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comparison CADDSuite-1.0.1/data/OpenBabel/resdata.txt @ 9:2cff9609f2c7

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1 ##############################################################################
2 # #
3 # Open Babel file: resdata.txt #
4 # #
5 # Copyright (c) 1998-2001 by OpenEye Scientific Software, Inc. #
6 # Some portions Copyright (c) 2001-2003 by Geoffrey R. Hutchison #
7 # Part of the Open Babel package, under the GNU General Public License (GPL)#
8 # #
9 # Residue records are specified as follows: (used by data.cpp:OBResidueData)#
10 # RES <name> #
11 # ATOM Name Type Hybridization (hydrogens are implicit) #
12 # BOND Name1 Name2 BondOrder (where Name1, Name2 are ATOM records) #
13 # END #
14 # #
15 ##############################################################################
16
17 RES ALA
18 ATOM CA C3 3
19 ATOM N Nam 2
20 ATOM CB C3 3
21 ATOM C Cac 2
22 ATOM O O2 2
23 BOND CA N 1
24 BOND CA CB 1
25 BOND CA C 1
26 BOND C O 2
27 BOND N H 1
28 BOND N HN 1
29 BOND HA CA 1
30 BOND 1HB CB 1
31 BOND 2HB CB 1
32 BOND 3HB CB 1
33 END
34
35 RES ARG
36 ATOM CA C3 3
37 ATOM N Nam 2
38 ATOM CB C3 3
39 ATOM C Cac 2
40 ATOM O O2 2
41 ATOM CG C3 3
42 ATOM CD C3 3
43 ATOM NE Ng+ 2
44 ATOM CZ C+ 2
45 ATOM NH2 Ng+ 2
46 ATOM NH1 Ng+ 2
47 BOND CA N 1
48 BOND CA CB 1
49 BOND CA C 1
50 BOND C O 2
51 BOND CB CG 1
52 BOND CG CD 1
53 BOND CD NE 1
54 BOND NE CZ 1
55 BOND CZ NH2 2
56 BOND CZ NH1 1
57 BOND N H 1
58 BOND HN N 1
59 BOND NH1 1HH1 1
60 BOND NH1 2HH1 1
61 BOND NE HE 1
62 BOND NH2 1HH2 1
63 BOND NH2 2HH2 1
64 BOND NH1 HH1 1
65 BOND NH2 HH2 1
66 BOND HA CA 1
67 BOND 1HB CB 1
68 BOND 2HB CB 1
69 BOND 1HD CD 1
70 BOND 2HD CD 1
71 BOND 1HG CG 1
72 BOND 2HG CG 1
73 END
74
75 RES ARZ
76 ATOM CA C3 3
77 ATOM N Nam 2
78 ATOM CB C3 3
79 ATOM C Cac 2
80 ATOM O O2 2
81 ATOM CG C3 3
82 ATOM CD C3 3
83 ATOM NE Ng+ 2
84 ATOM CZ C+ 2
85 ATOM NH2 Ng+ 2
86 ATOM NH1 Ng+ 2
87 BOND CA N 1
88 BOND CA CB 1
89 BOND CA C 1
90 BOND C O 2
91 BOND CB CG 1
92 BOND CG CD 1
93 BOND CD NE 1
94 BOND NE CZ 1
95 BOND CZ NH2 1
96 BOND CZ NH1 2
97 BOND N H 1
98 BOND N HN 1
99 BOND NH1 HH1 1
100 BOND NE HE 1
101 BOND NH2 1HH2 1
102 BOND NH2 2HH2 1
103 END
104
105 RES ASN
106 ATOM CA C3 3
107 ATOM N Nam 2
108 ATOM CB C3 3
109 ATOM C Cac 2
110 ATOM O O2 2
111 ATOM CG C3 3
112 ATOM ND2 Nam 2
113 ATOM OD1 O2 2
