2* NC3*
3176 NO2* NH2*
3177 NC3* NO3*
3178 NO3* NH3*
3179 [ impropers ]
3180 AC4* AO4* AC5* AC3*
3181 AC3* AC2* AO3* AC4*
3182 AC2* AO2* AC3* AC1*
3183 AC1* AN9 AO4* AC2*
3184 AN9 AC8 AC4 AC1*
3185 AC4 AN9 AC8 AN7
3186 AC8 AN9 AC4 AC5
3187 AN9 AC8 AN7 AC5
3188 AN9 AC4 AC5 AN7
3189 AC8 AN7 AC5 AC4
3190 AC4 AN9 AN3 AC5
3191 AC5 AC6 AN7 AC4
3192 AN3 AC4 AC5 AC6
3193 AC4 AC5 AC6 AN1
3194 AC5 AC4 AN3 AC2
3195 AC5 AC6 AN1 AC2
3196 AC4 AN3 AC2 AN1
3197 AN3 AC2 AN1 AC6
3198 AC6 AC5 AN1 AN6
3199 AN6 AH61 AH62 AC6
3200 NC4* NO4* NC5* NC3*
3201 NC3* NC2* NO3* NC4*
3202 NC2* NO2* NC3* NC1*
3203 NC1* NN1 NO4* NC2*
3204 NN1 NC6 NC2 NC1*
3205 NC2 NN1 NC6 NC5
3206 NC6 NN1 NC2 NC3
3207 NN1 NC6 NC5 NC4
3208 NN1 NC2 NC3 NC4
3209 NC6 NC5 NC4 NC3
3210 NC2 NC3 NC4 NC5
3211 NC3 NC4 NC2 NC7
3212 NC7 NO7 NN7 NC3
3213 NN7 NH71 NH72 NC7
3215 [ NADP ]
3216 [ atoms ]
3217 AP P 0.760 0
3218 AO1P OM -0.635 0
3219 AO2P OM -0.635 0
3220 AO5* OS -0.360 0
3221 O3P OS -0.260 0
3222 NP P 0.760 0
3223 NO1P OM -0.635 0
3224 NO2P OM -0.635 0
3225 NO5* OS -0.360 0
3226 AC5* CS2 0.000 1
3227 AC4* CS1 0.160 2
3228 AO4* OS -0.360 2
3229 AC1* CS1 0.200 2
3230 AN9 NR5* -0.200 3
3231 AC4 CB 0.200 3
3232 AN3 NR6 -0.360 4
3233 AC2 CR61 0.360 4
3234 AN1 NR6 -0.360 5
3235 AC6 CB 0.360 5
3236 AN6 NT -0.830 6
3237 AH61 H 0.415 6
3238 AH62 H 0.415 6
3239 AC5 CB 0.000 7
3240 AN7 NR5 -0.360 8
3241 AC8 CR51 0.360 8
3242 AC2* CS1 0.150 9
3243 AO2* OA -0.548 9
3244 AH2* HO 0.398 9
3245 AC3* CS1 0.150 10
3246 AO3* OA -0.548 10
3247 AH3* HO 0.398 10
3248 NC5* CS2 0.000 11
3249 NC4* CS1 0.160 12
3250 NO4* OS -0.360 12
3251 NC1* CS1 0.200 12
3252 NN1 NR6* 0.100 13
3253 NC6 CR61 0.300 13
3254 NC2 CR61 0.250 13
3255 NC3 CB 0.000 13
3256 NC4 CR61 0.250 13
3257 NC5 CR61 0.100 13
3258 NC7 C 0.380 14
3259 NO7 O -0.380 14
3260 NN7 NT -0.830 15
3261 NH71 H 0.415 15
3262 NH72 H 0.415 15
3263 NC2* CS1 0.150 16
3264 NO2* OA -0.548 16
3265 NH2* HO 0.398 16
3266 NC3* CS1 0.150 17
3267 NO3* OA -0.548 17
3268 NH3* HO 0.398 17
3269 [ bonds ]
3270 AP AO1P
3271 AP AO2P
3272 AP AO5*
3273 AP O3P
3274 AO5* AC5*
3275 O3P NP
3276 NP NO1P
3277 NP NO2P
3278 NP NO5*
3279 NO5* NC5*
3280 AC5* AC4*
3281 AC4* AO4*
3282 AC4* AC3*
3283 AO4* AC1*
3284 AC1* AN9
3285 AC1* AC2*
3286 AN9 AC4
3287 AN9 AC8
3288 AC4 AN3
3289 AC4 AC5
3290 AN3 AC2
3291 AC2 AN1
3292 AN1 AC6
3293 AC6 AN6
3294 AC6 AC5
3295 AN6 AH61
3296 AN6 AH62
3297 AC5 AN7
3298 AN7 AC8
3299 AC2* AO2*
3300 AC2* AC3*
3301 AO2* AH2*
3302 AC3* AO3*
3303 AO3* AH3*
3304 NC5* NC4*
3305 NC4* NO4*
3306 NC4* NC3*
3307 NO4* NC1*
3308 NC1* NN1
3309 NC1* NC2*
3310 NN1 NC6
3311 NN1 NC2
3312 NC6 NC5
3313 NC2 NC3
3314 NC3 NC4
3315 NC3 NC7
3316 NC4 NC5
3317 NC7 NO7
3318 NC7 NN7
3319 NN7 NH71
3320 NN7 NH72
3321 NC2* NO2*
3322 NC2* NC3*
3323 NO2* NH2*
3324 NC3* NO3*
3325 NO3* NH3*
3326 [ impropers ]
3327 AC4* AO4* AC5* AC3*
3328 AC3* AC2* AO3* AC4*
3329 AC2* AO2* AC3* AC1*
3330 AC1* AN9 AO4* AC2*
3331 AN9 AC8 AC4 AC1*
3332 AC4 AN9 AC8 AN7
3333 AC8 AN9 AC4 AC5
3334 AN9 AC8 AN7 AC5
3335 AN9 AC4 AC5 AN7
3336 AC8 AN7 AC5 AC4
3337 AC4 AN9 AN3 AC5
3338 AC5 AC6 AN7 AC4
3339 AN3 AC4 AC5 AC6
3340 AC4 AC5 AC6 AN1
3341 AC5 AC4 AN3 AC2
3342 AC5 AC6 AN1 AC2
3343 AC4 AN3 AC2 AN1
3344 AN3 AC2 AN1 AC6
3345 AC6 AC5 AN1 AN6
3346 AN6 AH61 AH62 AC6
3347 NC4* NO4* NC5* NC3*
3348 NC3* NC2* NO3* NC4*
3349 NC2* NO2* NC3* NC1*
3350 NC1* NN1 NO4* NC2*
3351 NN1 NC6 NC2 NC1*
3352 NC2 NN1 NC6 NC5
3353 NC6 NN1 NC2 NC3
3354 NN1 NC6 NC5 NC4
3355 NN1 NC2 NC3 NC4
3356 NC6 NC5 NC4 NC3
3357 NC2 NC3 NC4 NC5
3358 NC3 NC4 NC2 NC7
3359 NC7 NO7 NN7 NC3
3360 NN7 NH71 NH72 NC7
3362 [ NDPH ]
3363 [ atoms ]
3364 AP P 0.760 0
3365 AO1P OM -0.635 0
3366 AO2P OM -0.635 0
3367 AO5* OS -0.360 0
3368 O3P OS -0.260 0
3369 NP P 0.760 0
3370 NO1P OM -0.635 0
3371 NO2P OM -0.635 0
3372 NO5* OS -0.360 0
3373 AC5* CS2 0.000 1
3374 AC4* CS1 0.160 2
3375 AO4* OS -0.360 2
3376 AC1* CS1 0.200 2
3377 AN9 NR5* -0.200 3
3378 AC4 CB 0.200 3
3379 AN3 NR6 -0.360 4
3380 AC2 CR61 0.360 4
3381 AN1 NR6 -0.360 5
3382 AC6 CB 0.360 5
3383 AN6 NT -0.830 6
3384 AH61 H 0.415 6
3385 AH62 H 0.415 6
3386 AC5 CB 0.000 7
3387 AN7 NR5 -0.360 8
3388 AC8 CR51 0.360 8
3389 AC2* CS1 0.150 9
3390 AO2* OS -0.360 9
3391 AP2* P 0.630 9
3392 AO6* OM -0.635 9
