| blob | 20e955c73f475ac90c35693263b952a35538e343 |
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 ; 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 [ ACE ]
45 [ atoms ]
46 CA C3 0.000 1
47 HA1 HC 0.000 1
48 HA2 HC 0.000 1
49 HA3 HC 0.000 1
50 C C 0.380 2
51 O O -0.380 2
52 [ bonds ]
53 CA HA1
54 CA HA2
55 CA HA3
56 CA C
57 C O
59 [ ALA ]
60 [ atoms ]
61 N N -0.280 0
62 H H 0.280 0
63 CA C1 0.000 1
64 HA HC 0.000 1
65 CB C3 0.000 2
66 HB1 HC 0.000 2
67 HB2 HC 0.000 2
68 HB3 HC 0.000 2
69 C C 0.380 3
70 O O -0.380 3
71 [ bonds ]
72 N H
73 N CA
74 CA HA
75 CA CB
76 CA C
77 CB HB1
78 CB HB2
79 CB HB3
80 C O
81 -C N
82 [ impropers ]
83 N -C CA H
84 -C -CA N -O
85 CA N C CB
87 [ ARG ]
88 [ atoms ]
89 N N -0.280 0
90 H H 0.280 0
91 CA C1 0.000 1
92 HA HC 0.000 1
93 CB C2 0.000 2
94 HB1 HC 0.000 2
95 HB2 HC 0.000 2
96 CG C2 0.000 3
97 HG1 HC 0.000 3
98 HG2 HC 0.000 3
99 CD C2 0.090 4
100 HD1 HC 0.000 4
101 HD2 HC 0.000 4
102 NE NE -0.110 4
103 HE H 0.240 4
104 CZ C 0.340 4
105 NH1 NZ -0.260 4
106 HH11 H 0.240 4
107 HH12 H 0.240 4
108 NH2 NZ -0.260 4
109 HH21 H 0.240 4
110 HH22 H 0.240 4
111 C C 0.380 5
112 O O -0.380 5
113 [ bonds ]
114 N H
115 N CA
116 CA HA
117 CA CB
118 CA C
119 CB HB1
120 CB HB2
121 CB CG
122 CG HG1
123 CG HG2
124 CG CD
125 CD HD1
126 CD HD2
127 CD NE
128 NE HE
129 NE CZ
130 CZ NH1
131 CZ NH2
132 NH1 HH11
133 NH1 HH12
134 NH2 HH21
135 NH2 HH22
136 C O
137 -C N
138 [ impropers ]
139 N -C CA H
140 -C -CA N -O
141 CA N C CB
142 NE CD CZ HE
143 CZ NH1 NH2 NE
144 NH1 HH11 HH12 CZ
145 NH2 HH21 HH22 CZ
147 [ ASN ]
148 [ atoms ]
149 N N -0.280 0
150 H H 0.280 0
151 CA C1 0.000 1
152 HA HC 0.000 1
153 CB C2 0.000 2
154 HB1 HC 0.000 2
155 HB2 HC 0.000 2
156 CG C 0.380 3
157 OD1 O -0.380 3
158 ND2 NT -0.830 4
159 HD21 H 0.415 4
160 HD22 H 0.415 4
161 C C 0.380 5
162 O O -0.380 5
163 [ bonds ]
164 N H
165 N CA
166 CA HA
167 CA CB
168 CA C
169 CB HB1
170 CB HB2
171 CB CG
172 CG OD1
173 CG ND2
174 ND2 HD21
175 ND2 HD22
176 C O
177 -C N
178 [ impropers ]
179 N -C CA H
180 -C -CA N -O
181 CA N C CB
182 CG OD1 ND2 CB
183 ND2 HD21 HD22 CG
185 [ ASP ]
186 [ atoms ]
187 N N -0.280 0