114 BOND CA N 1
115 BOND CA CB 1
116 BOND CA C 1
117 BOND C O 2
118 BOND CB CG 1
119 BOND CG ND2 1
120 BOND CG OD1 2
121 BOND N H 1
122 BOND N HN 1
123 BOND HA CA 1
124 BOND 1HB CB 1
125 BOND 2HB CB 1
126 BOND ND2 1HD2 1
127 BOND ND2 2HD2 1
128 BOND ND2 HD2 1
129 END
130
131 RES ASP
132 ATOM CA C3 3
133 ATOM N Nam 2
134 ATOM CB C3 3
135 ATOM C Cac 2
136 ATOM O O2 2
137 ATOM CG C2 2
138 ATOM OD2 O2 2
139 ATOM OD1 O3 3
140 BOND CA N 1
141 BOND CA CB 1
142 BOND CA C 1
143 BOND C O 2
144 BOND CB CG 1
145 BOND CG OD2 2
146 BOND CG OD1 1
147 BOND N H 1
148 BOND N HN 1
149 BOND HA CA 1
150 BOND 1HB CB 1
151 BOND 2HB CB 1
152 END
153
154 RES ASH
155 ATOM CA C3 3
156 ATOM N Nam 2
157 ATOM CB C3 3
158 ATOM C Cac 2
159 ATOM O O2 2
160 ATOM CG C2 2
161 ATOM OD2 O3 3
162 ATOM OD1 O2 2
163 BOND CA N 1
164 BOND CA CB 1
165 BOND CA C 1
166 BOND C O 2
167 BOND CB CG 1
168 BOND CG OD2 1
169 BOND CG OD1 2
170 BOND N H 1
171 BOND N HN 1
172 BOND OD2 HD2 1
173 END
174
175 RES CYS
176 ATOM CA C3 3
177 ATOM N Nam 2
178 ATOM CB C3 3
179 ATOM C Cac 2
180 ATOM O O2 2
181 ATOM SG S3 3
182 BOND SG CB 1
183 BOND CA N 1
184 BOND CA CB 1
185 BOND CA C 1
186 BOND C O 2
187 BOND CB SG 1
188 BOND N H 1
189 BOND N HN 1
190 BOND CA HA 1
191 BOND 1HB CB 1
192 BOND 2HB CB 1
193 BOND SG HG 1
194 END
195
196 RES CYX
197 ATOM CA C3 3
198 ATOM N Nam 2
199 ATOM CB C3 3
200 ATOM C Cac 2
201 ATOM O O2 2
202 ATOM SG S3 3
203 BOND CA N 1
204 BOND CA CB 1
205 BOND CA C 1
206 BOND C O 2
207 BOND CB SG 1
208 BOND N H 1
209 END
210
211 RES GLN
212 ATOM CA C3 3
213 ATOM N Nam 2
214 ATOM CB C3 3
215 ATOM C Cac 2
216 ATOM O O2 2
217 ATOM CG C3 3
218 ATOM CD C2 2
219 ATOM NE2 Nam 2
220 ATOM OE1 O2 2
221 BOND CA N 1
222 BOND CA CB 1
223 BOND CA C 1
224 BOND C O 2
225 BOND CB CG 1
226 BOND CG CD 1
227 BOND CD NE2 1
228 BOND CD OE1 2
229 BOND N H 1
230 BOND N HN 1
231 BOND CA HA 1
232 BOND 1HB CB 1
233 BOND 2HB CB 1
234 BOND 1HG CG 1
235 BOND 2HG CG 1
236 BOND NE2 1HE2 1
237 BOND NE2 2HE2 1
238 BOND NE2 HE2 1
239 END
240
241 RES GLU
242 ATOM CA C3 3
243 ATOM N Nam 2
244 ATOM CB C3 3
245 ATOM C Cac 2
246 ATOM O O2 2
247 ATOM CG C3 3
248 ATOM CD C2 2
249 ATOM OE2 O3 3
250 ATOM OE1 O2 2
251 BOND CA N 1
252 BOND CA CB 1
253 BOND CA C 1
254 BOND C O 2
255 BOND CB CG 1
256 BOND CG CD 1
257 BOND CD OE2 1
258 BOND CD OE1 2
259 BOND N H 1
260 BOND N 1H 1
261 BOND N 2H 1
