| blob | 1a1e35d1fdba30a539d31933d222e9fdc6253257 |
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 ; Gyas ROwers Mature At Cryogenic Speed
31 ;
32 [ bondedtypes ]
33 ; Column 1 : default bondtype
34 ; Column 2 : default angletype
35 ; Column 3 : default proper dihedraltype
36 ; Column 4 : default improper dihedraltype
37 ; Column 5 : This controls the generation of dihedrals from the bonding.
38 ; All possible dihedrals are generated automatically. A value of
39 ; 1 here means that all these are retained. A value of
40 ; 0 here requires generated dihedrals be removed if
41 ; * there are any dihedrals on the same central atoms
42 ; specified in the residue topology, or
43 ; * there are other identical generated dihedrals
44 ; sharing the same central atoms, or
45 ; * there are other generated dihedrals sharing the
46 ; same central bond that have fewer hydrogen atoms
47 ; Column 6 : number of neighbors to exclude from non-bonded interactions
48 ; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
49 ; 0 = do not generate such
50 ; Column 8 : 1 = remove proper dihedrals if found centered on the same
51 ; bond as an improper dihedral
52 ; 0 = do not generate such
53 ; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
54 1 1 1 2 0 3 0 1
56 [ ACE ]
57 [ atoms ]
58 CA C3 0.000 1
59 HA1 HC 0.000 1
60 HA2 HC 0.000 1
61 HA3 HC 0.000 1
62 C C 0.380 2
63 O O -0.380 2
64 [ bonds ]
65 CA HA1
66 CA HA2
67 CA HA3
68 CA C
69 C O
71 [ ALA ]
72 [ atoms ]
73 N N -0.280 0
74 H H 0.280 0
75 CA C1 0.000 1
76 HA HC 0.000 1
77 CB C3 0.000 2
78 HB1 HC 0.000 2
79 HB2 HC 0.000 2
80 HB3 HC 0.000 2
81 C C 0.380 3
82 O O -0.380 3
83 [ bonds ]
84 N H
85 N CA
86 CA HA
87 CA CB
88 CA C
89 CB HB1
90 CB HB2
91 CB HB3
92 C O
93 -C N
94 [ impropers ]
95 N -C CA H
96 -C -CA N -O
97 CA N C CB
99 [ ARG ]
100 [ atoms ]
101 N N -0.280 0
102 H H 0.280 0
103 CA C1 0.000 1
104 HA HC 0.000 1
105 CB C2 0.000 2
106 HB1 HC 0.000 2
107 HB2 HC 0.000 2
108 CG C2 0.000 3
109 HG1 HC 0.000 3
110 HG2 HC 0.000 3
111 CD C2 0.090 4
112 HD1 HC 0.000 4
113 HD2 HC 0.000 4
114 NE NE -0.110 4
115 HE H 0.240 4
116 CZ C 0.340 4
117 NH1 NZ -0.260 4
118 HH11 H 0.240 4
119 HH12 H 0.240 4
120 NH2 NZ -0.260 4
121 HH21 H 0.240 4
122 HH22 H 0.240 4
123 C C 0.380 5
124 O O -0.380 5
125 [ bonds ]
126 N H
127 N CA
128 CA HA
129 CA CB
130 CA C
131 CB HB1
132 CB HB2
133 CB CG
134 CG HG1
135 CG HG2
136 CG CD
137 CD HD1
138 CD HD2
139 CD NE
140 NE HE
141 NE CZ
142 CZ NH1
143 CZ NH2
144 NH1 HH11
145 NH1 HH12
146 NH2 HH21
147 NH2 HH22
148 C O
149 -C N
150 [ impropers ]
151 N -C CA H
152 -C -CA N -O
153 CA N C CB
154 NE CD CZ HE
155 CZ NH1 NH2 NE
156 NH1 HH11 HH12 CZ
157 NH2 HH21 HH22 CZ
159 [ ASN ]
160 [ atoms ]
161 N N -0.280 0
162 H H 0.280 0
163 CA C1 0.000 1
164 HA HC 0.000 1
165 CB C2 0.000 2
166 HB1 HC 0.000 2
167 HB2 HC 0.000 2
168 CG C 0.380 3
169 OD1 O -0.380 3
170 ND2 NT -0.830 4
171 HD21 H 0.415 4
172 HD22 H 0.415 4
173 C C 0.380 5
174 O O -0.380 5
175 [ bonds ]
176 N H
177 N CA
178 CA HA
179 CA CB
180 CA C
181 CB HB1
182 CB HB2
183 CB CG
184 CG OD1
185 CG ND2
186 ND2 HD21
187 ND2 HD22
188 C O
189 -C N