3393 AO7* OM -0.635 9
3394 AO8* OA -0.548 9
3395 AH8* HO 0.398 9
3396 AC3* CS1 0.150 10
3397 AO3* OA -0.548 10
3398 AH3* HO 0.398 10
3399 NC5* CS2 0.000 11
3400 NC4* CS1 0.160 12
3401 NO4* OS -0.360 12
3402 NC1* CS1 0.200 12
3403 NN1 NR6* -0.200 13
3404 NC6 CR61 0.200 13
3405 NC2 CR61 0.000 13
3406 NC3 CB 0.000 13
3407 NC4 CS2 0.000 13
3408 NC5 CR61 0.000 13
3409 NC7 C 0.380 14
3410 NO7 O -0.380 14
3411 NN7 NT -0.830 15
3412 NH71 H 0.415 15
3413 NH72 H 0.415 15
3414 NC2* CS1 0.150 16
3415 NO2* OA -0.548 16
3416 NH2* HO 0.398 16
3417 NC3* CS1 0.150 17
3418 NO3* OA -0.548 17
3419 NH3* HO 0.398 17
3420 [ bonds ]
3421 AP AO1P
3422 AP AO2P
3423 AP AO5*
3424 AP O3P
3425 AO5* AC5*
3426 O3P NP
3427 NP NO1P
3428 NP NO2P
3429 NP NO5*
3430 NO5* NC5*
3431 AC5* AC4*
3432 AC4* AO4*
3433 AC4* AC3*
3434 AO4* AC1*
3435 AC1* AN9
3436 AC1* AC2*
3437 AN9 AC4
3438 AN9 AC8
3439 AC4 AN3
3440 AC4 AC5
3441 AN3 AC2
3442 AC2 AN1
3443 AN1 AC6
3444 AC6 AN6
3445 AC6 AC5
3446 AN6 AH61
3447 AN6 AH62
3448 AC5 AN7
3449 AN7 AC8
3450 AC2* AO2*
3451 AC2* AC3*
3452 AO2* AP2*
3453 AP2* AO6*
3454 AP2* AO7*
3455 AP2* AO8*
3456 AO8* AH8*
3457 AC3* AO3*
3458 AO3* AH3*
3459 NC5* NC4*
3460 NC4* NO4*
3461 NC4* NC3*
3462 NO4* NC1*
3463 NC1* NN1
3464 NC1* NC2*
3465 NN1 NC6
3466 NN1 NC2
3467 NC6 NC5
3468 NC2 NC3
3469 NC3 NC4
3470 NC3 NC7
3471 NC4 NC5
3472 NC7 NO7
3473 NC7 NN7
3474 NN7 NH71
3475 NN7 NH72
3476 NC2* NO2*
3477 NC2* NC3*
3478 NO2* NH2*
3479 NC3* NO3*
3480 NO3* NH3*
3481 [ impropers ]
3482 AC4* AO4* AC5* AC3*
3483 AC3* AC2* AO3* AC4*
3484 AC2* AO2* AC3* AC1*
3485 AC1* AN9 AO4* AC2*
3486 AN9 AC8 AC4 AC1*
3487 AC4 AN9 AC8 AN7
3488 AC8 AN9 AC4 AC5
3489 AN9 AC8 AN7 AC5
3490 AN9 AC4 AC5 AN7
3491 AC8 AN7 AC5 AC4
3492 AC4 AN9 AN3 AC5
3493 AC5 AC6 AN7 AC4
3494 AN3 AC4 AC5 AC6
3495 AC4 AC5 AC6 AN1
3496 AC5 AC4 AN3 AC2
3497 AC5 AC6 AN1 AC2
3498 AC4 AN3 AC2 AN1
3499 AN3 AC2 AN1 AC6
3500 AC6 AC5 AN1 AN6
3501 AN6 AH61 AH62 AC6
3502 NC4* NO4* NC5* NC3*
3503 NC3* NC2* NO3* NC4*
3504 NC2* NO2* NC3* NC1*
3505 NC1* NN1 NO4* NC2*
3506 NN1 NC6 NC2 NC1*
3507 NC2 NN1 NC6 NC5
3508 NC6 NN1 NC2 NC3
3509 NN1 NC6 NC5 NC4
3510 NN1 NC2 NC3 NC4
3511 NC6 NC5 NC4 NC3
3512 NC2 NC3 NC4 NC5
3513 NC3 NC4 NC2 NC7
3514 NC7 NO7 NN7 NC3
3515 NN7 NH71 NH72 NC7
3517 [ NDPHN ]
3518 [ atoms ]
3519 AP P 1.020 0
3520 AO1P OA -0.548 0
3521 AH1P HO 0.398 0
3522 AO2P O -0.380 0
3523 AO5* OS -0.360 0
3524 O3P OS -0.260 0
3525 NP P 1.020 0
3526 NO1P OA -0.548 0
3527 NH1P HO 0.398 0
3528 NO2P O -0.380 0
3529 NO5* OS -0.360 0
3530 AC5* CS2 0.000 1
3531 AC4* CS1 0.160 2
3532 AO4* OS -0.360 2
3533 AC1* CS1 0.200 2
3534 AN9 NR5* -0.200 3
3535 AC4 CB 0.200 3
3536 AN3 NR6 -0.360 4
3537 AC2 CR61 0.360 4
3538 AN1 NR6 -0.360 5
3539 AC6 CB 0.360 5
3540 AN6 NT -0.830 6
3541 AH61 H 0.415 6
3542 AH62 H 0.415 6
3543 AC5 CB 0.000 7
3544 AN7 NR5 -0.360 8
3545 AC8 CR51 0.360 8
3546 AC2* CS1 0.150 9
3547 AO2* OS -0.360 9
3548 AP2* P 0.890 9
3549 AO6* O -0.380 9
3550 AO7* OA -0.548 9
3551 AH7* HO 0.398 9
3552 AO8* OA -0.548 9
3553 AH8* HO 0.398 9
3554 AC3* CS1 0.150 10
3555 AO3* OA -0.548 10
3556 AH3* HO 0.398 10
3557 NC5* CS2 0.000 11
3558 NC4* CS1 0.160 12
3559 NO4* OS -0.360 12
3560 NC1* CS1 0.200 12
3561 NN1 NR6* -0.200 13
3562 NC6 CR61 0.200 13
3563 NC2 CR61 0.000 13
3564 NC3 CB 0.000 13
3565 NC4 CS2 0.000 13
3566 NC5 CR61 0.000 13
3567 NC7 C 0.380 14
3568 NO7 O -0.380 14
3569 NN7 NT -0.830 15
3570 NH71 H 0.415 15
3571 NH72 H 0.415 15
3572 NC2* CS1 0.150 16
3573 NO2* OA -0.548 16
3574 NH2* HO 0.398 16
3575 NC3* CS1 0.150 17
3576 NO3* OA -0.548 17
3577 NH3* HO 0.398 17
3578 [ bonds ]
3579 AP AO1P
3580 AO1P AH1P
3581 AP AO2P
3582 AP AO5*
3583 AP O3P
3584 AO5* AC5*
3585 O3P NP
3586 NP NO1P
3587 NO1P NH1P
3588 NP NO2P
3589 NP NO5*
3590 NO5* NC5*
3591 AC5* AC4*
3592 AC4* AO4*
3593 AC4* AC3*
3594 AO4* AC1*
3595 AC1* AN9
3596 AC1* AC2*
3597 AN9 AC4
3598 AN9 AC8
3599 AC4 AN3
3600 AC4 AC5
3601 AN3 AC2
3602 AC2 AN1
3603 AN1 AC6
3604 AC6 AN6
3605 AC6 AC5
3606 AN6 AH61
3607 AN6 AH62
3608 AC5 AN7
3609 AN7 AC8
3610 AC2* AO2*
3611 AC2* AC3*
3612 AO2* AP2*
3613 AP2* AO6*
3614 AP2* AO7*
3615 AP2* AO8*
3616 AO7* AH7*
3617 AO8* AH8*
3618 AC3* AO3*
3619 AO3* AH3*
3620 NC5* NC4*
3621 NC4* NO4*
3622 NC4* NC3*
3623 NO4* NC1*
3624 NC1* NN1
3625 NC1* NC2*