188 H H 0.280 0
189 CA C1 0.000 1
190 HA HC 0.000 1
191 CB C2 0.000 2
192 HB1 HC 0.000 2
193 HB2 HC 0.000 2
194 CG C 0.270 3
195 OD1 OM -0.635 3
196 OD2 OM -0.635 3
197 C C 0.380 4
198 O O -0.380 4
199 [ bonds ]
200 N H
201 N CA
202 CA HA
203 CA CB
204 CA C
205 CB HB1
206 CB HB2
207 CB CG
208 CG OD1
209 CG OD2
210 C O
211 -C N
212 [ impropers ]
213 N -C CA H
214 -C -CA N -O
215 CA N C CB
216 CG OD1 OD2 CB
218 [ ASPH ]
219 [ atoms ]
220 N N -0.280 0
221 H H 0.280 0
222 CA C1 0.000 1
223 HA HC 0.000 1
224 CB C2 0.000 2
225 HB1 HC 0.000 2
226 HB2 HC 0.000 2
227 CG C 0.530 3
228 OD1 O -0.380 3
229 OD2 OA -0.548 3
230 HD2 HO 0.398 3
231 C C 0.380 4
232 O O -0.380 4
233 [ bonds ]
234 N H
235 N CA
236 CA HA
237 CA CB
238 CA C
239 CB HB1
240 CB HB2
241 CB CG
242 CG OD1
243 CG OD2
244 OD2 HD2
245 C O
246 -C N
247 [ impropers ]
248 N -C CA H
249 -C -CA N -O
250 CA N C CB
251 CG OD1 OD2 CB
253 [ CYS2 ]
254 [ atoms ]
255 N N -0.280 0
256 H H 0.280 0
257 CA C1 0.000 1
258 HA HC 0.000 1
259 CB C2 0.000 2
260 HB1 HC 0.000 2
261 HB2 HC 0.000 2
262 SG S 0.000 3
263 C C 0.380 4
264 O O -0.380 4
265 [ bonds ]
266 N H
267 N CA
268 CA HA
269 CA CB
270 CA C
271 CB HB1
272 CB HB2
273 CB SG
274 C O
275 -C N
276 [ impropers ]
277 N -C CA H
278 -C -CA N -O
279 CA N C CB
281 [ CYSH ]
282 [ atoms ]
283 N N -0.280 0
284 H H 0.280 0
285 CA C1 0.000 1
286 HA HC 0.000 1
287 CB C2 0.000 2
288 HB1 HC 0.000 2
289 HB2 HC 0.000 2
290 SG S -0.064 3
291 HG HS 0.064 3
292 C C 0.380 4
293 O O -0.380 4
294 [ bonds ]
295 N H
296 N CA
297 CA HA
298 CA CB
299 CA C
300 CB HB1
301 CB HB2
302 CB SG
303 SG HG
304 C O
305 -C N
306 [ impropers ]
307 N -C CA H
308 -C -CA N -O
309 CA N C CB
311 [ GLN ]
312 [ atoms ]
313 N N -0.280 0
314 H H 0.280 0
315 CA C1 0.000 1
316 HA HC 0.000 1
317 CB C2 0.000 2
318 HB1 HC 0.000 2
319 HB2 HC 0.000 2
320 CG C2 0.000 3
321 HG1 HC 0.000 3
322 HG2 HC 0.000 3
323 CD C 0.380 4
324 OE1 O -0.380 4
325 NE2 NT -0.830 5
326 HE21 H 0.415 5
327 HE22 H 0.415 5
328 C C 0.380 6
329 O O -0.380 6
330 [ bonds ]
331 N H
332 N CA
333 CA HA
334 CA CB
335 CA C
336 CB HB1
337 CB HB2
338 CB CG
339 CG HG1
340 CG HG2