262 BOND N 3H 1
263 BOND HA CA 1
264 BOND 1HB CB 1
265 BOND 2HB CB 1
266 BOND 1HG CG 1
267 BOND 2HG CG 1
268 END
269
270 RES GLY
271 ATOM CA C3 3
272 ATOM N Nam 2
273 ATOM C Cac 2
274 ATOM O O2 2
275 BOND CA N 1
276 BOND CA C 1
277 BOND C O 2
278 BOND N H 1
279 BOND N HN 1
280 BOND 1HA CA 1
281 BOND 2HA CA 1
282 END
283
284 RES GLZ
285 ATOM CA C3 3
286 ATOM N Nam 2
287 ATOM CB C3 3
288 ATOM C Cac 2
289 ATOM O O2 2
290 ATOM CG C3 3
291 ATOM CD C2 2
292 ATOM OE2 O3 3
293 ATOM OE1 O2 2
294 BOND CA N 1
295 BOND CA CB 1
296 BOND CA C 1
297 BOND C O 2
298 BOND CB CG 1
299 BOND CG CD 1
300 BOND CD OE2 1
301 BOND CD OE1 2
302 BOND N H 1
303 BOND OE2 HE2 1
304 END
305
306 RES HID
307 ATOM CA C3 3
308 ATOM N Nam 2
309 ATOM CB C3 3
310 ATOM C C3 3
311 ATOM O O2 2
312 ATOM CG C2 2
313 ATOM ND1 Npl 2
314 ATOM CD2 C2 2
315 ATOM NE2 N2 2
316 ATOM CE1 C2 2
317 BOND CA N 1
318 BOND CA CB 1
319 BOND CA C 1
320 BOND C O 2
321 BOND CB CG 1
322 BOND CG ND1 1
323 BOND CG CD2 2
324 BOND CD2 NE2 1
325 BOND NE2 CE1 2
326 BOND CE1 ND1 1
327 BOND N H 1
328 BOND ND1 HD1 1
329 END
330
331 RES HIE
332 ATOM CA C3 3
333 ATOM N Nam 2
334 ATOM CB C3 3
335 ATOM C Cac 2
336 ATOM O O2 2
337 ATOM CG C2 2
338 ATOM ND1 Npl 2
339 ATOM CD2 C2 2
340 ATOM NE2 Npl 2
341 ATOM CE1 C3 3
342 BOND CA N 1
343 BOND CA CB 1
344 BOND CA C 1
345 BOND C O 2
346 BOND CB CG 1
347 BOND CG ND1 1
348 BOND CG CD2 2
349 BOND CD2 NE2 1
350 BOND NE2 CE1 1
351 BOND CE1 ND1 1
352 BOND N H 1
353 BOND NE2 HE2 1
354 END
355
356 RES HIP
357 ATOM CA C3 3
358 ATOM N Nam 2
359 ATOM CB C3 3
360 ATOM C Cac 2
361 ATOM O O2 2
362 ATOM CG C2 2
363 ATOM ND1 Npl 2
364 ATOM CD2 C2 2
365 ATOM NE2 Npl 2
366 ATOM CE1 C3 3
367 BOND CA N 1
368 BOND CA CB 1
369 BOND CA C 1
370 BOND C O 2
371 BOND CB CG 1
372 BOND CG ND1 1
373 BOND CG CD2 2
374 BOND CD2 NE2 1
375 BOND NE2 CE1 1
376 BOND CE1 ND1 1
377 BOND N H 1
378 BOND ND1 HD1 1
379 BOND NE2 HE2 1
380 END
381
382 RES HIS
383 ATOM CA C3 3
384 ATOM N Nam 2
385 ATOM CB C3 3
386 ATOM C Cac 2
387 ATOM O O2 2
388 ATOM CG C2 2
389 ATOM ND1 Npl 2
390 ATOM CD2 C2 2
391 ATOM NE2 Npl 2
392 ATOM CE1 C2 2
393 BOND CA N 1
394 BOND CA CB 1
395 BOND CA C 1
396 BOND C O 2
397 BOND CB CG 1
398 BOND CG ND1 1
399 BOND CG CD2 2
400 BOND CD2 NE2 1
401 BOND NE2 CE1 2
402 BOND CE1 ND1 1
403 BOND N H 1
404 BOND N HN 1
405 BOND HA CA 1
406 BOND 1HB CB 1
407 BOND 2HB CB 1
408 BOND 1HD ND1 1