3626 NN1 NC6
3627 NN1 NC2
3628 NC6 NC5
3629 NC2 NC3
3630 NC3 NC4
3631 NC3 NC7
3632 NC4 NC5
3633 NC7 NO7
3634 NC7 NN7
3635 NN7 NH71
3636 NN7 NH72
3637 NC2* NO2*
3638 NC2* NC3*
3639 NO2* NH2*
3640 NC3* NO3*
3641 NO3* NH3*
3642 [ impropers ]
3643 AC4* AO4* AC5* AC3*
3644 AC3* AC2* AO3* AC4*
3645 AC2* AO2* AC3* AC1*
3646 AC1* AN9 AO4* AC2*
3647 AN9 AC8 AC4 AC1*
3648 AC4 AN9 AC8 AN7
3649 AC8 AN9 AC4 AC5
3650 AN9 AC8 AN7 AC5
3651 AN9 AC4 AC5 AN7
3652 AC8 AN7 AC5 AC4
3653 AC4 AN9 AN3 AC5
3654 AC5 AC6 AN7 AC4
3655 AN3 AC4 AC5 AC6
3656 AC4 AC5 AC6 AN1
3657 AC5 AC4 AN3 AC2
3658 AC5 AC6 AN1 AC2
3659 AC4 AN3 AC2 AN1
3660 AN3 AC2 AN1 AC6
3661 AC6 AC5 AN1 AN6
3662 AN6 AH61 AH62 AC6
3663 NC4* NO4* NC5* NC3*
3664 NC3* NC2* NO3* NC4*
3665 NC2* NO2* NC3* NC1*
3666 NC1* NN1 NO4* NC2*
3667 NN1 NC6 NC2 NC1*
3668 NC2 NN1 NC6 NC5
3669 NC6 NN1 NC2 NC3
3670 NN1 NC6 NC5 NC4
3671 NN1 NC2 NC3 NC4
3672 NC6 NC5 NC4 NC3
3673 NC2 NC3 NC4 NC5
3674 NC3 NC4 NC2 NC7
3675 NC7 NO7 NN7 NC3
3676 NN7 NH71 NH72 NC7
3678 [ NDPP ]
3679 [ atoms ]
3680 AP P 0.760 0
3681 AO1P OM -0.635 0
3682 AO2P OM -0.635 0
3683 AO5* OS -0.360 0
3684 O3P OS -0.260 0
3685 NP P 0.760 0
3686 NO1P OM -0.635 0
3687 NO2P OM -0.635 0
3688 NO5* OS -0.360 0
3689 AC5* CS2 0.000 1
3690 AC4* CS1 0.160 2
3691 AO4* OS -0.360 2
3692 AC1* CS1 0.200 2
3693 AN9 NR5* -0.200 3
3694 AC4 CB 0.200 3
3695 AN3 NR6 -0.360 4
3696 AC2 CR61 0.360 4
3697 AN1 NR6 -0.360 5
3698 AC6 CB 0.360 5
3699 AN6 NT -0.830 6
3700 AH61 H 0.415 6
3701 AH62 H 0.415 6
3702 AC5 CB 0.000 7
3703 AN7 NR5 -0.360 8
3704 AC8 CR51 0.360 8
3705 AC2* CS1 0.150 9
3706 AO2* OS -0.360 9
3707 AP2* P 0.630 9
3708 AO6* OM -0.635 9
3709 AO7* OM -0.635 9
3710 AO8* OA -0.548 9
3711 AH8* HO 0.398 9
3712 AC3* CS1 0.150 10
3713 AO3* OA -0.548 10
3714 AH3* HO 0.398 10
3715 NC5* CS2 0.000 11
3716 NC4* CS1 0.160 12
3717 NO4* OS -0.360 12
3718 NC1* CS1 0.200 12
3719 NN1 NR6* 0.100 13
3720 NC6 CR61 0.300 13
3721 NC2 CR61 0.250 13
3722 NC3 CB 0.000 13
3723 NC4 CR61 0.250 13
3724 NC5 CR61 0.100 13
3725 NC7 C 0.380 14
3726 NO7 O -0.380 14
3727 NN7 NT -0.830 15
3728 NH71 H 0.415 15
3729 NH72 H 0.415 15
3730 NC2* CS1 0.150 16
3731 NO2* OA -0.548 16
3732 NH2* HO 0.398 16
3733 NC3* CS1 0.150 17
3734 NO3* OA -0.548 17
3735 NH3* HO 0.398 17
3736 [ bonds ]
3737 AP AO1P
3738 AP AO2P
3739 AP AO5*
3740 AP O3P
3741 AO5* AC5*
3742 O3P NP
3743 NP NO1P
3744 NP NO2P
3745 NP NO5*
3746 NO5* NC5*
3747 AC5* AC4*
3748 AC4* AO4*
3749 AC4* AC3*
3750 AO4* AC1*
3751 AC1* AN9
3752 AC1* AC2*
3753 AN9 AC4
3754 AN9 AC8
3755 AC4 AN3
3756 AC4 AC5
3757 AN3 AC2
3758 AC2 AN1
3759 AN1 AC6
3760 AC6 AN6
3761 AC6 AC5
3762 AN6 AH61
3763 AN6 AH62
3764 AC5 AN7
3765 AN7 AC8
3766 AC2* AO2*
3767 AC2* AC3*
3768 AO2* AP2*
3769 AP2* AO6*
3770 AP2* AO7*
3771 AP2* AO8*
3772 AO8* AH8*
3773 AC3* AO3*
3774 AO3* AH3*
3775 NC5* NC4*
3776 NC4* NO4*
3777 NC4* NC3*
3778 NO4* NC1*
3779 NC1* NN1
3780 NC1* NC2*
3781 NN1 NC6
3782 NN1 NC2
3783 NC6 NC5
3784 NC2 NC3
3785 NC3 NC4
3786 NC3 NC7
3787 NC4 NC5
3788 NC7 NO7
3789 NC7 NN7
3790 NN7 NH71
3791 NN7 NH72
3792 NC2* NO2*
3793 NC2* NC3*
3794 NO2* NH2*
3795 NC3* NO3*
3796 NO3* NH3*
3797 [ impropers ]
3798 AC4* AO4* AC5* AC3*
3799 AC3* AC2* AO3* AC4*
3800 AC2* AO2* AC3* AC1*
3801 AC1* AN9 AO4* AC2*
3802 AN9 AC8 AC4 AC1*
3803 AC4 AN9 AC8 AN7
3804 AC8 AN9 AC4 AC5
3805 AN9 AC8 AN7 AC5
3806 AN9 AC4 AC5 AN7
3807 AC8 AN7 AC5 AC4
3808 AC4 AN9 AN3 AC5
3809 AC5 AC6 AN7 AC4
3810 AN3 AC4 AC5 AC6
3811 AC4 AC5 AC6 AN1
3812 AC5 AC4 AN3 AC2
3813 AC5 AC6 AN1 AC2
3814 AC4 AN3 AC2 AN1
3815 AN3 AC2 AN1 AC6
3816 AC6 AC5 AN1 AN6
3817 AN6 AH61 AH62 AC6
3818 NC4* NO4* NC5* NC3*
3819 NC3* NC2* NO3* NC4*
3820 NC2* NO2* NC3* NC1*
3821 NC1* NN1 NO4* NC2*
3822 NN1 NC6 NC2 NC1*
3823 NC2 NN1 NC6 NC5
3824 NC6 NN1 NC2 NC3
3825 NN1 NC6 NC5 NC4
3826 NN1 NC2 NC3 NC4
3827 NC6 NC5 NC4 NC3
3828 NC2 NC3 NC4 NC5
3829 NC3 NC4 NC2 NC7
3830 NC7 NO7 NN7 NC3
3831 NN7 NH71 NH72 NC7
3833 [ NH2 ]
3834 [ atoms ]
3835 N NT -0.830 0
3836 H1 H 0.415 0
3837 H2 H 0.415 0
3838 [ bonds ]
3839 -C N
3840 N H1
3841 N H2
3842 [ impropers ]
3843 -C H1 H2 N
3844 -C -O N -CA
3846 [ PDG ]
3847 [ atoms ]
3848 P P 0.630 0
3849 O1P OM -0.635 0
3850 O2P OM -0.635 0
3851 O3P OA -0.548 0
3852 H3P HO 0.398 0
3853 O4P OS -0.360 0