190 [ impropers ]
191 N -C CA H
192 -C -CA N -O
193 CA N C CB
194 CG OD1 ND2 CB
195 ND2 HD21 HD22 CG
197 [ ASP ]
198 [ atoms ]
199 N N -0.280 0
200 H H 0.280 0
201 CA C1 0.000 1
202 HA HC 0.000 1
203 CB C2 0.000 2
204 HB1 HC 0.000 2
205 HB2 HC 0.000 2
206 CG C 0.270 3
207 OD1 OM -0.635 3
208 OD2 OM -0.635 3
209 C C 0.380 4
210 O O -0.380 4
211 [ bonds ]
212 N H
213 N CA
214 CA HA
215 CA CB
216 CA C
217 CB HB1
218 CB HB2
219 CB CG
220 CG OD1
221 CG OD2
222 C O
223 -C N
224 [ impropers ]
225 N -C CA H
226 -C -CA N -O
227 CA N C CB
228 CG OD1 OD2 CB
230 [ ASPH ]
231 [ atoms ]
232 N N -0.280 0
233 H H 0.280 0
234 CA C1 0.000 1
235 HA HC 0.000 1
236 CB C2 0.000 2
237 HB1 HC 0.000 2
238 HB2 HC 0.000 2
239 CG C 0.530 3
240 OD1 O -0.380 3
241 OD2 OA -0.548 3
242 HD2 HO 0.398 3
243 C C 0.380 4
244 O O -0.380 4
245 [ bonds ]
246 N H
247 N CA
248 CA HA
249 CA CB
250 CA C
251 CB HB1
252 CB HB2
253 CB CG
254 CG OD1
255 CG OD2
256 OD2 HD2
257 C O
258 -C N
259 [ impropers ]
260 N -C CA H
261 -C -CA N -O
262 CA N C CB
263 CG OD1 OD2 CB
265 [ CYS2 ]
266 [ atoms ]
267 N N -0.280 0
268 H H 0.280 0
269 CA C1 0.000 1
270 HA HC 0.000 1
271 CB C2 0.000 2
272 HB1 HC 0.000 2
273 HB2 HC 0.000 2
274 SG S 0.000 3
275 C C 0.380 4
276 O O -0.380 4
277 [ bonds ]
278 N H
279 N CA
280 CA HA
281 CA CB
282 CA C
283 CB HB1
284 CB HB2
285 CB SG
286 C O
287 -C N
288 [ impropers ]
289 N -C CA H
290 -C -CA N -O
291 CA N C CB
293 [ CYSH ]
294 [ atoms ]
295 N N -0.280 0
296 H H 0.280 0
297 CA C1 0.000 1
298 HA HC 0.000 1
299 CB C2 0.000 2
300 HB1 HC 0.000 2
301 HB2 HC 0.000 2
302 SG S -0.064 3
303 HG HS 0.064 3
304 C C 0.380 4
305 O O -0.380 4
306 [ bonds ]
307 N H
308 N CA
309 CA HA
310 CA CB
311 CA C
312 CB HB1
313 CB HB2
314 CB SG
315 SG HG
316 C O
317 -C N
318 [ impropers ]
319 N -C CA H
320 -C -CA N -O
321 CA N C CB
323 [ GLN ]
324 [ atoms ]
325 N N -0.280 0
326 H H 0.280 0
327 CA C1 0.000 1
328 HA HC 0.000 1
329 CB C2 0.000 2
330 HB1 HC 0.000 2
331 HB2 HC 0.000 2
332 CG C2 0.000 3
333 HG1 HC 0.000 3
334 HG2 HC 0.000 3
335 CD C 0.380 4
336 OE1 O -0.380 4
337 NE2 NT -0.830 5
338 HE21 H 0.415 5
339 HE22 H 0.415 5
340 C C 0.380 6
341 O O -0.380 6
342 [ bonds ]
343 N H
344 N CA
345 CA HA
346 CA CB
347 CA C
348 CB HB1
349 CB HB2
350 CB CG
351 CG HG1
352 CG HG2
353 CG CD
354 CD OE1
355 CD NE2
356 NE2 HE21
357 NE2 HE22
358 C O
359 -C N
360 [ impropers ]
361 N -C CA H
362 CA N C CB
363 CD OE1 NE2 CG
364 NE2 HE21 HE22 CD
365 -C -CA N -O
367 [ GLU ]
368 [ atoms ]
369 N N -0.280 0
370 H H 0.280 0
371 CA C1 0.000 1
372 HA HC 0.000 1
373 CB C2 0.000 2
374 HB1 HC 0.000 2
375 HB2 HC 0.000 2
376 CG C2 0.000 3
377 HG1 HC 0.000 3
378 HG2 HC 0.000 3
379 CD C 0.270 4
380 OE1 OM -0.635 4
381 OE2 OM -0.635 4
382 C C 0.380 5
383 O O -0.380 5
384 [ bonds ]
385 N H
386 N CA
387 CA HA
388 CA CB
389 CA C
390 CB HB1
391 CB HB2
392 CB CG
393 CG HG1
394 CG HG2
395 CG CD
396 CD OE1
397 CD OE2
398 C O
399 -C N
400 [ impropers ]
401 N -C CA H
402 CA N C CB
403 CD OE1 OE2 CG
404 -C -CA N -O
406 [ GLUH ]
407 [ atoms ]
408 N N -0.280 0
409 H H 0.280 0
410 CA C1 0.000 1
411 HA HC 0.000 1
412 CB C2 0.000 2
413 HB1 HC 0.000 2