341 CG CD
342 CD OE1
343 CD NE2
344 NE2 HE21
345 NE2 HE22
346 C O
347 -C N
348 [ impropers ]
349 N -C CA H
350 CA N C CB
351 CD OE1 NE2 CG
352 NE2 HE21 HE22 CD
353 -C -CA N -O
355 [ GLU ]
356 [ atoms ]
357 N N -0.280 0
358 H H 0.280 0
359 CA C1 0.000 1
360 HA HC 0.000 1
361 CB C2 0.000 2
362 HB1 HC 0.000 2
363 HB2 HC 0.000 2
364 CG C2 0.000 3
365 HG1 HC 0.000 3
366 HG2 HC 0.000 3
367 CD C 0.270 4
368 OE1 OM -0.635 4
369 OE2 OM -0.635 4
370 C C 0.380 5
371 O O -0.380 5
372 [ bonds ]
373 N H
374 N CA
375 CA HA
376 CA CB
377 CA C
378 CB HB1
379 CB HB2
380 CB CG
381 CG HG1
382 CG HG2
383 CG CD
384 CD OE1
385 CD OE2
386 C O
387 -C N
388 [ impropers ]
389 N -C CA H
390 CA N C CB
391 CD OE1 OE2 CG
392 -C -CA N -O
394 [ GLUH ]
395 [ atoms ]
396 N N -0.280 0
397 H H 0.280 0
398 CA C1 0.000 1
399 HA HC 0.000 1
400 CB C2 0.000 2
401 HB1 HC 0.000 2
402 HB2 HC 0.000 2
403 CG C2 0.000 3
404 HG1 HC 0.000 3
405 HG2 HC 0.000 3
406 CD C 0.530 4
407 OE1 O -0.380 4
408 OE2 OA -0.548 4
409 HE2 HO 0.398 4
410 C C 0.380 5
411 O O -0.380 5
412 [ bonds ]
413 N H
414 N CA
415 CA HA
416 CA CB
417 CB CA
418 CB HB1
419 CB HB2
420 CB CG
421 CG HG1
422 CG HG2
423 CG CD
424 CD OE1
425 CD OE2
426 OE2 HE2
427 C O
428 -C N
429 [ impropers ]
430 N -C CA H
431 CA N C CB
432 CD OE1 OE2 CG
433 -C -CA N -O
435 [ GLY ]
436 [ atoms ]
437 N N -0.280 0
438 H H 0.280 0
439 CA C2 0.000 1
440 HA1 HC 0.000 1
441 HA2 HC 0.000 1
442 C C 0.380 2
443 O O -0.380 2
444 [ bonds ]
445 N H
446 N CA
447 CA HA1
448 CA HA2
449 CA C
450 C O
451 -C N
452 [ impropers ]
453 N -C CA H
454 -C -CA N -O
456 [ HIS1 ]
457 [ atoms ]
458 N N -0.280 0
459 H H 0.280 0
460 CA C1 0.000 1
461 HA HC 0.000 1
462 CB C2 0.000 2
463 HB1 HC 0.000 2
464 HB2 HC 0.000 2
465 CG CB 0.000 3
466 ND1 NR5* 0.000 3
467 HD1 H 0.190 3
468 CD2 CR5 0.130 3
469 HD2 HC 0.000 3
470 CE1 CR5 0.260 3
471 HE1 HC 0.000 3
472 NE2 NR5* -0.580 3
473 C C 0.380 4
474 O O -0.380 4
475 [ bonds ]
476 N H
477 N CA
478 CA HA
479 CA CB
480 CA C
481 CB HB1
482 CB HB2
483 CB CG
484 CG ND1
485 CG CD2
486 ND1 HD1
487 ND1 CE1
488 CD2 HD2
489 CD2 NE2
490 CE1 HE1
491 CE1 NE2
492 C O
493 -C N
494 [ impropers ]