3854 C1 CH2 0.150 0
3855 C2 CH1 0.150 1
3856 O2 OA -0.548 1
3857 H2 HO 0.398 1
3858 C3 C 0.270 2
3859 OT1 OM -0.635 2
3860 OT2 OM -0.635 2
3861 [ bonds ]
3862 P O1P
3863 P O2P
3864 P O3P
3865 P O4P
3866 O3P H3P
3867 O4P C1
3868 C1 C2
3869 C2 O2
3870 C2 C3
3871 O2 H2
3872 C3 OT1
3873 C3 OT2
3874 [ impropers ]
3875 C2 C1 C3 O2
3876 C3 C2 OT2 OT1
3878 [ PFN ]
3879 [ atoms ]
3880 FC9A CB 0.000 0
3881 FC10 CR61 0.000 1
3882 FC10A CB 0.000 2
3883 FC1 CR61 0.000 3
3884 FC2 CR61 0.000 4
3885 FC3 CB 0.000 5
3886 FN3 NT -0.830 6
3887 FH31 H 0.415 6
3888 FH32 H 0.415 6
3889 FC4 CR61 0.000 7
3890 FC4A CB 0.150 8
3891 FN5 NR6* 0.285 8
3892 FH5 H 0.415 8
3893 FC5A CB 0.150 8
3894 FC6 CR61 0.000 9
3895 FC7 CB 0.000 10
3896 FN7 NT -0.830 11
3897 FH71 H 0.415 11
3898 FH72 H 0.415 11
3899 FC8 CR61 0.000 12
3900 FC9 CR61 0.000 13
3901 [ bonds ]
3902 FC9A FC10
3903 FC9A FC5A
3904 FC9A FC9
3905 FC10 FC10A
3906 FC10A FC1
3907 FC10A FC4A
3908 FC1 FC2
3909 FC2 FC3
3910 FC3 FN3
3911 FC3 FC4
3912 FN3 FH31
3913 FN3 FH32
3914 FC4 FC4A
3915 FC4A FN5
3916 FN5 FH5
3917 FN5 FC5A
3918 FC5A FC6
3919 FC6 FC7
3920 FC7 FN7
3921 FC7 FC8
3922 FN7 FH71
3923 FN7 FH72
3924 FC8 FC9
3925 [ impropers ]
3926 FC9A FC10 FC10A FC4A
3927 FC10 FC10A FC4A FN5
3928 FC10A FC4A FN5 FC5A
3929 FC4A FN5 FC5A FC9A
3930 FN5 FC5A FC9A FC10
3931 FC5A FC9A FC10 FC10A
3932 FN5 FC4A FC5A FH5
3933 FC10A FC1 FC10 FC4A
3934 FC4A FC4 FN5 FC10A
3935 FC4A FC10A FC1 FC2
3936 FC10A FC1 FC2 FC3
3937 FC1 FC2 FC3 FC4
3938 FC2 FC3 FC4 FC4A
3939 FC3 FC4 FC4A FC10A
3940 FC4 FC4A FC10A FC1
3941 FC3 FC2 FC4 FN3
3942 FN3 FH31 FH32 FC3
3943 FC5A FN5 FC6 FC9A
3944 FC9A FC10 FC9 FC5A
3945 FC5A FC6 FC7 FC8
3946 FC6 FC7 FC8 FC9
3947 FC7 FC8 FC9 FC9A
3948 FC8 FC9 FC9A FC5A
3949 FC9 FC9A FC5A FC6
3950 FC9A FC5A FC6 FC7
3951 FC7 FC8 FC6 FN7
3952 FN7 FH71 FH72 FC7
3954 [ PHE ]
3955 [ atoms ]
3956 N N -0.280 0
3957 H H 0.280 0
3958 CA CH1 0.000 1
3959 CB CH2 0.000 2
3960 CG CB 0.000 3
3961 CD1 CR6 -0.140 4
3962 HD1 HCR 0.140 4
3963 CD2 CR6 -0.140 5
3964 HD2 HCR 0.140 5
3965 CE1 CR6 -0.140 6
3966 HE1 HCR 0.140 6
3967 CE2 CR6 -0.140 7
3968 HE2 HCR 0.140 7
3969 CZ CR6 -0.140 8
3970 HZ HCR 0.140 8
3971 C C 0.380 9
3972 O O -0.380 9
3973 [ bonds ]
3974 N H
3975 N CA
3976 CA C
3977 C O
3978 -C N
3979 CA CB
3980 CB CG
3981 CG CD1
3982 CG CD2
3983 CD1 HD1
3984 CD1 CE1
3985 CD2 HD2
3986 CD2 CE2
3987 CE1 HE1
3988 CE1 CZ
3989 CE2 HE2
3990 CE2 CZ
3991 CZ HZ
3992 [ impropers ]
3993 N -C CA H
3994 -C -CA N -O
3995 CA N C CB
3996 CG CD1 CD2 CB
3997 CD2 CG CD1 CE1
3998 CD1 CG CD2 CE2
3999 CG CD1 CE1 CZ
4000 CG CD2 CE2 CZ
4001 CD1 CE1 CZ CE2
4002 CD2 CE2 CZ CE1
4003 CD1 HD1 CG CE1
4004 CD2 HD2 CG CE2
4005 CE1 HE1 CD1 CZ
4006 CE2 HE2 CD2 CZ
4007 CZ HZ CE1 CE2
4009 [ PHL ]
4010 [ atoms ]
4011 N N -0.280 0
4012 H H 0.280 0
4013 CA CH1 0.000 1
4014 CB CH2 0.000 2
4015 CG CB 0.000 3
4016 CD1 CR6 -0.140 4
4017 HD1 HCR 0.140 4
4018 CD2 CR6 -0.140 5
4019 HD2 HCR 0.140 5
4020 CE1 CR6 -0.140 6
4021 HE1 HCR 0.140 6
4022 CE2 CR6 -0.140 7
4023 HE2 HCR 0.140 7
4024 CZ CR6 -0.140 8
4025 HZ HCR 0.140 8
4026 CX CH2 0.150 9
4027 OY OA -0.548 9
4028 HY HO 0.398 9
4029 [ bonds ]
4030 N H
4031 N CA
4032 CA CX
4033 CX OY
4034 HY1 OY
4035 -C N
4036 CA CB
4037 CB CG
4038 CG CD1
4039 CG CD2
4040 CD1 HD1
4041 CD1 CE1
4042 CD2 HD2
4043 CD2 CE2
4044 CE1 HE1
4045 CE1 CZ
4046 CE2 HE2
4047 CE2 CZ
4048 CZ HZ
4049 [ impropers ]
4050 N -C CA H
4051 -C -CA N -O
4052 CA N C CB
4053 CG CD1 CD2 CB
4054 CD2 CG CD1 CE1
4055 CD1 CG CD2 CE2
4056 CG CD1 CE1 CZ
4057 CG CD2 CE2 CZ
4058 CD1 CE1 CZ CE2
4059 CD2 CE2 CZ CE1
4060 CD1 HD1 CG CE1
4061 CD2 HD2 CG CE2
4062 CE1 HE1 CD1 CZ
4063 CE2 HE2 CD2 CZ
4064 CZ HZ CE1 CE2
4066 [ PHEU ]
4067 [ atoms ]
4068 N N -0.280 0
4069 H H 0.280 0
4070 CA CH1 0.000 1
4071 CB CH2 0.000 2
4072 CG CB 0.000 3
4073 CD1 CR61 0.000 4
4074 CD2 CR61 0.000 5
4075 CE1 CR61 0.000 6
4076 CE2 CR61 0.000 7
4077 CZ CR61 0.000 8
4078 C C 0.380 9
4079 O O -0.380 9
4080 [ bonds ]
4081 N H
4082 N CA
4083 CA C
4084 C O
4085 -C N
4086 CA CB
4087 CB CG
4088 CG CD1
4089 CG CD2
4090 CD1 CE1
4091 CD2 CE2
4092 CE1 CZ
4093 CE2 CZ
4094 [ impropers ]
4095 N -C CA H
4096 -C -CA N -O
4097 CA N C CB
4098 CG CD1 CD2 CB
4099 CD2 CG CD1 CE1
4100 CD1 CG CD2 CE2
4101 CG CD1 CE1 CZ