414 HB2 HC 0.000 2
415 CG C2 0.000 3
416 HG1 HC 0.000 3
417 HG2 HC 0.000 3
418 CD C 0.530 4
419 OE1 O -0.380 4
420 OE2 OA -0.548 4
421 HE2 HO 0.398 4
422 C C 0.380 5
423 O O -0.380 5
424 [ bonds ]
425 N H
426 N CA
427 CA HA
428 CA CB
429 CB CA
430 CB HB1
431 CB HB2
432 CB CG
433 CG HG1
434 CG HG2
435 CG CD
436 CD OE1
437 CD OE2
438 OE2 HE2
439 C O
440 -C N
441 [ impropers ]
442 N -C CA H
443 CA N C CB
444 CD OE1 OE2 CG
445 -C -CA N -O
447 [ GLY ]
448 [ atoms ]
449 N N -0.280 0
450 H H 0.280 0
451 CA C2 0.000 1
452 HA1 HC 0.000 1
453 HA2 HC 0.000 1
454 C C 0.380 2
455 O O -0.380 2
456 [ bonds ]
457 N H
458 N CA
459 CA HA1
460 CA HA2
461 CA C
462 C O
463 -C N
464 [ impropers ]
465 N -C CA H
466 -C -CA N -O
468 [ HIS1 ]
469 [ atoms ]
470 N N -0.280 0
471 H H 0.280 0
472 CA C1 0.000 1
473 HA HC 0.000 1
474 CB C2 0.000 2
475 HB1 HC 0.000 2
476 HB2 HC 0.000 2
477 CG CB 0.000 3
478 ND1 NR5* 0.000 3
479 HD1 H 0.190 3
480 CD2 CR5 0.130 3
481 HD2 HC 0.000 3
482 CE1 CR5 0.260 3
483 HE1 HC 0.000 3
484 NE2 NR5* -0.580 3
485 C C 0.380 4
486 O O -0.380 4
487 [ bonds ]
488 N H
489 N CA
490 CA HA
491 CA CB
492 CA C
493 CB HB1
494 CB HB2
495 CB CG
496 CG ND1
497 CG CD2
498 ND1 HD1
499 ND1 CE1
500 CD2 HD2
501 CD2 NE2
502 CE1 HE1
503 CE1 NE2
504 C O
505 -C N
506 [ impropers ]
507 N -C CA H
508 CA N C CB
509 CG ND1 CD2 CB
510 CD2 CG ND1 CE1
511 ND1 CG CD2 NE2
512 CG ND1 CE1 NE2
513 CG CD2 NE2 CE1
514 CD2 NE2 CE1 ND1
515 ND1 CG CE1 HD1
516 CE1 ND1 NE2 HE1
517 CD2 CG NE2 HD2
518 -C -CA N -O
520 [ HISA ]
521 [ atoms ]
522 N N -0.280 0
523 H H 0.280 0
524 CA C1 0.000 1
525 HA HC 0.000 1
526 CB C2 0.000 2
527 HB1 HC 0.000 2
528 HB2 HC 0.000 2
529 CG CB 0.000 3
530 ND1 NR5* 0.000 3
531 HD1 H 0.190 3
532 CD2 CR5 0.130 3
533 HD2 HC 0.000 3
534 CE1 CR5 0.260 3
535 HE1 HC 0.000 3
536 NE2 NR5 -0.580 3
537 C C 0.380 4
538 O O -0.380 4
539 [ bonds ]
540 N H
541 N CA
542 CA HA
543 CA CB
544 CA C
545 CB HB1
546 CB HB2
547 CB CG
548 CG ND1
549 CG CD2
550 ND1 HD1
551 ND1 CE1
552 CD2 HD2
553 CD2 NE2
554 CE1 HE1
555 CE1 NE2
556 C O
557 -C N
558 [ impropers ]
559 N -C CA H
560 CA N C CB
561 CG ND1 CD2 CB
562 CD2 CG ND1 CE1
563 ND1 CG CD2 NE2
564 CG ND1 CE1 NE2
565 CG CD2 NE2 CE1
566 CD2 NE2 CE1 ND1
567 ND1 CG CE1 HD1
568 CD2 CG NE2 HD2
569 CE1 ND1 NE2 HE1
570 -C -CA N -O
572 [ HISB ]
573 [ atoms ]
574 N N -0.280 0
575 H H 0.280 0
576 CA C1 0.000 1
577 HA HC 0.000 1
578 CB C2 0.000 2
579 HB1 HC 0.000 2
580 HB2 HC 0.000 2
581 CG CB 0.130 3
582 ND1 NR5 -0.580 3
583 CD2 CR5 0.000 3
584 HD2 HC 0.000 3
585 CE1 CR5 0.260 3
586 HE1 HC 0.000 3
587 NE2 NR5* 0.000 3
588 HE2 H 0.190 3
589 C C 0.380 4
590 O O -0.380 4
591 [ bonds ]
592 N H
593 N CA
594 CA HA
595 CA CB
596 CA C
597 CB HB1
598 CB HB2
599 CB CG
600 CG ND1
601 CG CD2
602 ND1 CE1
603 CD2 HD2
604 CD2 NE2
605 CE1 HE1
606 CE1 NE2
607 NE2 HE2
608 C O
609 -C N
610 [ impropers ]
611 N -C CA H
612 CA N C CB
613 CG ND1 CD2 CB
614 CD2 CG ND1 CE1
615 ND1 CG CD2 NE2
616 CG ND1 CE1 NE2
617 CG CD2 NE2 CE1
618 CD2 NE2 CE1 ND1
619 CE1 ND1 NE2 HE1
620 NE2 CD2 CE1 HE2
621 CD2 CG NE2 HD2
622 -C -CA N -O
624 [ HISH ]
625 [ atoms ]
626 N N -0.280 0
627 H H 0.280 0