409 BOND 2HD CD2 1
410 BOND 1HE CE1 1
411 BOND ND1 HD1 1
412 BOND NE2 HE2 1
413 END
414
415 RES ILE
416 ATOM CA C3 3
417 ATOM N Nam 2
418 ATOM CB C3 3
419 ATOM C Cac 2
420 ATOM O O2 2
421 ATOM CG2 C3 3
422 ATOM CG1 C3 3
423 ATOM CD1 C3 3
424 BOND CA N 1
425 BOND CA CB 1
426 BOND CA C 1
427 BOND C O 2
428 BOND CB CG2 1
429 BOND CB CG1 1
430 BOND CG1 CD1 1
431 BOND N H 1
432 BOND N HN 1
433 BOND CA HA 1
434 BOND HB CB 1
435 BOND 1HG1 CG1 1
436 BOND 2HG1 CG1 1
437 BOND 1HG2 CG2 1
438 BOND 2HG2 CG2 1
439 BOND 3HG2 CG2 1
440 BOND 1HD1 CD1 1
441 BOND 2HD1 CD1 1
442 BOND 3HD1 CD1 1
443 END
444
445 RES LEU
446 ATOM CA C3 3
447 ATOM N Nam 2
448 ATOM CB C3 3
449 ATOM C Cac 2
450 ATOM O O2 2
451 ATOM CG C3 3
452 ATOM CD1 C3 3
453 ATOM CD2 C3 3
454 BOND CA N 1
455 BOND CA CB 1
456 BOND CA C 1
457 BOND C O 2
458 BOND CB CG 1
459 BOND CG CD1 1
460 BOND CG CD2 1
461 BOND N H 1
462 BOND N HN 1
463 BOND HA CA 1
464 BOND 1HB CB 1
465 BOND 2HB CB 1
466 BOND 1HD1 CD1 1
467 BOND 2HD1 CD1 1
468 BOND 3HD1 CD1 1
469 BOND 1HD2 CD2 1
470 BOND 2HD2 CD2 1
471 BOND 3HD2 CD2 1
472 BOND HG CG 1
473 END
474
475 RES LYS
476 ATOM CA C3 3
477 ATOM N Nam 2
478 ATOM CB C3 3
479 ATOM C Cac 2
480 ATOM O O2 2
481 ATOM CG C3 3
482 ATOM CD C3 3
483 ATOM CE C3 3
484 ATOM NZ N3+ 3
485 BOND CA N 1
486 BOND CA CB 1
487 BOND CA C 1
488 BOND C O 2
489 BOND CB CG 1
490 BOND CG CD 1
491 BOND CD CE 1
492 BOND CE NZ 1
493 BOND N H 1
494 BOND N HN 1
495 BOND HA CA 1
496 BOND 1HB CB 1
497 BOND 2HB CB 1
498 BOND 1HD CD 1
499 BOND 2HD CD 1
500 BOND 1HG CG 1
501 BOND 2HG CG 1
502 BOND 1HE CE 1
503 BOND 2HE CE 1
504 BOND NZ 3HZ 1
505 BOND NZ HZ3 1
506 BOND NZ 2HZ 1
507 BOND NZ HZ2 1
508 BOND NZ 1HZ 1
509 BOND NZ HZ1 1
510 END
511
512 RES LYZ
513 ATOM CA C3 3
514 ATOM N Nam 2
515 ATOM CB C3 3
516 ATOM C Cac 2
517 ATOM O O2 2
518 ATOM CG C3 3
519 ATOM CD C3 3
520 ATOM CE C3 3
521 ATOM NZ N3+ 3
522 BOND CA N 1
523 BOND CA CB 1
524 BOND CA C 1
525 BOND C O 2
526 BOND CB CG 1
527 BOND CG CD 1
528 BOND CD CE 1
529 BOND CE NZ 1
530 BOND N H 1
531 BOND NZ HZ2 1
532 BOND NZ HZ1 1
533 END
534
535 RES MET
536 ATOM CA C3 3
537 ATOM N Nam 2
538 ATOM CB C3 3
539 ATOM C Cac 2
540 ATOM O O2 2
541 ATOM CG C3 3
542 ATOM SD S3 3
543 ATOM CE C3 3
544 BOND CA N 1
545 BOND CA CB 1
546 BOND CA C 1
547 BOND C O 2
548 BOND CB CG 1
549 BOND CG SD 1
550 BOND SD CE 1
551 BOND N H 1
552 BOND N HN 1