4102 CG CD2 CE2 CZ
4103 CD1 CE1 CZ CE2
4104 CD2 CE2 CZ CE1
4106 [ PMB ]
4107 [ atoms ]
4108 PC8 CH3 0.000 0
4109 PC5 CB 0.000 1
4110 PC4 CR61 0.000 2
4111 PC6 CR61 0.000 3
4112 PC3 CR61 0.000 4
4113 PC7 CR61 0.000 5
4114 PC2 CB 0.000 6
4115 PC1 CH2 0.000 7
4116 PO OM -0.600 7
4117 PHC1 H -0.200 7
4118 PHC2 H -0.200 7
4119 [ bonds ]
4120 PC8 PC5
4121 PC5 PC4
4122 PC5 PC6
4123 PC4 PC3
4124 PC6 PC7
4125 PC3 PC2
4126 PC7 PC2
4127 PC2 PC1
4128 PC1 PO
4129 PC1 PHC1
4130 PC1 PHC2
4131 [ impropers ]
4132 PC5 PC4 PC6 PC8
4133 PC6 PC5 PC4 PC3
4134 PC4 PC5 PC6 PC7
4135 PC5 PC4 PC3 PC2
4136 PC5 PC6 PC7 PC2
4137 PC4 PC3 PC2 PC7
4138 PC6 PC7 PC2 PC3
4139 PC2 PC3 PC7 PC1
4141 [ PMBH ]
4142 [ atoms ]
4143 PC8 CH3 0.000 0
4144 PC5 CB 0.000 1
4145 PC4 CR61 0.000 2
4146 PC6 CR61 0.000 3
4147 PC3 CR61 0.000 4
4148 PC7 CR61 0.000 5
4149 PC2 CB 0.000 6
4150 PC1 CH2 -0.050 7
4151 PO OA -0.548 7
4152 PH HO 0.398 7
4153 PHC1 H 0.100 7
4154 PHC2 H 0.100 7
4155 [ bonds ]
4156 PC8 PC5
4157 PC5 PC4
4158 PC5 PC6
4159 PC4 PC3
4160 PC6 PC7
4161 PC3 PC2
4162 PC7 PC2
4163 PC2 PC1
4164 PC1 PO
4165 PO PH
4166 PC1 PHC1
4167 PC1 PHC2
4168 [ impropers ]
4169 PC5 PC4 PC6 PC8
4170 PC6 PC5 PC4 PC3
4171 PC4 PC5 PC6 PC7
4172 PC5 PC4 PC3 PC2
4173 PC5 PC6 PC7 PC2
4174 PC4 PC3 PC2 PC7
4175 PC6 PC7 PC2 PC3
4176 PC2 PC3 PC7 PC1
4178 [ PRO ]
4179 [ atoms ]
4180 N N 0.000 0
4181 CA CH1 0.000 1
4182 CB CH2 0.000 2
4183 CG CH2 0.000 3
4184 CD CH2 0.000 4
4185 C C 0.380 5
4186 O O -0.380 5
4187 [ bonds ]
4188 N CA
4189 CA C
4190 C O
4191 -C N
4192 CA CB
4193 CB CG
4194 CG CD
4195 CD N
4196 [ impropers ]
4197 -C -CA N -O
4198 CA N C CB
4199 N -C CA CD
4201 [ RTOL ]
4202 [ atoms ]
4203 C18 CH3 0.000 0
4204 C17 CH3 0.000 1
4205 C1 CB 0.000 2
4206 C2 CH2 0.000 3
4207 C3 CH2 0.000 4
4208 C4 CH2 0.000 5
4209 C5 CB 0.000 6
4210 C16 CH3 0.000 7
4211 C6 CB 0.000 8
4212 C7 CR61 0.000 9
4213 C8 CR61 0.000 10
4214 C9 CB 0.000 11
4215 C19 CH3 0.000 12
4216 C10 CR61 0.000 13
4217 C11 CR61 0.000 14
4218 C12 CR61 0.000 15
4219 C13 CB 0.000 16
4220 C20 CH3 0.000 17
4221 C14 CR61 0.000 18
4222 C15 CH2 0.150 19
4223 O21 OA -0.548 19
4224 H21 HO 0.398 19
4225 [ bonds ]
4226 C18 C1
4227 C17 C1
4228 C1 C2
4229 C1 C6
4230 C2 C3
4231 C3 C4
4232 C4 C5
4233 C5 C16
4234 C5 C6
4235 C6 C7
4236 C7 C8
4237 C8 C9
4238 C9 C19
4239 C9 C10
4240 C10 C11
4241 C11 C12
4242 C12 C13
4243 C13 C20
4244 C13 C14
4245 C14 C15
4246 C15 O21
4247 O21 H21
4248 [ impropers ]
4249 C5 C4 C6 C16
4250 C6 C1 C7 C5
4251 C9 C8 C10 C19
4252 C13 C12 C14 C20
4254 [ SAR ]
4255 [ atoms ]
4256 N N 0.000 0
4257 CN CH3 0.000 1
4258 CA CH2 0.000 2
4259 C C 0.380 3
4260 O O -0.380 3
4261 [ bonds ]
4262 N CN
4263 N CA
4264 CA C
4265 C O
4266 -C N
4267 [ impropers ]
4268 N -C CA CN
4269 -C -CA N -O
4271 [ SER ]
4272 [ atoms ]
4273 N N -0.280 0
4274 H H 0.280 0
4275 CA CH1 0.000 1
4276 CB CH2 0.150 2
4277 OG OA -0.548 2
4278 HG HO 0.398 2
4279 C C 0.380 3
4280 O O -0.380 3
4281 [ bonds ]
4282 N H
4283 N CA
4284 CA C
4285 C O
4286 -C N
4287 CA CB
4288 CB OG
4289 OG HG
4290 [ impropers ]
4291 N -C CA H
4292 -C -CA N -O
4293 CA N C CB
4295 [ SO4 ]
4296 [ atoms ]
4297 S S 0.540 0
4298 O1 OM -0.635 0
4299 O2 OM -0.635 0
4300 O3 OM -0.635 0
4301 O4 OM -0.635 0
4302 [ bonds ]
4303 S O1
4304 S O2
4305 S O3
4306 S O4
4308 [ TEMP ]
4309 [ atoms ]
4310 O1 O -0.200 0
4311 N1 NR5* -0.036 0
4312 C1 CB 0.118 0
4313 C4 CB 0.118 0
4314 CA CB 0.000 1
4315 C3 CR51 0.000 2
4316 C6 CH3 0.000 3
4317 C7 CH3 0.000 4
4318 C8 CH3 0.000 5
4319 C9 CH3 0.000 6
4320 C5 C 0.380 7
4321 O5 O -0.380 7
4322 [ bonds ]
4323 O1 N1
4324 N1 C1
4325 N1 C4
4326 C1 CA
4327 C1 C6
4328 C1 C7
4329 C4 C3
4330 C4 C8
4331 C4 C9
4332 CA C3
4333 CA C5
4334 C5 O5
4335 -C5 O1
4336 [ impropers ]
4337 N1 C1 C4 O1
4338 N1 C1 CA C3
4339 C1 CA C3 C4
4340 CA C3 C4 N1
4341 C3 C4 N1 C1
4342 C4 N1 C1 CA
4343 CA C1 C3 C5
4344 -C5 -CA O1 -O5
4346 [ TFE ]
4347 [ atoms ]
4348 C C 0.590 0
4349 F1 F -0.200 0
4350 F2 F -0.200 0
4351 F3 F -0.200 0
4352 CH2 CH2 0.260 1
4353 OA OA -0.550 2
4354 OH HO 0.300 2
4355 [ bonds ]
4356 C F1
4357 C F2
4358 C F3
4359 C CH2
4360 CH2 OA
4361 OA OH
4363 [ THF ]
4364 [ atoms ]
4365 N1 NR6 -0.360 0
4366 C2 CB 0.360 0
4367 NA2 NT -0.830 1
4368 HA21 H 0.415 1
4369 HA22 H 0.415 1