628 CA C1 0.000 1
629 HA HC 0.000 1
630 CB C2 0.000 2
631 HB1 HC 0.000 2
632 HB2 HC 0.000 2
633 CG CB -0.050 3
634 ND1 NR5* 0.380 3
635 HD1 H 0.300 3
636 CD2 CR5 0.000 3
637 HD2 HC 0.000 3
638 CE1 CR5 -0.240 3
639 HE1 HC 0.000 3
640 NE2 NR5* 0.310 3
641 HE2 H 0.300 3
642 C C 0.380 4
643 O O -0.380 4
644 [ bonds ]
645 N H
646 N CA
647 CA HA
648 CA CB
649 CA C
650 CB HB1
651 CB HB2
652 CB CG
653 CG ND1
654 CG CD2
655 ND1 HD1
656 ND1 CE1
657 CD2 HD2
658 CD2 NE2
659 CE1 HE1
660 CE1 NE2
661 NE2 HE2
662 C O
663 -C N
664 [ impropers ]
665 N -C CA H
666 CA N C CB
667 CG ND1 CD2 CB
668 CD2 CG ND1 CE1
669 ND1 CG CD2 NE2
670 CG ND1 CE1 NE2
671 CG CD2 NE2 CE1
672 CD2 NE2 CE1 ND1
673 ND1 CG CE1 HD1
674 CE1 ND1 NE2 HE1
675 NE2 CE1 CD2 HE2
676 CD2 CG NE2 HD2
677 -C -CA N -O
679 [ HOH ]
680 [ atoms ]
681 OW OW -0.820 0
682 HW1 HW 0.410 0
683 HW2 HW 0.410 0
684 [ bonds ]
685 OW HW1
686 OW HW2
688 [ HO4 ]
689 [ atoms ]
690 OW OWT4 0.0 0
691 HW1 H 0.52 0
692 HW2 H 0.52 0
693 MW IW -1.04 0
694 [ bonds ]
695 OW HW1
696 OW HW2
698 [ HYP ]
699 [ atoms ]
700 N N 0.000 0
701 CA C1 0.000 1
702 HA HC 0.000 1
703 CB C2 0.000 2
704 HB1 HC 0.000 2
705 HB2 HC 0.000 2
706 CG C1 0.150 3
707 HG HC 0.000 3
708 OD1 OA -0.548 3
709 HD1 HO 0.398 3
710 CD2 C2 0.000 4
711 HD1 HC 0.000 4
712 HD2 HC 0.000 4
713 C C 0.380 5
714 O O -0.380 5
715 [ bonds ]
716 N CA
717 CA C
718 C O
719 -C N
720 CA HA
721 CA CB
722 CB HB1
723 CB HB2
724 CB CG
725 CG HG
726 CG OD1
727 OD1 HD1
728 CG CD2
729 CD2 HD1
730 CD2 HD2
731 CD2 N
732 [ impropers ]
733 N -C CA CD2
734 -C -CA N -O
735 CA N C CB
736 CG CD2 CB OD1
738 [ ILE ]
739 [ atoms ]
740 N N -0.280 0
741 H H 0.280 0
742 CA C1 0.000 1
743 HA HC 0.000 1
744 CB C1 0.000 2
745 HB HC 0.000 2
746 CG1 C2 0.000 3
747 HG11 HC 0.000 3
748 HG12 HC 0.000 3
749 CG2 C3 0.000 4
750 HG21 HC 0.000 4
751 HG22 HC 0.000 4
752 HG23 HC 0.000 4
753 CD C3 0.000 5
754 HD1 HC 0.000 5
755 HD2 HC 0.000 5
756 HD3 HC 0.000 5
757 C C 0.380 6
758 O O -0.380 6
759 [ bonds ]
760 N H
761 N CA
762 CA HA
763 CA CB
764 CA C
765 CB HB
766 CB CG1
767 CB CG2
768 CG1 HG11
769 CG1 HG12
770 CG1 CD
771 CG2 HG21
772 CG2 HG22
773 CG2 HG23
774 CD HD1
775 CD HD2
776 CD HD3
777 C O
778 -C N
779 [ impropers ]
780 N -C CA H
781 -C -CA N -O
782 CA N C CB
783 CB CG1 CG2 CA
785 [ LEU ]
786 [ atoms ]
787 N N -0.280 0
788 H H 0.280 0
789 CA C1 0.000 1
790 HA HC 0.000 1
791 CB C2 0.000 2
792 HB1 HC 0.000 2
793 HB2 HC 0.000 2
794 CG C1 0.000 3
795 HG HC 0.000 3
796 CD1 C3 0.000 4
797 HD11 HC 0.000 4
798 HD12 HC 0.000 4
799 HD13 HC 0.000 4
800 CD2 C3 0.000 5
801 HD21 HC 0.000 5
802 HD22 HC 0.000 5
803 HD23 HC 0.000 5
804 C C 0.380 6
805 O O -0.380 6
806 [ bonds ]
807 N H
808 N CA
809 CA HA
810 CA CB
811 CA C
812 CB HB1
813 CB HB2
814 CB CG
815 CG HG
816 CG CD1
817 CG CD2
818 CD1 HD11
819 CD1 HD12
820 CD1 HD13
821 CD2 HD21
822 CD2 HD22
823 CD2 HD23
824 C O
825 -C N
826 [ impropers ]
827 N -C CA H
828 -C -CA N -O
829 CA N C CB
830 CG CD2 CD1 CB
832 [ LYS ]
833 [ atoms ]
834 N N -0.280 0
835 H H 0.280 0
836 CA C1 0.000 1
837 HA HC 0.000 1
838 CB C2 0.000 2
839 HB1 HC 0.000 2
840 HB2 HC 0.000 2
841 CG C2 0.000 3