553 BOND HA CA 1
554 BOND 1HB CB 1
555 BOND 2HB CB 1
556 BOND 1HG CG 1
557 BOND 2HG CG 1
558 BOND 1HE CE 1
559 BOND 2HE CE 1
560 BOND 3HE CE 1
561 END
562
563 RES PHE
564 ATOM CA C3 3
565 ATOM N Nam 2
566 ATOM CB C3 3
567 ATOM C Cac 2
568 ATOM O O2 2
569 ATOM CG Car 2
570 ATOM CD1 Car 2
571 ATOM CD2 Car 2
572 ATOM CE2 Car 2
573 ATOM CZ Car 2
574 ATOM CE1 Car 2
575 BOND CA N 1
576 BOND CA CB 1
577 BOND CA C 1
578 BOND C O 2
579 BOND CB CG 1
580 BOND CG CD1 1
581 BOND CG CD2 2
582 BOND CD2 CE2 1
583 BOND CE2 CZ 2
584 BOND CZ CE1 1
585 BOND CE1 CD1 2
586 BOND N H 1
587 BOND N HN 1
588 BOND HA CA 1
589 BOND 1HB CB 1
590 BOND 2HB CB 1
591 BOND 1HD CD1 1
592 BOND 2HD CD2 1
593 BOND 1HE CE1 1
594 BOND 2HE CE2 1
595 BOND HZ CZ 1
596 END
597
598 RES PRO
599 ATOM CA C3 3
600 ATOM C Cac 2
601 ATOM CB C3 3
602 ATOM N Nam 2
603 ATOM CD C3 3
604 ATOM CG C3 3
605 ATOM O O2 2
606 BOND CA C 1
607 BOND CA CB 1
608 BOND CA N 1
609 BOND N CD 1
610 BOND CD CG 1
611 BOND CG CB 1
612 BOND C O 2
613 BOND 1HB CB 1
614 BOND 2HB CB 1
615 BOND 1HG CG 1
616 BOND 2HG CG 1
617 BOND 1HD CD 1
618 BOND 2HD CD 1
619 BOND HA CA 1
620 BOND HN N 1
621 END
622
623 RES PSE
624 ATOM CA C3 3
625 ATOM N Nam 2
626 ATOM CB C3 3
627 ATOM C Cac 2
628 ATOM O O2 2
629 ATOM OG O3 3
630 ATOM PD P3 3
631 ATOM OE2 O- 3
632 ATOM OE3 O- 3
633 ATOM OE1 O- 3
634 BOND CA N 1
635 BOND CA CB 1
636 BOND CA C 1
637 BOND C O 2
638 BOND CB OG 1
639 BOND OG PD 1
640 BOND PD OE2 1
641 BOND PD OE3 1
642 BOND PD OE1 1
643 BOND N H 1
644 END
645
646 RES PSM
647 ATOM CA C3 3
648 ATOM N Nam 2
649 ATOM CB C3 3
650 ATOM C Cac 2
651 ATOM O O2 2
652 ATOM OG O3 3
653 ATOM PD P3 3
654 ATOM OE2 O- 3
655 ATOM OE3 O- 3
656 ATOM OE1 O- 3
657 BOND CA N 1
658 BOND CA CB 1
659 BOND CA C 1
660 BOND C O 2
661 BOND CB OG 1
662 BOND OG PD 1
663 BOND PD OE2 1
664 BOND PD OE3 1
665 BOND PD OE1 1
666 BOND N H 1
667 BOND OE3 HE3 1
668 END
669
670 RES PTM
671 ATOM CA C3 3
672 ATOM N Nam 2
673 ATOM CB C3 3
674 ATOM C Cac 2
675 ATOM O O2 2
676 ATOM CG Car 2
677 ATOM CD1 Car 2
678 ATOM CD2 Car 2
679 ATOM CE2 Car 2
680 ATOM CZ Car 2
681 ATOM OH O3 3
682 ATOM CE1 Car 2
683 ATOM PQ P3 3
684 ATOM OI3 O- 3
685 ATOM OI2 O- 3
686 ATOM OI1 O- 3
687 BOND CA N 1
688 BOND CA CB 1
689 BOND CA C 1
690 BOND C O 2
691 BOND CB CG 1
692 BOND CG CD1 2
693 BOND CG CD2 1
694 BOND CD2 CE2 2
695 BOND CE2 CZ 1
696 BOND CZ OH 1
697 BOND CZ CE1 2