4370 N3 NR6* -0.280 2
4371 HA3 H 0.280 2
4372 C4 CB 0.380 3
4373 OA4 O -0.380 3
4374 C4A CB 0.000 4
4375 N5 NR6* -0.280 5
4376 HA5 H 0.280 5
4377 C6 CS1 0.000 6
4378 C7 CS2 0.000 7
4379 N8 NR6* -0.280 8
4380 HA8 H 0.280 8
4381 C8A CB 0.000 9
4382 C9 CH2 0.000 10
4383 N10 NR6* -0.280 11
4384 H10 H 0.280 11
4385 C14 CB 0.000 12
4386 C13 CR61 0.000 13
4387 C15 CR61 0.000 14
4388 C12 CR61 0.000 15
4389 C16 CR61 0.000 16
4390 C11 CB 0.000 17
4391 C C 0.380 18
4392 O O -0.380 18
4393 N N -0.280 19
4394 H H 0.280 19
4395 CA CH1 0.000 20
4396 CB CH2 0.000 21
4397 CG CH2 0.000 22
4398 CD C 0.270 23
4399 OE1 OM -0.635 23
4400 OE2 OM -0.635 23
4401 CT C 0.270 24
4402 O1 OM -0.635 24
4403 O2 OM -0.635 24
4404 [ bonds ]
4405 N1 C2
4406 N1 C8A
4407 C2 NA2
4408 C2 N3
4409 NA2 HA21
4410 NA2 HA22
4411 N3 HA3
4412 N3 C4
4413 C4 OA4
4414 C4 C4A
4415 C4A N5
4416 C4A C8A
4417 N5 HA5
4418 N5 C6
4419 C6 C7
4420 C6 C9
4421 C7 N8
4422 N8 HA8
4423 N8 C8A
4424 C9 N10
4425 N10 H10
4426 N10 C14
4427 C14 C13
4428 C14 C15
4429 C13 C12
4430 C15 C16
4431 C12 C11
4432 C16 C11
4433 C11 C
4434 C O
4435 C N
4436 N H
4437 N CA
4438 CA CB
4439 CA CT
4440 CB CG
4441 CG CD
4442 CD OE1
4443 CD OE2
4444 CT O1
4445 CT O2
4446 [ impropers ]
4447 C2 N1 N3 NA2
4448 NA2 HA21 HA22 C2
4449 N3 C2 C4 HA3
4450 C4 N3 C4A OA4
4451 N1 C2 N3 C4
4452 C2 N3 C4 C4A
4453 N3 C4 C4A C8A
4454 C4 C4A C8A N1
4455 C4A C8A N1 C2
4456 C8A N1 C2 N3
4457 C4A C4 N5 C8A
4458 C8A N1 N8 C4A
4459 C4A N5 C6 C7
4460 N5 C6 C7 N8
4461 C6 C7 N8 C8A
4462 C7 N8 C8A C4A
4463 N8 C8A C4A N5
4464 C8A C4A N5 C6
4465 N5 C4A C6 HA5
4466 N8 C7 C8A HA8
4467 C6 N5 C7 C9
4468 N10 C9 C14 H10
4469 C14 C13 C15 N10
4470 C14 C13 C12 C11
4471 C14 C15 C16 C11
4472 C13 C14 C15 C16
4473 C15 C14 C13 C12
4474 C13 C12 C11 C16
4475 C15 C16 C11 C12
4476 C11 C12 C16 C
4477 C C11 N O
4478 N C CA H
4479 CA N CT CB
4480 CD OE1 OE2 CG
4481 CT CA O2 O1
4483 [ THR ]
4484 [ atoms ]
4485 N N -0.280 0
4486 H H 0.280 0
4487 CA CH1 0.000 1
4488 CB CH1 0.150 2
4489 OG1 OA -0.548 2
4490 HG1 HO 0.398 2
4491 CG2 CH3 0.000 3
4492 C C 0.380 4
4493 O O -0.380 4
4494 [ bonds ]
4495 N H
4496 N CA
4497 CA C
4498 C O
4499 -C N
4500 CA CB
4501 CB OG1
4502 CB CG2
4503 OG1 HG1
4504 [ impropers ]
4505 N -C CA H
4506 -C -CA N -O
4507 CA N C CB
4508 CB OG1 CG2 CA
4510 [ TMP ]
4511 [ atoms ]
4512 N1 NR6 -0.360 0
4513 C2 CB 0.360 0
4514 NA2 NT -0.830 1
4515 HA21 H 0.415 1
4516 HA22 H 0.415 1
4517 N3 NR6 -0.360 2
4518 C4 CB 0.360 2
4519 NA4 NT -0.830 3
4520 HA41 H 0.415 3
4521 HA42 H 0.415 3
4522 C5 CB 0.000 4
4523 C6 CR61 0.000 5
4524 C7 CH2 0.000 6
4525 C11 CB 0.000 7
4526 C12 CR61 0.000 8
4527 C16 CR61 0.000 9
4528 C13 CB 0.180 10
4529 O13 OS -0.360 10
4530 CM13 CH3 0.180 10
4531 C15 CB 0.180 11
4532 O15 OS -0.360 11
4533 CM15 CH3 0.180 11
4534 C14 CB 0.180 12
4535 O14 OS -0.360 12
4536 CM14 CH3 0.180 12
4537 [ bonds ]
4538 N1 C2
4539 N1 C6
4540 C2 NA2
4541 C2 N3
4542 NA2 HA21
4543 NA2 HA22
4544 N3 C4
4545 C4 NA4
4546 C4 C5
4547 NA4 HA41
4548 NA4 HA42
4549 C5 C6
4550 C5 C7
4551 C7 C11
4552 C11 C12
4553 C11 C16
4554 C12 C13
4555 C16 C15
4556 C13 O13
4557 C13 C14
4558 O13 CM13
4559 C15 O15
4560 C15 C14
4561 O15 CM15
4562 C14 O14
4563 O14 CM14
4564 [ impropers ]
4565 C2 N1 N3 NA2
4566 NA2 HA21 HA22 C2
4567 C4 N3 C5 NA4
4568 NA4 HA41 HA42 C4
4569 N1 C2 N3 C4
4570 C2 N3 C4 C5
4571 N3 C4 C5 C6
4572 C4 C5 C6 N1
4573 C5 C6 N1 C2
4574 C6 N1 C2 N3
4575 C5 C4 C6 C7
4576 C11 C12 C16 C7
4577 C11 C12 C13 C14
4578 C11 C16 C15 C14
4579 C12 C13 C14 C15
4580 C12 C11 C16 C15
4581 C16 C15 C14 C13
4582 C16 C11 C12 C13
4583 C13 C12 O13 C14
4584 C15 C16 O15 C14
4585 C14 C13 O14 C15
4587 [ TMPH ]
4588 [ atoms ]
4589 N1 NR6* -0.280 0
4590 HA1 H 0.280 0
4591 C2 CB 0.000 1
4592 NA2 NT -0.830 2
4593 HA21 H 0.415 2
4594 HA22 H 0.415 2
4595 N3 NR6 -0.360 3
4596 C4 CB 0.360 3
4597 NA4 NT -0.830 4
4598 HA41 H 0.415 4
4599 HA42 H 0.415 4
4600 C5 CB 0.000 5
4601 C6 CR61 0.000 6
4602 C7 CH2 0.000 7
4603 C11 CB 0.000 8
4604 C12 CR61 0.000 9
4605 C16 CR61 0.000 10
4606 C13 CB 0.180 11
4607 O13 OS -0.360 11
4608 CM13 CH3 0.180 11
4609 C15 CB 0.180 12
4610 O15 OS -0.360 12
4611 CM15 CH3 0.180 12
4612 C14 CB 0.180 13
4613 O14 OS -0.360 13
4614 CM14 CH3 0.180 13
4615 [ bonds ]
4616 N1 HA1
4617 N1 C2