495 N -C CA H
496 CA N C CB
497 CG ND1 CD2 CB
498 CD2 CG ND1 CE1
499 ND1 CG CD2 NE2
500 CG ND1 CE1 NE2
501 CG CD2 NE2 CE1
502 CD2 NE2 CE1 ND1
503 ND1 CG CE1 HD1
504 CE1 ND1 NE2 HE1
505 CD2 CG NE2 HD2
506 -C -CA N -O
508 [ HISA ]
509 [ atoms ]
510 N N -0.280 0
511 H H 0.280 0
512 CA C1 0.000 1
513 HA HC 0.000 1
514 CB C2 0.000 2
515 HB1 HC 0.000 2
516 HB2 HC 0.000 2
517 CG CB 0.000 3
518 ND1 NR5* 0.000 3
519 HD1 H 0.190 3
520 CD2 CR5 0.130 3
521 HD2 HC 0.000 3
522 CE1 CR5 0.260 3
523 HE1 HC 0.000 3
524 NE2 NR5 -0.580 3
525 C C 0.380 4
526 O O -0.380 4
527 [ bonds ]
528 N H
529 N CA
530 CA HA
531 CA CB
532 CA C
533 CB HB1
534 CB HB2
535 CB CG
536 CG ND1
537 CG CD2
538 ND1 HD1
539 ND1 CE1
540 CD2 HD2
541 CD2 NE2
542 CE1 HE1
543 CE1 NE2
544 C O
545 -C N
546 [ impropers ]
547 N -C CA H
548 CA N C CB
549 CG ND1 CD2 CB
550 CD2 CG ND1 CE1
551 ND1 CG CD2 NE2
552 CG ND1 CE1 NE2
553 CG CD2 NE2 CE1
554 CD2 NE2 CE1 ND1
555 ND1 CG CE1 HD1
556 CD2 CG NE2 HD2
557 CE1 ND1 NE2 HE1
558 -C -CA N -O
560 [ HISB ]
561 [ atoms ]
562 N N -0.280 0
563 H H 0.280 0
564 CA C1 0.000 1
565 HA HC 0.000 1
566 CB C2 0.000 2
567 HB1 HC 0.000 2
568 HB2 HC 0.000 2
569 CG CB 0.130 3
570 ND1 NR5 -0.580 3
571 CD2 CR5 0.000 3
572 HD2 HC 0.000 3
573 CE1 CR5 0.260 3
574 HE1 HC 0.000 3
575 NE2 NR5* 0.000 3
576 HE2 H 0.190 3
577 C C 0.380 4
578 O O -0.380 4
579 [ bonds ]
580 N H
581 N CA
582 CA HA
583 CA CB
584 CA C
585 CB HB1
586 CB HB2
587 CB CG
588 CG ND1
589 CG CD2
590 ND1 CE1
591 CD2 HD2
592 CD2 NE2
593 CE1 HE1
594 CE1 NE2
595 NE2 HE2
596 C O
597 -C N
598 [ impropers ]
599 N -C CA H
600 CA N C CB
601 CG ND1 CD2 CB
602 CD2 CG ND1 CE1
603 ND1 CG CD2 NE2
604 CG ND1 CE1 NE2
605 CG CD2 NE2 CE1
606 CD2 NE2 CE1 ND1
607 CE1 ND1 NE2 HE1
608 NE2 CD2 CE1 HE2
609 CD2 CG NE2 HD2
610 -C -CA N -O
612 [ HISH ]
613 [ atoms ]
614 N N -0.280 0
615 H H 0.280 0
616 CA C1 0.000 1
617 HA HC 0.000 1
618 CB C2 0.000 2
619 HB1 HC 0.000 2
620 HB2 HC 0.000 2
621 CG CB -0.050 3
622 ND1 NR5* 0.380 3
623 HD1 H 0.300 3
624 CD2 CR5 0.000 3
625 HD2 HC 0.000 3
626 CE1 CR5 -0.240 3
627 HE1 HC 0.000 3
628 NE2 NR5* 0.310 3
629 HE2 H 0.300 3
630 C C 0.380 4