842 HG1 HC 0.000 3
843 HG2 HC 0.000 3
844 CD C2 0.000 4
845 HD1 HC 0.000 4
846 HD2 HC 0.000 4
847 CE C2 0.000 5
848 HE1 HC 0.000 5
849 HE2 HC 0.000 5
850 NZ NL -0.830 5
851 HZ1 H 0.415 5
852 HZ2 H 0.415 5
853 C C 0.380 6
854 O O -0.380 6
855 [ bonds ]
856 N H
857 N CA
858 CA HA
859 CA CB
860 CA C
861 CB HB1
862 CB HB2
863 CB CG
864 CG HG1
865 CG HG2
866 CG CD
867 CD HD1
868 CD HD2
869 CD CE
870 CE HE1
871 CE HE2
872 CE NZ
873 NZ HZ1
874 NZ HZ2
875 C O
876 -C N
877 [ impropers ]
878 N -C CA H
879 NZ CE HZ2 NZ
880 -C -CA N -O
881 CA N C CB
882 NZ CE HZ2 HZ1
884 [ LYSH ]
885 [ atoms ]
886 N N -0.280 0
887 H H 0.280 0
888 CA C1 0.000 1
889 HA HC 0.000 1
890 CB C2 0.000 2
891 HB1 HC 0.000 2
892 HB2 HC 0.000 2
893 CG C2 0.000 3
894 HG1 HC 0.000 3
895 HG2 HC 0.000 3
896 CD C2 0.000 4
897 HD1 HC 0.000 4
898 HD2 HC 0.000 4
899 CE C2 0.127 5
900 HE1 HC 0.000 5
901 HE2 HC 0.000 5
902 NZ NL 0.129 5
903 HZ1 H 0.248 5
904 HZ2 H 0.248 5
905 HZ3 H 0.248 5
906 C C 0.380 6
907 O O -0.380 6
908 [ bonds ]
909 N H
910 N CA
911 CA HA
912 CA CB
913 CA C
914 CB HB1
915 CB HB2
916 CB CG
917 CG HG1
918 CG HG2
919 CG CD
920 CD HD1
921 CD HD2
922 CD CE
923 CE HE1
924 CE HE2
925 CE NZ
926 NZ HZ1
927 NZ HZ2
928 NZ HZ3
929 C O
930 -C N
931 [ impropers ]
932 N -C CA H
933 -C -CA N -O
934 CA N C CB
936 [ MET ]
937 [ atoms ]
938 N N -0.280 0
939 H H 0.280 0
940 CA C1 0.000 1
941 HA HC 0.000 1
942 CB C2 0.000 2
943 HB1 HC 0.000 2
944 HB2 HC 0.000 2
945 CG C2 0.000 3
946 HG1 HC 0.000 3
947 HG2 HC 0.000 3
948 SD S 0.000 4
949 CE C3 0.000 5
950 HE1 HC 0.000 5
951 HE2 HC 0.000 5
952 HE3 HC 0.000 5
953 C C 0.380 6
954 O O -0.380 6
955 [ bonds ]
956 N H
957 N CA
958 CA HA
959 CA CB
960 CA C
961 CB HB1
962 CB HB2
963 CB CG
964 CG HG1
965 CG HG2
966 CG SD
967 SD CE
968 CE HE1
969 CE HE2
970 CE HE3
971 C O
972 -C N
973 [ impropers ]
974 N -C CA H
975 -C -CA N -O
976 CA N C CB
978 [ NAC ]
979 [ atoms ]
980 N N -0.280 0
981 H H 0.280 0
982 CA C3 0.000 1
983 HA1 HC 0.000 1
984 HA2 HC 0.000 1
985 HA3 HC 0.000 1
986 [ bonds ]
987 N H
988 N CA
989 CA HA1
990 CA HA2
991 CA HA3
992 -C N
993 [ impropers ]
994 N -C CA H
996 [ NH2 ]
997 [ atoms ]
998 N NT -0.830 0
999 H1 H 0.415 0
1000 H2 H 0.415 0
1001 [ bonds ]
1002 -C N
1003 N H1
1004 N H2
1005 [ impropers ]
1006 -C H1 H2 N
1007 -C -O N -CA
1009 [ PHE ]
1010 [ atoms ]
1011 N N -0.280 0
1012 H H 0.280 0
1013 CA C1 0.000 1
1014 HA HC 0.000 1
1015 CB C2 0.000 2
1016 HB1 HC 0.000 2
1017 HB2 HC 0.000 2
1018 CG CB 0.000 3
1019 CD1 CR6 -0.140 4
1020 HD1 HCR 0.140 4
1021 CD2 CR6 -0.140 5
1022 HD2 HCR 0.140 5
1023 CE1 CR6 -0.140 6
1024 HE1 HCR 0.140 6
1025 CE2 CR6 -0.140 7
1026 HE2 HCR 0.140 7
1027 CZ CR6 -0.140 8
1028 HZ HCR 0.140 8
1029 C C 0.380 9
1030 O O -0.380 9
1031 [ bonds ]
1032 N H
1033 N CA
1034 CA HA
1035 CA CB
1036 CA C
1037 CB HB1
1038 CB HB2
1039 CB CG
1040 CG CD1
1041 CG CD2
1042 CD1 HD1
1043 CD1 CE1
1044 CD2 HD2
1045 CD2 CE2
1046 CE1 HE1
1047 CE1 CZ
1048 CE2 HE2
1049 CE2 CZ
1050 CZ HZ
1051 C O
1052 -C N
1053 [ impropers ]
1054 N -C CA H
1055 CA N C CB
1056 CG CD1 CD2 CB
1057 CD2 CG CD1 CE1
1058 CD1 CG CD2 CE2
1059 CG CD1 CE1 CZ
1060 CG CD2 CE2 CZ