4618 N1 C6
4619 C2 NA2
4620 C2 N3
4621 NA2 HA21
4622 NA2 HA22
4623 N3 C4
4624 C4 NA4
4625 C4 C5
4626 NA4 HA41
4627 NA4 HA42
4628 C5 C6
4629 C5 C7
4630 C7 C11
4631 C11 C12
4632 C11 C16
4633 C12 C13
4634 C16 C15
4635 C13 O13
4636 C13 C14
4637 O13 CM13
4638 C15 O15
4639 C15 C14
4640 O15 CM15
4641 C14 O14
4642 O14 CM14
4643 [ impropers ]
4644 N1 C2 C6 HA1
4645 C2 N1 N3 NA2
4646 NA2 HA21 HA22 C2
4647 C4 N3 C5 NA4
4648 NA4 HA41 HA42 C4
4649 N1 C2 N3 C4
4650 C2 N3 C4 C5
4651 N3 C4 C5 C6
4652 C4 C5 C6 N1
4653 C5 C6 N1 C2
4654 C6 N1 C2 N3
4655 C5 C4 C6 C7
4656 C11 C12 C16 C7
4657 C11 C12 C13 C14
4658 C11 C16 C15 C14
4659 C12 C13 C14 C15
4660 C12 C11 C16 C15
4661 C16 C15 C14 C13
4662 C16 C11 C12 C13
4663 C13 C12 O13 C14
4664 C15 C16 O15 C14
4665 C14 C13 O14 C15
4667 [ TMPHP ]
4668 [ atoms ]
4669 N1 NR6* -0.360 0
4670 HA1 H 0.360 0
4671 C2 CB 0.600 1
4672 NA2 NT -0.730 1
4673 HA21 H 0.415 1
4674 HA22 H 0.415 1
4675 N3 NR6 -0.360 2
4676 C4 CB 0.360 2
4677 NA4 NT -0.830 3
4678 HA41 H 0.415 3
4679 HA42 H 0.415 3
4680 C5 CB 0.100 4
4681 C6 CR61 0.200 4
4682 C7 CH2 0.000 5
4683 C11 CB 0.000 6
4684 C12 CR61 0.000 7
4685 C16 CR61 0.000 8
4686 C13 CB 0.180 9
4687 O13 OS -0.360 9
4688 CM13 CH3 0.180 9
4689 C15 CB 0.180 10
4690 O15 OS -0.360 10
4691 CM15 CH3 0.180 10
4692 C14 CB 0.180 11
4693 O14 OS -0.360 11
4694 CM14 CH3 0.180 11
4695 [ bonds ]
4696 N1 HA1
4697 N1 C2
4698 N1 C6
4699 C2 NA2
4700 C2 N3
4701 NA2 HA21
4702 NA2 HA22
4703 N3 C4
4704 C4 NA4
4705 C4 C5
4706 NA4 HA41
4707 NA4 HA42
4708 C5 C6
4709 C5 C7
4710 C7 C11
4711 C11 C12
4712 C11 C16
4713 C12 C13
4714 C16 C15
4715 C13 O13
4716 C13 C14
4717 O13 CM13
4718 C15 O15
4719 C15 C14
4720 O15 CM15
4721 C14 O14
4722 O14 CM14
4723 [ impropers ]
4724 N1 C2 C6 HA1
4725 C2 N1 N3 NA2
4726 NA2 HA21 HA22 C2
4727 C4 N3 C5 NA4
4728 NA4 HA41 HA42 C4
4729 N1 C2 N3 C4
4730 C2 N3 C4 C5
4731 N3 C4 C5 C6
4732 C4 C5 C6 N1
4733 C5 C6 N1 C2
4734 C6 N1 C2 N3
4735 C5 C4 C6 C7
4736 C11 C12 C16 C7
4737 C11 C12 C13 C14
4738 C11 C16 C15 C14
4739 C12 C13 C14 C15
4740 C12 C11 C16 C15
4741 C16 C15 C14 C13
4742 C16 C11 C12 C13
4743 C13 C12 O13 C14
4744 C15 C16 O15 C14
4745 C14 C13 O14 C15
4747 [ TN2 ]
4748 [ atoms ]
4749 N N -0.280 0
4750 H H 0.280 0
4751 CA CH1 0.000 1
4752 CB CH2 0.000 2
4753 CG CB 0.000 3
4754 CD2 CR6 -0.140 4
4755 HD2 HCR 0.140 4
4756 CD1 CR6 -0.450 5
4757 HD1 HCR 0.280 5
4758 CE1 CR6 -0.110 5
4759 NE1 N 0.880 5
4760 OE2 O -0.600 5
4761 OE3 O -0.600 5
4762 CZ CB 0.700 5
4763 OH OA -0.760 5
4764 CE2 CR6 -0.490 5
4765 HE2 HCR 0.150 5
4766 C C 0.380 6
4767 O O -0.380 6
4768 [ bonds ]
4769 N H
4770 N CA
4771 CA C
4772 C O
4773 -C N
4774 CA CB
4775 CB CG
4776 CG CD1
4777 CG CD2
4778 CD1 HD1
4779 CD1 CE1
4780 CD2 HD2
4781 CD2 CE2
4782 CE1 NE1
4783 NE1 OE2
4784 NE1 OE3
4785 CE1 CZ
4786 CE2 HE2
4787 CE2 CZ
4788 CZ OH
4789 [ impropers ]
4790 N -C CA H
4791 -C -CA N -O
4792 CA N C CB
4793 CG CD1 CD2 CB
4794 CD2 CG CD1 CE1
4795 CD1 CG CD2 CE2
4796 CG CD1 CE1 CZ
4797 CG CD2 CE2 CZ
4798 CD1 CE1 CZ CE2
4799 CD2 CE2 CZ CE1
4800 CZ CE1 CE2 OH
4801 CD1 HD1 CG CE1
4802 CD2 HD2 CG CE2
4803 CE2 HE2 CD2 CZ
4804 CE1 NE1 CD1 CZ
4805 CZ CE1 NE1 OE2
4806 CD1 CE1 NE2 OE3
4808 [ TRP ]
4809 [ atoms ]
4810 N N -0.280 0
4811 H H 0.280 0
4812 CA CH1 0.000 1
4813 CB CH2 0.000 2
4814 CG CB -0.140 3
4815 CD1 CR5 -0.140 3
4816 HD1 HCR 0.140 3
4817 CD2 CB 0.000 3
4818 NE1 NR5* -0.050 3
4819 HE1 H 0.190 3
4820 CE2 CB 0.000 4
4821 CE3 CR6 -0.140 5
4822 HE3 HCR 0.140 5
4823 CZ2 CR6 -0.140 6
4824 HZ2 HCR 0.140 6
4825 CZ3 CR6 -0.140 7
4826 HZ3 HCR 0.140 7
4827 CH2 CR6 -0.140 8
4828 HH2 HCR 0.140 8
4829 C C 0.380 9
4830 O O -0.380 9
4831 [ bonds ]
4832 N H
4833 N CA
4834 CA C
4835 C O
4836 -C N
4837 CA CB
4838 CB CG
4839 CG CD1
4840 CG CD2
4841 CD1 HD1
4842 CD1 NE1
4843 CD2 CE2
4844 CD2 CE3
4845 NE1 HE1
4846 NE1 CE2
4847 CE2 CZ2
4848 CE3 HE3
4849 CE3 CZ3
4850 CZ2 HZ2
4851 CZ2 CH2
4852 CZ3 HZ3
4853 CZ3 CH2
4854 CH2 HH2
4855 [ impropers ]
4856 N -C CA H
4857 -C -CA N -O
4858 CA N C CB
4859 CG CD1 CD2 CB
4860 CD2 CG CD1 NE1
4861 CD1 CG CD2 CE2
4862 CG CD1 NE1 CE2
4863 CG CD2 CE2 NE1
4864 CD1 NE1 CE2 CD2
4865 NE1 CD1 CE2 HE1
4866 CD2 CE2 CE3 CG
4867 CE2 CD2 CZ2 NE1
4868 CE3 CD2 CE2 CZ2
4869 CD2 CE2 CZ2 CH2
4870 CE2 CD2 CE3 CZ3