631 O O -0.380 4
632 [ bonds ]
633 N H
634 N CA
635 CA HA
636 CA CB
637 CA C
638 CB HB1
639 CB HB2
640 CB CG
641 CG ND1
642 CG CD2
643 ND1 HD1
644 ND1 CE1
645 CD2 HD2
646 CD2 NE2
647 CE1 HE1
648 CE1 NE2
649 NE2 HE2
650 C O
651 -C N
652 [ impropers ]
653 N -C CA H
654 CA N C CB
655 CG ND1 CD2 CB
656 CD2 CG ND1 CE1
657 ND1 CG CD2 NE2
658 CG ND1 CE1 NE2
659 CG CD2 NE2 CE1
660 CD2 NE2 CE1 ND1
661 ND1 CG CE1 HD1
662 CE1 ND1 NE2 HE1
663 NE2 CE1 CD2 HE2
664 CD2 CG NE2 HD2
665 -C -CA N -O
667 [ HOH ]
668 [ atoms ]
669 OW OW -0.820 0
670 HW1 HW 0.410 0
671 HW2 HW 0.410 0
672 [ bonds ]
673 OW HW1
674 OW HW2
676 [ HO4 ]
677 [ atoms ]
678 OW OWT4 0.0 0
679 HW1 H 0.52 0
680 HW2 H 0.52 0
681 HW3 IW -1.04 0
682 [ bonds ]
683 OW HW1
684 OW HW2
685 OW HW3
687 [ HYP ]
688 [ atoms ]
689 N N 0.000 0
690 CA C1 0.000 1
691 HA HC 0.000 1
692 CB C2 0.000 2
693 HB1 HC 0.000 2
694 HB2 HC 0.000 2
695 CG C1 0.150 3
696 HG HC 0.000 3
697 OD1 OA -0.548 3
698 HD1 HO 0.398 3
699 CD2 C2 0.000 4
700 HD1 HC 0.000 4
701 HD2 HC 0.000 4
702 C C 0.380 5
703 O O -0.380 5
704 [ bonds ]
705 N CA
706 CA C
707 C O
708 -C N
709 CA HA
710 CA CB
711 CB HB1
712 CB HB2
713 CB CG
714 CG HG
715 CG OD1
716 OD1 HD1
717 CG CD2
718 CD2 HD1
719 CD2 HD2
720 CD2 N
721 [ impropers ]
722 N -C CA CD2
723 -C -CA N -O
724 CA N C CB
725 CG CD2 CB OD1
727 [ ILE ]
728 [ atoms ]
729 N N -0.280 0
730 H H 0.280 0
731 CA C1 0.000 1
732 HA HC 0.000 1
733 CB C1 0.000 2
734 HB HC 0.000 2
735 CG1 C2 0.000 3
736 HG11 HC 0.000 3
737 HG12 HC 0.000 3
738 CG2 C3 0.000 4
739 HG21 HC 0.000 4
740 HG22 HC 0.000 4
741 HG23 HC 0.000 4
742 CD C3 0.000 5
743 HD1 HC 0.000 5
744 HD2 HC 0.000 5
745 HD3 HC 0.000 5
746 C C 0.380 6
747 O O -0.380 6
748 [ bonds ]
749 N H
750 N CA
751 CA HA
752 CA CB
753 CA C
754 CB HB
755 CB CG1
756 CB CG2
757 CG1 HG11
758 CG1 HG12
759 CG1 CD
760 CG2 HG21
761 CG2 HG22
762 CG2 HG23
763 CD HD1
764 CD HD2
765 CD HD3
766 C O
767 -C N
768 [ impropers ]
769 N -C CA H
770 -C -CA N -O
771 CA N C CB
772 CB CG1 CG2 CA
774 [ LEU ]
775 [ atoms ]
776 N N -0.280 0
777 H H 0.280 0
778 CA C1 0.000 1
779 HA HC 0.000 1
780 CB C2 0.000 2
781 HB1 HC 0.000 2