1061 CD1 CE1 CZ CE2
1062 CD2 CE2 CZ CE1
1063 CD1 CE1 CG HD1
1064 CE1 CZ CD1 HE1
1065 CZ CE2 CE1 HZ
1066 CE2 CD2 CZ HE2
1067 CD2 CG CE2 HD2
1068 -C -CA N -O
1070 [ PRO ]
1071 [ atoms ]
1072 N N 0.000 0
1073 CA C1 0.000 1
1074 HA HC 0.000 1
1075 CB C2 0.000 2
1076 HB1 HC 0.000 2
1077 HB2 HC 0.000 2
1078 CG C2 0.000 3
1079 HG1 HC 0.000 3
1080 HG2 HC 0.000 3
1081 CD C2 0.000 4
1082 HD1 HC 0.000 4
1083 HD2 HC 0.000 4
1084 C C 0.380 5
1085 O O -0.380 5
1086 [ bonds ]
1087 N CA
1088 CA HA
1089 CA CB
1090 CA C
1091 CB HB1
1092 CB HB2
1093 CB CG
1094 CG HG1
1095 CG HG2
1096 CG CD
1097 CD HD1
1098 CD HD2
1099 CD N
1100 C O
1101 -C N
1102 [ impropers ]
1103 N -C CA CD
1104 -C -CA N -O
1105 CA N C CB
1107 [ SER ]
1108 [ atoms ]
1109 N N -0.280 0
1110 H H 0.280 0
1111 CA C1 0.000 1
1112 HA HC 0.000 1
1113 CB C2 0.150 2
1114 HB1 HC 0.000 2
1115 HB2 HC 0.000 2
1116 OG OA -0.548 2
1117 HG HO 0.398 2
1118 C C 0.380 3
1119 O O -0.380 3
1120 [ bonds ]
1121 N H
1122 N CA
1123 CA HA
1124 CA CB
1125 CA C
1126 CB HB1
1127 CB HB2
1128 CB OG
1129 OG HG
1130 C O
1131 -C N
1132 [ impropers ]
1133 N -C CA H
1134 -C -CA N -O
1135 CA N C CB
1137 [ THR ]
1138 [ atoms ]
1139 N N -0.280 0
1140 H H 0.280 0
1141 CA C1 0.000 1
1142 HA HC 0.000 1
1143 CB C1 0.150 2
1144 HB HC 0.000 2
1145 OG1 OA -0.548 2
1146 HG1 HO 0.398 2
1147 CG2 C3 0.000 3
1148 HG21 HC 0.000 3
1149 HG22 HC 0.000 3
1150 HG23 HC 0.000 3
1151 C C 0.380 4
1152 O O -0.380 4
1153 [ bonds ]
1154 N H
1155 N CA
1156 CA HA
1157 CA CB
1158 CA C
1159 CB HB
1160 CB OG1
1161 CB CG2
1162 OG1 HG1
1163 CG2 HG21
1164 CG2 HG22
1165 CG2 HG23
1166 C O
1167 -C N
1168 [ impropers ]
1169 N -C CA H
1170 -C -CA N -O
1171 CA N C CB
1172 CB OG1 CG2 CA
1174 [ TRP ]
1175 [ atoms ]
1176 N N -0.280 0
1177 H H 0.280 0
1178 CA C1 0.000 1
1179 HA HC 0.000 1
1180 CB C2 0.000 2
1181 HB1 HC 0.000 2
1182 HB2 HC 0.000 2
1183 CG CB -0.140 3
1184 CD1 CR5 -0.140 3
1185 HD1 HCR 0.140 3
1186 CD2 CB 0.000 3
1187 NE1 NR5* -0.050 3
1188 HE1 H 0.190 3
1189 CE2 CB 0.000 4
1190 CE3 CR6 -0.140 5
1191 HE3 HCR 0.140 5
1192 CZ2 CR6 -0.140 6
1193 HZ2 HCR 0.140 6
1194 CZ3 CR6 -0.140 7
1195 HZ3 HCR 0.140 7
1196 CH2 CR6 -0.140 8
1197 HH2 HCR 0.140 8
1198 C C 0.380 9
1199 O O -0.380 9
1200 [ bonds ]
1201 N H
1202 N CA
1203 CA HA
1204 CA CB
1205 CA C
1206 CB HB1
1207 CB HB2
1208 CB CG
1209 CG CD1
1210 CG CD2
1211 CD1 HD1
1212 CD1 NE1
1213 CD2 CE2
1214 CD2 CE3
1215 NE1 HE1
1216 NE1 CE2
1217 CE2 CZ2
1218 CE3 HE3
1219 CE3 CZ3
1220 CZ2 HZ2
1221 CZ2 CH2
1222 CZ3 HZ3
1223 CZ3 CH2
1224 CH2 HH2
1225 C O
1226 -C N
1227 [ impropers ]
1228 N -C CA H
1229 CA N C CB
1230 CG CD1 CD2 CB
1231 CD2 CG CD1 NE1
1232 CD1 CG CD2 CE2
1233 CG CD1 NE1 CE2
1234 CG CD2 CE2 NE1
1235 CD1 NE1 CE2 CD2
1236 NE1 CD1 CE2 HE1
1237 CD1 CG NE1 HD1
1238 CD2 CE2 CE3 CG
1239 CE2 CD2 CZ2 NE1
1240 CE3 CD2 CE2 CZ2
1241 CD2 CE2 CZ2 CH2
1242 CE2 CD2 CE3 CZ3
1243 CE2 CZ2 CH2 CZ3
1244 CD2 CE3 CZ3 CH2
1245 CE3 CZ3 CH2 CZ2
1246 CE3 CD2 CZ3 HE3
1247 CZ3 CE3 CH2 HZ3
1248 CH2 CZ3 CZ2 HH2
1249 CZ2 CH2 CE2 HZ2
1250 -C -CA N -O
1252 [ TYR ]
1253 [ atoms ]
1254 N N -0.280 0
1255 H H 0.280 0
1256 CA C1 0.000 1
1257 HA HC 0.000 1