698 BOND CE1 CD1 1
699 BOND OH PQ 1
700 BOND PQ OI3 1
701 BOND PQ OI2 1
702 BOND PQ OI1 1
703 BOND N H 1
704 BOND OI2 HI2 1
705 END
706
707 RES PTY
708 ATOM CA C3 3
709 ATOM N Nam 2
710 ATOM CB C3 3
711 ATOM C Cac 2
712 ATOM O O2 2
713 ATOM CG Car 2
714 ATOM CD1 Car 2
715 ATOM CD2 Car 2
716 ATOM CE2 Car 2
717 ATOM CZ Car 2
718 ATOM OH O3 3
719 ATOM CE1 Car 2
720 ATOM PQ P3 3
721 ATOM OI3 O- 3
722 ATOM OI2 O- 3
723 ATOM OI1 O- 3
724 BOND CA N 1
725 BOND CA CB 1
726 BOND CA C 1
727 BOND C O 2
728 BOND CB CG 1
729 BOND CG CD1 2
730 BOND CG CD2 1
731 BOND CD2 CE2 2
732 BOND CE2 CZ 1
733 BOND CZ OH 1
734 BOND CZ CE1 2
735 BOND CE1 CD1 1
736 BOND OH PQ 1
737 BOND PQ OI3 1
738 BOND PQ OI2 1
739 BOND PQ OI1 1
740 BOND N H 1
741 END
742
743 RES SER
744 ATOM CA C3 3
745 ATOM N Nam 2
746 ATOM CB C3 3
747 ATOM C Cac 2
748 ATOM O O2 2
749 ATOM OG O3 3
750 BOND CA N 1
751 BOND CA CB 1
752 BOND CA C 1
753 BOND C O 2
754 BOND CB OG 1
755 BOND N H 1
756 BOND N HN 1
757 BOND HA CA 1
758 BOND 1HB CB 1
759 BOND 2HB CB 1
760 BOND OG HG 1
761 END
762
763 RES THR
764 ATOM CA C3 3
765 ATOM N Nam 2
766 ATOM CB C3 3
767 ATOM C Cac 2
768 ATOM O O2 2
769 ATOM CG2 C3 3
770 ATOM OG1 O3 3
771 BOND CA N 1
772 BOND CA CB 1
773 BOND CA C 1
774 BOND C O 2
775 BOND CB CG2 1
776 BOND CB OG1 1
777 BOND N H 1
778 BOND HN N 1
779 BOND N 1H 1
780 BOND N 2H 1
781 BOND N 3H 1
782 BOND OG1 HG1 1
783 BOND OG1 1HG 1
784 BOND HB CB 1
785 BOND HA CA 1
786 BOND 1HG2 CG2 1
787 BOND 2HG2 CG2 1
788 BOND 3HG2 CG2 1
789 END
790
791 RES TRP
792 ATOM CA C3 3
793 ATOM N Nam 2
794 ATOM CB C3 3
795 ATOM C Cac 2
796 ATOM O O2 2
797 ATOM CG Car 2
798 ATOM CD1 Car 2
799 ATOM CD2 Car 2
800 ATOM CE3 Car 2
801 ATOM CE2 Car 2
802 ATOM CZ2 Car 2
803 ATOM NE1 Nar 2
804 ATOM CH2 Car 2
805 ATOM CZ3 Car 2
806 BOND CA N 1
807 BOND CA CB 1
808 BOND CA C 1
809 BOND C O 2
810 BOND CB CG 1
811 BOND CG CD1 2
812 BOND CG CD2 1
813 BOND CD2 CE3 2
814 BOND CD2 CE2 1
815 BOND CE2 CZ2 2
816 BOND CE2 NE1 1
817 BOND NE1 CD1 1
818 BOND CZ2 CH2 1
819 BOND CH2 CZ3 2
820 BOND CZ3 CE3 1
821 BOND N H 1
822 BOND N HN 1
823 BOND HA CA 1
824 BOND 1HB CB 1
825 BOND 2HB CB 1
826 BOND 1HD CD1 1
827 BOND 1HE CE1 1
828 BOND 2HZ CZ2 1
829 BOND 3HZ CZ3 1
830 BOND 3HE CE3 1
831 BOND 2HH CH2 1
832 BOND NE1 HE1 1
833 BOND NE1 1HE 1
834 END
835
836 RES TYR
837 ATOM CA C3 3
838 ATOM N Nam 2
839 ATOM CB C3 3