4871 CE2 CZ2 CH2 CZ3
4872 CD2 CE3 CZ3 CH2
4873 CE3 CZ3 CH2 CZ2
4874 CD1 HD1 NE1 CG
4875 CE3 HE3 CD2 CZ3
4876 CZ3 HZ3 CE3 CH2
4877 CZ2 HZ2 CE2 CH2
4878 CH2 HH2 CZ2 CZ3
4880 [ TRPU ]
4881 [ atoms ]
4882 N N -0.280 0
4883 H H 0.280 0
4884 CA CH1 0.000 1
4885 CB CH2 0.000 2
4886 CG CB -0.140 3
4887 CD1 CR51 0.000 3
4888 CD2 CB 0.000 3
4889 NE1 NR5* -0.050 3
4890 HE1 H 0.190 3
4891 CE2 CB 0.000 4
4892 CE3 CR61 0.000 5
4893 CZ2 CR61 0.000 6
4894 CZ3 CR61 0.000 7
4895 CH2 CR61 0.000 8
4896 C C 0.380 9
4897 O O -0.380 9
4898 [ bonds ]
4899 N H
4900 N CA
4901 CA C
4902 C O
4903 -C N
4904 CA CB
4905 CB CG
4906 CG CD1
4907 CG CD2
4908 CD1 NE1
4909 CD2 CE2
4910 CD2 CE3
4911 NE1 HE1
4912 NE1 CE2
4913 CE2 CZ2
4914 CE3 CZ3
4915 CZ2 CH2
4916 CZ3 CH2
4917 [ impropers ]
4918 N -C CA H
4919 -C -CA N -O
4920 CA N C CB
4921 CG CD1 CD2 CB
4922 CD2 CG CD1 NE1
4923 CD1 CG CD2 CE2
4924 CG CD1 NE1 CE2
4925 CG CD2 CE2 NE1
4926 CD1 NE1 CE2 CD2
4927 NE1 CD1 CE2 HE1
4928 CD2 CE2 CE3 CG
4929 CE2 CD2 CZ2 NE1
4930 CE3 CD2 CE2 CZ2
4931 CD2 CE2 CZ2 CH2
4932 CE2 CD2 CE3 CZ3
4933 CE2 CZ2 CH2 CZ3
4934 CD2 CE3 CZ3 CH2
4935 CE3 CZ3 CH2 CZ2
4937 [ TYR ]
4938 [ atoms ]
4939 N N -0.280 0
4940 H H 0.280 0
4941 CA CH1 0.000 1
4942 CB CH2 0.000 2
4943 CG CB 0.000 3
4944 CD1 CR6 -0.140 4
4945 HD1 HCR 0.140 4
4946 CD2 CR6 -0.140 5
4947 HD2 HCR 0.140 5
4948 CE1 CR6 -0.140 6
4949 HE1 HCR 0.140 6
4950 CE2 CR6 -0.140 7
4951 HE2 HCR 0.140 7
4952 CZ CB 0.150 8
4953 OH OA -0.548 8
4954 HH HO 0.398 8
4955 C C 0.380 9
4956 O O -0.380 9
4957 [ bonds ]
4958 N H
4959 N CA
4960 CA C
4961 C O
4962 -C N
4963 CA CB
4964 CB CG
4965 CG CD1
4966 CG CD2
4967 CD1 HD1
4968 CD1 CE1
4969 CD2 HD2
4970 CD2 CE2
4971 CE1 HE1
4972 CE1 CZ
4973 CE2 HE2
4974 CE2 CZ
4975 CZ OH
4976 OH HH
4977 [ impropers ]
4978 N -C CA H
4979 -C -CA N -O
4980 CA N C CB
4981 CG CD1 CD2 CB
4982 CD2 CG CD1 CE1
4983 CD1 CG CD2 CE2
4984 CG CD1 CE1 CZ
4985 CG CD2 CE2 CZ
4986 CD1 CE1 CZ CE2
4987 CD2 CE2 CZ CE1
4988 CZ CE1 CE2 OH
4989 CD1 HD1 CG CE1
4990 CD2 HD2 CG CE2
4991 CE1 HE1 CD1 CZ
4992 CE2 HE2 CD2 CZ
4994 [ TYRU ]
4995 [ atoms ]
4996 N N -0.280 0
4997 H H 0.280 0
4998 CA CH1 0.000 1
4999 CB CH2 0.000 2
5000 CG CB 0.000 3
5001 CD1 CR61 0.000 4
5002 CD2 CR61 0.000 5
5003 CE1 CR61 0.000 6
5004 CE2 CR61 0.000 7
5005 CZ CB 0.150 8
5006 OH OA -0.548 8
5007 HH HO 0.398 8
5008 C C 0.380 9
5009 O O -0.380 9
5010 [ bonds ]
5011 N H
5012 N CA
5013 CA C
5014 C O
5015 -C N
5016 CA CB
5017 CB CG
5018 CG CD1
5019 CG CD2
5020 CD1 CE1
5021 CD2 CE2
5022 CE1 CZ
5023 CE2 CZ
5024 CZ OH
5025 OH HH
5026 [ impropers ]
5027 N -C CA H
5028 -C -CA N -O
5029 CA N C CB
5030 CG CD1 CD2 CB
5031 CD2 CG CD1 CE1
5032 CD1 CG CD2 CE2
5033 CG CD1 CE1 CZ
5034 CG CD2 CE2 CZ
5035 CD1 CE1 CZ CE2
5036 CD2 CE2 CZ CE1
5037 CZ CE1 CE2 OH
5039 [ URA ]
5040 [ atoms ]
5041 P P 0.990 0
5042 O1P OM -0.635 0
5043 O2P OM -0.635 0
5044 O5* OS -0.360 0
5045 C5* CS2 0.000 1
5046 C4* CS1 0.160 2
5047 O4* OS -0.360 2
5048 C1* CS1 0.200 2
5049 N1 NR6* -0.200 3
5050 C6 CR61 0.200 3
5051 C2 CB 0.380 4
5052 O2 O -0.380 4
5053 N3 NR6* -0.280 5
5054 H3 H 0.280 5
5055 C4 CB 0.380 6
5056 O4 O -0.380 6
5057 C5 CR61 0.000 7
5058 C2* CS1 0.150 8
5059 O2* OA -0.548 8
5060 H2* HO 0.398 8
5061 C3* CS1 0.000 9
5062 O3* OS -0.360 10
5063 [ bonds ]
5064 P O1P
5065 P O2P
5066 P O5*
5067 O5* C5*
5068 C5* C4*
5069 C4* O4*
5070 C4* C3*
5071 O4* C1*
5072 C1* N1
5073 C1* O2*
5074 N1 C6
5075 N1 C2
5076 C6 C5
5077 C2 O2
5078 C2 N3
5079 N3 H3
5080 N3 C4
5081 C4 O4
5082 C4 C5
5083 C2* O2*
5084 C2* C3*
5085 O2* H2*
5086 C3* O3*
5087 -O3* P
5088 [ impropers ]
5089 C4* O4* C5* C3*
5090 C3* C2* O3* C4*
5091 C1* N1 O4* C2*
5092 N1 C6 C2 C1*
5093 C2 N1 C6 C5
5094 C6 N1 C2 N3
5095 N1 C6 C5 C4
5096 N1 C2 N3 C4
5097 C6 C5 C4 N3
5098 C2 N3 C4 C5
5099 C2 N3 N1 O2
5100 N3 C4 C2 H3
5101 C4 C5 N3 O4
5102 C2* O2* C3* C1*
5104 [ VAL ]
5105 [ atoms ]
5106 N N -0.280 0
5107 H H 0.280 0
5108 CA CH1 0.000 1
5109 CB CH1 0.000 2
5110 CG1 CH3 0.000 3
5111 CG2 CH3 0.000 4
5112 C C 0.380 5
5113 O O -0.380 5
5114 [ bonds ]
5115 N H
5116 N CA
5117 CA C
5118 C O
5119 -C N
5120 CA CB
5121 CB CG1
5122 CB CG2
5123 [ impropers ]
5124 N -C CA H
5125 -C -CA N -O
5126 CA N C CB
5127 CB CG2 CG1 CA
5129 [ ZN ]
5130 [ atoms ]
5131 ZN ZN 2.000 0