1258 CB C2 0.000 2
1259 HB1 HC 0.000 2
1260 HB2 HC 0.000 2
1261 CG CB 0.000 3
1262 CD1 CR6 -0.140 4
1263 HD1 HCR 0.140 4
1264 CD2 CR6 -0.140 5
1265 HD2 HCR 0.140 5
1266 CE1 CR6 -0.140 6
1267 HE1 HCR 0.140 6
1268 CE2 CR6 -0.140 7
1269 HE2 HCR 0.140 7
1270 CZ CB 0.150 8
1271 OH OA -0.548 8
1272 HH HO 0.398 8
1273 C C 0.380 9
1274 O O -0.380 9
1275 [ bonds ]
1276 N H
1277 N CA
1278 CA HA
1279 CA CB
1280 CA C
1281 CB HB1
1282 CB HB2
1283 CB CG
1284 CG CD1
1285 CG CD2
1286 CD1 HD1
1287 CD1 CE1
1288 CD2 HD2
1289 CD2 CE2
1290 CE1 HE1
1291 CE1 CZ
1292 CE2 HE2
1293 CE2 CZ
1294 CZ OH
1295 OH HH
1296 C O
1297 -C N
1298 [ impropers ]
1299 N -C CA H
1300 CA N C CB
1301 CG CD1 CD2 CB
1302 CD2 CG CD1 CE1
1303 CD1 CG CD2 CE2
1304 CG CD1 CE1 CZ
1305 CG CD2 CE2 CZ
1306 CD1 CE1 CZ CE2
1307 CD2 CE2 CZ CE1
1308 CD1 CE1 CG HD1
1309 CE1 CD1 CZ HE1
1310 CZ CE1 CE2 OH
1311 CE2 CZ CD2 HE2
1312 CD2 CE2 CG HD2
1313 -C -CA N -O
1315 [ VAL ]
1316 [ atoms ]
1317 N N -0.280 0
1318 H H 0.280 0
1319 CA C1 0.000 1
1320 HA HC 0.000 1
1321 CB C1 0.000 2
1322 HB HC 0.000 2
1323 CG1 C3 0.000 3
1324 HG11 HC 0.000 3
1325 HG12 HC 0.000 3
1326 HG13 HC 0.000 3
1327 CG2 C3 0.000 4
1328 HG21 HC 0.000 4
1329 HG22 HC 0.000 4
1330 HG23 HC 0.000 4
1331 C C 0.380 5
1332 O O -0.380 5
1333 [ bonds ]
1334 N H
1335 N CA
1336 CA HA
1337 CA CB
1338 CA C
1339 CB HB
1340 CB CG1
1341 CB CG2
1342 CG1 HG11
1343 CG1 HG12
1344 CG1 HG13
1345 CG2 HG21
1346 CG2 HG22
1347 CG2 HG23
1348 C O
1349 -C N
1350 [ impropers ]
1351 N -C CA H
1352 -C -CA N -O
1353 CA N C CB
1354 CB CG2 CG1 CA
1356 [ HEME ]
1357 [ atoms ]
1358 FE FE 0.400 0
1359 NA NP -0.100 0
1360 NB NP -0.100 0
1361 NC NP -0.100 0
1362 ND NP -0.100 0
1363 CHA CR61 0.000 1
1364 HHA HC 0.000 1
1365 C1A CHE 0.000 2
1366 C2A CHE 0.000 3
1367 C3A CHE 0.000 4
1368 C4A CHE 0.000 5
1369 CMA C3 0.000 6
1370 HMA1 HC 0 6
1371 HMA2 HC 0 6
1372 HMA3 HC 0 6
1373 CAA C2 0.000 7
1374 HAA1 HC 0 7
1375 HAA2 HC 0 7
1376 CBA C2 0.000 8
1377 HBA1 HC 0 8
1378 HBA2 HC 0 8
1379 CGA C 0.270 9
1380 O1A OM -0.635 9
1381 O2A OM -0.635 9
1382 H2A H 0 9
1383 CHB CR61 0.000 10
1384 HHB HC 0.000 10
1385 C1B CHE 0.000 11
1386 C2B CHE 0.000 12
1387 H2B HC 0 12
1388 C3B CHE 0.000 13
1389 C4B CHE 0.000 14
1390 CMB C3 0.000 15
1391 HMB1 HC 0 15
1392 HMB2 HC 0 15
1393 HMB3 HC 0 15
1394 CAB CR61 0.000 16
1395 HAB1 HC 0.000 16
1396 HAB2 HC 0.000 16
1397 CBB C2 0.000 17
1398 HBB1 HC 0.000 17
1399 HBB2 HC 0.000 17
1400 HBB3 HC 0.000 17
1401 CHC CR61 0.000 18
1402 HHC HC 0.000 18
1403 C1C CHE 0.000 19
1404 C2C CHE 0.000 20
1405 H2C HC 0 20
1406 C3C CHE 0.000 21
1407 C4C CHE 0.000 22
1408 CMC C3 0.000 23
1409 HMC1 HC 0 23
1410 HMC2 HC 0 23
1411 HMC3 HC 0 23
1412 CAC CR61 0.000 24
1413 HAC1 HC 0 24
1414 HAC2 HC 0 24
1415 CBC C3 0.000 25
1416 HBC1 HC 0 25
1417 HBC2 HC 0 25
1418 HBC3 HC 0 25
1419 CHD CR61 0.000 26
1420 HHD HC 0.000 26
1421 C1D CHE 0.000 27
1422 C2D CHE 0.000 28
1423 C3D CHE 0.000 29
1424 C4D CHE 0.000 30
1425 CMD C3 0.000 31
1426 HMD1 HC 0 31
1427 HMD2 HC 0 31
1428 HMD3 HC 0 31
1429 CAD C2 0.000 32
1430 HAD1 HC 0 32
1431 HAD2 HC 0 32
1432 CBD C2 0.000 33
1433 HBD1 HC 0 33
1434 HBD2 HC 0 33