840 ATOM C Cac 2
841 ATOM O O2 2
842 ATOM CG Car 2
843 ATOM CD1 Car 2
844 ATOM CD2 Car 2
845 ATOM CE2 Car 2
846 ATOM CZ Car 2
847 ATOM OH O3 3
848 ATOM CE1 Car 2
849 BOND CA N 1
850 BOND CA CB 1
851 BOND CA C 1
852 BOND C O 2
853 BOND CB CG 1
854 BOND CG CD1 2
855 BOND CG CD2 1
856 BOND CD2 CE2 2
857 BOND CE2 CZ 1
858 BOND CZ OH 1
859 BOND CZ CE1 2
860 BOND CE1 CD1 1
861 BOND N H 1
862 BOND OH HH 1
863 BOND N HN 1
864 BOND HA CA 1
865 BOND 1HB CB 1
866 BOND 2HB CB 1
867 BOND 1HD CD1 1
868 BOND 2HD CD2 1
869 BOND 1HE CE1 1
870 BOND 2HE CE2 1
871 BOND HZ CZ 1
872 END
873
874 RES VAL
875 ATOM CA C3 3
876 ATOM N Nam 2
877 ATOM CB C3 3
878 ATOM C Cac 2
879 ATOM O O2 2
880 ATOM CG2 C3 3
881 ATOM CG1 C3 3
882 BOND CA N 1
883 BOND CA CB 1
884 BOND CA C 1
885 BOND C O 2
886 BOND CB CG2 1
887 BOND CB CG1 1
888 BOND N H 1
889 BOND N HN 1
890 BOND HA CA 1
891 BOND HB CB 1
892 BOND 1HG1 CG1 1
893 BOND 2HG1 CG1 1
894 BOND 3HG1 CG1 1
895 BOND 1HG2 CG2 1
896 BOND 2HG2 CG2 1
897 BOND 3HG2 CG2 1
898 END
899
900 RES TIP
901 ATOM OH2 O3 3
902 BOND OH2 H1 1
903 BOND OH2 H2 1
904 END
905
906 RES HOH
907 ATOM O O3 3
908 ATOM 1H
909 ATOM 2H
910 BOND O 1H 1
911 BOND O 2H 1
912 END
913
914 RES WAT
915 ATOM O O3 3
916 ATOM H1
917 ATOM H2
918 BOND O H1 1
919 BOND O H2 1
920 END
921
922 RES INH
923 ATOM P
924 ATOM O1P
925 ATOM O2P
926 ATOM O3P
927 ATOM O5
928 ATOM C5
929 ATOM C4
930 ATOM O4
931 ATOM C3
932 ATOM C1
933 ATOM O3
934 ATOM C2
935 ATOM O2
936 ATOM N9
937 ATOM C8
938 ATOM N7
939 ATOM C6
940 ATOM O6
941 ATOM N1
942 ATOM N3
943 BOND P O1P 2
944 BOND P O2P 1
945 BOND P O3P 1
946 BOND P O5 1
947 BOND O5 C5 1
948 BOND C5 C4 1
949 BOND C4 O4 1
950 BOND C4 C3 1
951 BOND O4 C1 1
952 BOND C3 O3 1
953 BOND C3 C2 1
954 BOND O3 H1 1
955 BOND C2 O2 1
956 BOND C2 C1 1
957 BOND O2 H2 1
958 BOND C1 N9 1
959 BOND N9 C8 1
960 BOND N9 C4 1
961 BOND C8 N7 2
962 BOND N7 C5 1
963 BOND C5 C6 1
964 BOND C6 O6 2
965 BOND C6 N1 1
966 BOND N1 C2 1
967 BOND N1 H3 1
968 BOND C2 N3 2
969 BOND N3 C4 1
970 END
971
972 RES UMP
973 ATOM N1
974 ATOM C2
975 ATOM C6
976 ATOM C1
977 ATOM N3
978 ATOM O2
979 ATOM C4
980 ATOM C5
981 ATOM O4
982 ATOM C3
983 ATOM O3
984 ATOM O5
985 ATOM P
986 ATOM O1P
987 ATOM O2P
988 ATOM O3P
989 BOND N1 C2 1
990 BOND N1 C6 1
991 BOND N1 C1 1
992 BOND C2 N3 1
993 BOND C2 O2 1
994 BOND C2 H5 1
995 BOND N3 C4 1
996 BOND N3 H1 1
997 BOND C4 C5 1
998 BOND C4 O4 1