782 HB2 HC 0.000 2
783 CG C1 0.000 3
784 HG HC 0.000 3
785 CD1 C3 0.000 4
786 HD11 HC 0.000 4
787 HD12 HC 0.000 4
788 HD13 HC 0.000 4
789 CD2 C3 0.000 5
790 HD21 HC 0.000 5
791 HD22 HC 0.000 5
792 HD23 HC 0.000 5
793 C C 0.380 6
794 O O -0.380 6
795 [ bonds ]
796 N H
797 N CA
798 CA HA
799 CA CB
800 CA C
801 CB HB1
802 CB HB2
803 CB CG
804 CG HG
805 CG CD1
806 CG CD2
807 CD1 HD11
808 CD1 HD12
809 CD1 HD13
810 CD2 HD21
811 CD2 HD22
812 CD2 HD23
813 C O
814 -C N
815 [ impropers ]
816 N -C CA H
817 -C -CA N -O
818 CA N C CB
819 CG CD2 CD1 CB
821 [ LYS ]
822 [ atoms ]
823 N N -0.280 0
824 H H 0.280 0
825 CA C1 0.000 1
826 HA HC 0.000 1
827 CB C2 0.000 2
828 HB1 HC 0.000 2
829 HB2 HC 0.000 2
830 CG C2 0.000 3
831 HG1 HC 0.000 3
832 HG2 HC 0.000 3
833 CD C2 0.000 4
834 HD1 HC 0.000 4
835 HD2 HC 0.000 4
836 CE C2 0.000 5
837 HE1 HC 0.000 5
838 HE2 HC 0.000 5
839 NZ NL -0.830 5
840 HZ1 H 0.415 5
841 HZ2 H 0.415 5
842 C C 0.380 6
843 O O -0.380 6
844 [ bonds ]
845 N H
846 N CA
847 CA HA
848 CA CB
849 CA C
850 CB HB1
851 CB HB2
852 CB CG
853 CG HG1
854 CG HG2
855 CG CD
856 CD HD1
857 CD HD2
858 CD CE
859 CE HE1
860 CE HE2
861 CE NZ
862 NZ HZ1
863 NZ HZ2
864 C O
865 -C N
866 [ impropers ]
867 N -C CA H
868 NZ CE HZ2 NZ
869 -C -CA N -O
870 CA N C CB
871 NZ CE HZ2 HZ1
873 [ LYSH ]
874 [ atoms ]
875 N N -0.280 0
876 H H 0.280 0
877 CA C1 0.000 1
878 HA HC 0.000 1
879 CB C2 0.000 2
880 HB1 HC 0.000 2
881 HB2 HC 0.000 2
882 CG C2 0.000 3
883 HG1 HC 0.000 3
884 HG2 HC 0.000 3
885 CD C2 0.000 4
886 HD1 HC 0.000 4
887 HD2 HC 0.000 4
888 CE C2 0.127 5
889 HE1 HC 0.000 5
890 HE2 HC 0.000 5
891 NZ NL 0.129 5
892 HZ1 H 0.248 5
893 HZ2 H 0.248 5
894 HZ3 H 0.248 5
895 C C 0.380 6
896 O O -0.380 6
897 [ bonds ]
898 N H
899 N CA
900 CA HA
901 CA CB
902 CA C
903 CB HB1
904 CB HB2
905 CB CG
906 CG HG1
907 CG HG2
908 CG CD
909 CD HD1
910 CD HD2
911 CD CE
912 CE HE1
913 CE HE2
914 CE NZ
915 NZ HZ1
916 NZ HZ2
917 NZ HZ3
918 C O
919 -C N
920 [ impropers ]
921 N -C CA H
922 -C -CA N -O
923 CA N C CB
925 [ MET ]
926 [ atoms ]
927 N N -0.280 0
928 H H 0.280 0
929 CA C1 0.000 1
930 HA HC 0.000 1
931 CB C2 0.000 2