1435 CGD C 0.270 34
1436 O1D OM -0.635 34
1437 O2D OM -0.635 34
1438 H2D H 0 34
1439 [ bonds ]
1440 FE NA
1441 FE NB
1442 FE NC
1443 FE ND
1444 NA C1A
1445 C1A C2A
1446 C2A C3A
1447 C3A C4A
1448 NA C4A
1449 C2A CAA
1450 CAA CBA
1451 CBA CGA
1452 CGA O1A
1453 CGA O2A
1454 C3A CMA
1455 CMA HMA1
1456 CMA HMA2
1457 CMA HMA3
1458 C4A CHB
1459 CHB C1B
1460 NB C1B
1461 C1B C2B
1462 C2B C3B
1463 C3B C4B
1464 NB C4B
1465 C2B CMB
1466 CMB HMB1
1467 CMB HMB2
1468 CMB HMB3
1469 C3B CAB
1470 CAB CBB
1471 C4B CHC
1472 CHC C1C
1473 NC C1C
1474 C1C C2C
1475 C2C C3C
1476 C3C C4C
1477 NC C4C
1478 C2C CMC
1479 CMC HMC1
1480 CMC HMC2
1481 CMC HMC3
1482 C3C CAC
1483 CAC CBC
1484 C4C CHD
1485 CHD C1D
1486 ND C1D
1487 C1D C2D
1488 C2D C3D
1489 C3D C4D
1490 ND C4D
1491 C2D CMD
1492 CMD HMD1
1493 CMD HMD2
1494 CMD HMD3
1495 C3D CAD
1496 CAD CBD
1497 CBD CGD
1498 CGD O1D
1499 CGD O2D
1500 CHA C4D
1501 CHA C1A
1502 [ angles ]
1503 ; ai aj ak
1504 NA FE NC ANG_180_0
1505 NB FE ND ANG_180_0
1506 [ dihedrals ]
1507 ; ai aj ak al
1508 ND FE NA C1A DIH_0_0_2
1509 NA FE NB C1B DIH_0_0_2
1510 NB FE NC C1C DIH_0_0_2
1511 NC FE ND C1D DIH_0_0_2
1512 FE NA C1A CHA DIH_0_0_2
1513 FE NA C4A C3A DIH_0_0_2
1514 FE NB C1B CHB DIH_0_0_2
1515 FE NB C4B C3B DIH_0_0_2
1516 FE NC C1C CHC DIH_0_0_2
1517 FE NC C4C C3C DIH_0_0_2
1518 FE ND C1D CHD DIH_0_0_2
1519 FE ND C4D CHA DIH_0_0_2
1520 NA C1A C2A C3A DIH_0_0_2
1521 C1A C2A C3A C4A DIH_0_0_2
1522 C2A C3A C4A NA DIH_0_0_2
1523 NB C1B C2B C3B DIH_0_0_2
1524 C1B C2B C3B C4B DIH_0_0_2
1525 C2B C3B C4B NB DIH_0_0_2
1526 NC C1C C2C C3C DIH_0_0_2
1527 C1C C2C C3C C4C DIH_0_0_2
1528 C2C C3C C4C NC DIH_0_0_2
1529 ND C1D C2D C3D DIH_0_0_2
1530 C1D C2D C3D C4D DIH_0_0_2
1531 C2D C3D C4D ND DIH_0_0_2
1532 [ impropers ]
1533 FE C1A C4A NA
1534 FE C1B C4B NB
1535 FE C1C C4C NC
1536 FE C1D C4D ND
1537 CHA NA C2A C1A
1538 CHB NA C3A C4A
1539 CHB NB C2B C1B
1540 CHC NB C3B C4B
1541 CHC NC C2C C1C
1542 CHD NC C3C C4C
1543 CHD ND C2D C1D
1544 CHA ND C3D C4D
1545 C2A C1A C3A CAA
1546 C3A C2A C4A CMA
1547 C2B C1B C3B CMB
1548 C3B C2B C4B CAB
1549 C2C C1C C3C CMC
1550 C3C C2C C4C CAC
1551 C2D C1D C3D CMD
1552 C3D C2D C4D CAD
1553 CBA O1A O2A CGA
1554 CBD O1D O2D CGD
1556 [ OCT ]
1557 [ atoms ]
1558 C1 C3 0.0 0
1559 H11 HC 0.0 0
1560 H12 HC 0.0 0
1561 H13 HC 0.0 0
1562 C2 C2 0.0 1
1563 H21 HC 0.0 1
1564 H22 HC 0.0 1
1565 C3 C2 0.0 2
1566 H31 HC 0.0 2
1567 H32 HC 0.0 2
1568 C4 C2 0.0 3
1569 H41 HC 0.0 3
1570 H42 HC 0.0 3
1571 C5 C2 0.0 4
1572 H51 HC 0.0 4
1573 H52 HC 0.0 4
1574 C6 C2 0.0 5
1575 H61 HC 0.0 5
1576 H62 HC 0.0 5
1577 C7 C2 0.0 6
1578 H71 HC 0.0 6
1579 H72 HC 0.0 6
1580 C8 C2 0.15 7
1581 H81 HC 0.0 7
1582 H82 HC 0.0 7
1583 O9 OA -0.548 7
1584 H10 HO 0.398 7
1586 [ bonds ]
1587 C1 H11
1588 C1 H12
1589 C1 H13
1590 C1 C2
1591 C2 H21
1592 C2 H22
1593 C2 C3
1594 C3 H31
1595 C3 H32
1596 C3 C4
1597 C4 H41
1598 C4 H42
1599 C4 C5
1600 C5 H51
1601 C5 H52
1602 C5 C6
1603 C6 H61
1604 C6 H62
1605 C6 C7
1606 C7 H71
1607 C7 H72
1608 C7 C8
1609 C8 H81
1610 C8 H82
1611 C8 O9
1612 O9 H10
1615 [ ZN ]
1616 [ atoms ]
1617 ZN ZN 2.000 0
1619 [ CA ]
1620 [ atoms ]
1621 CA CA 2.000 0