999 BOND C4 H6 1
1000 BOND C5 C6 1
1001 BOND C5 H7 1
1002 BOND C5 H8 1
1003 BOND C6 H9 1
1004 BOND C6 H10 1
1005 BOND O2 H2 1
1006 BOND O4 H3 1
1007 BOND C1 C2 1
1008 BOND C1 O4 1
1009 BOND C1 H11 1
1010 BOND C2 C3 1
1011 BOND C2 H12 1
1012 BOND C2 H13 1
1013 BOND C3 C4 1
1014 BOND C3 O3 1
1015 BOND C3 H14 1
1016 BOND C4 H15 1
1017 BOND O3 H4 1
1018 BOND C5 O5 1
1019 BOND C5 H16 1
1020 BOND C5 H17 1
1021 BOND O5 P 1
1022 BOND P O1P 2
1023 BOND P O2P 2
1024 BOND P O3P 2
1025 END
1026
1027 RES HED
1028 ATOM C1
1029 ATOM O1
1030 ATOM C2
1031 ATOM S3
1032 ATOM S4
1033 ATOM C5
1034 ATOM C6
1035 ATOM O6
1036 BOND C1 O1 2
1037 BOND C1 C2 1
1038 BOND C2 S3 1
1039 BOND S3 S4 1
1040 BOND S4 C5 1
1041 BOND C5 C6 1
1042 BOND C6 O6 2
1043 END
1044
1045 RES HEM
1046 ATOM FE
1047 ATOM NA
1048 ATOM NB
1049 ATOM NC
1050 ATOM ND
1051 ATOM CHA
1052 ATOM C1A
1053 ATOM C4D
1054 ATOM CHB
1055 ATOM C4A
1056 ATOM C1B
1057 ATOM CHC
1058 ATOM C4B
1059 ATOM C1C
1060 ATOM CHD
1061 ATOM C4C
1062 ATOM C1D
1063 ATOM C2A
1064 ATOM C3A
1065 ATOM CAA
1066 ATOM CMA
1067 ATOM CBA
1068 ATOM CGA
1069 ATOM O1A
1070 ATOM O2A
1071 ATOM C2B
1072 ATOM C3B
1073 ATOM CMB
1074 ATOM CAB
1075 ATOM CBB
1076 ATOM C2C
1077 ATOM C3C
1078 ATOM CMC
1079 ATOM CAC C3 3
1080 ATOM CBC
1081 ATOM C2D
1082 ATOM C3D
1083 ATOM CMD
1084 ATOM CAD
1085 ATOM CBD
1086 ATOM CGD
1087 ATOM O1D
1088 ATOM O2D
1089 BOND FE NA 1
1090 BOND FE NB 1
1091 BOND FE NC 1
1092 BOND FE ND 1
1093 BOND CHA C1A 1
1094 BOND CHA C4D 1
1095 BOND CHB C4A 1
1096 BOND CHB C1B 1
1097 BOND CHC C4B 1
1098 BOND CHC C1C 1
1099 BOND CHD C4C 1
1100 BOND CHD C1D 1
1101 BOND NA C1A 1
1102 BOND NA C4A 1
1103 BOND C1A C2A 1
1104 BOND C2A C3A 1
1105 BOND C2A CAA 1
1106 BOND C3A C4A 1
1107 BOND C3A CMA 1
1108 BOND CAA CBA 1
1109 BOND CBA CGA 1
1110 BOND CGA O1A 2
1111 BOND CGA O2A 1
1112 BOND NB C1B 1
1113 BOND NB C4B 1
1114 BOND C1B C2B 1
1115 BOND C2B C3B 1
1116 BOND C2B CMB 1
1117 BOND C3B C4B 1
1118 BOND C3B CAB 1
1119 BOND CAB CBB 1
1120 BOND NC C1C 1
1121 BOND NC C4C 1
1122 BOND C1C C2C 1
1123 BOND C2C C3C 1
1124 BOND C2C CMC 1
1125 BOND C3C C4C 1
1126 BOND C3C CAC 1
1127 BOND CAC CBC 1
1128 BOND ND C1D 1
1129 BOND ND C4D 1
1130 BOND C1D C2D 1
1131 BOND C2D C3D 1
1132 BOND C2D CMD 1
1133 BOND C3D C4D 1
1134 BOND C3D CAD 1
1135 BOND CAD CBD 1
1136 BOND CBD CGD 1
1137 BOND CGD O1D 2
1138 BOND CGD O2D 1
1139 END