932 HB1 HC 0.000 2
933 HB2 HC 0.000 2
934 CG C2 0.000 3
935 HG1 HC 0.000 3
936 HG2 HC 0.000 3
937 SD S 0.000 4
938 CE C3 0.000 5
939 HE1 HC 0.000 5
940 HE2 HC 0.000 5
941 HE3 HC 0.000 5
942 C C 0.380 6
943 O O -0.380 6
944 [ bonds ]
945 N H
946 N CA
947 CA HA
948 CA CB
949 CA C
950 CB HB1
951 CB HB2
952 CB CG
953 CG HG1
954 CG HG2
955 CG SD
956 SD CE
957 CE HE1
958 CE HE2
959 CE HE3
960 C O
961 -C N
962 [ impropers ]
963 N -C CA H
964 -C -CA N -O
965 CA N C CB
967 [ NAC ]
968 [ atoms ]
969 N N -0.280 0
970 H H 0.280 0
971 CA C3 0.000 1
972 HA1 HC 0.000 1
973 HA2 HC 0.000 1
974 HA3 HC 0.000 1
975 [ bonds ]
976 N H
977 N CA
978 CA HA1
979 CA HA2
980 CA HA3
981 -C N
982 [ impropers ]
983 N -C CA H
985 [ NH2 ]
986 [ atoms ]
987 N NT -0.830 0
988 H1 H 0.415 0
989 H2 H 0.415 0
990 [ bonds ]
991 -C N
992 N H1
993 N H2
994 [ impropers ]
995 -C H1 H2 N
996 -C -O N -CA
998 [ PHE ]
999 [ atoms ]
1000 N N -0.280 0
1001 H H 0.280 0
1002 CA C1 0.000 1
1003 HA HC 0.000 1
1004 CB C2 0.000 2
1005 HB1 HC 0.000 2
1006 HB2 HC 0.000 2
1007 CG CB 0.000 3
1008 CD1 CR6 -0.140 4
1009 HD1 HCR 0.140 4
1010 CD2 CR6 -0.140 5
1011 HD2 HCR 0.140 5
1012 CE1 CR6 -0.140 6
1013 HE1 HCR 0.140 6
1014 CE2 CR6 -0.140 7
1015 HE2 HCR 0.140 7
1016 CZ CR6 -0.140 8
1017 HZ HCR 0.140 8
1018 C C 0.380 9
1019 O O -0.380 9
1020 [ bonds ]
1021 N H
1022 N CA
1023 CA HA
1024 CA CB
1025 CA C
1026 CB HB1
1027 CB HB2
1028 CB CG
1029 CG CD1
1030 CG CD2
1031 CD1 HD1
1032 CD1 CE1
1033 CD2 HD2
1034 CD2 CE2
1035 CE1 HE1
1036 CE1 CZ
1037 CE2 HE2
1038 CE2 CZ
1039 CZ HZ
1040 C O
1041 -C N
1042 [ impropers ]
1043 N -C CA H
1044 CA N C CB
1045 CG CD1 CD2 CB
1046 CD2 CG CD1 CE1
1047 CD1 CG CD2 CE2
1048 CG CD1 CE1 CZ
1049 CG CD2 CE2 CZ
1050 CD1 CE1 CZ CE2
1051 CD2 CE2 CZ CE1
1052 CD1 CE1 CG HD1
1053 CE1 CZ CD1 HE1
1054 CZ CE2 CE1 HZ
1055 CE2 CD2 CZ HE2
1056 CD2 CG CE2 HD2
1057 -C -CA N -O
1059 [ PRO ]
1060 [ atoms ]
1061 N N 0.000 0
1062 CA C1 0.000 1
1063 HA HC 0.000 1
1064 CB C2 0.000 2
1065 HB1 HC 0.000 2
1066 HB2 HC 0.000 2
1067 CG C2 0.000 3
1068 HG1 HC 0.000 3
1069 HG2 HC 0.000 3
1070 CD C2 0.000 4
1071 HD1 HC 0.000 4
1072 HD2 HC 0.000 4
1073 C C 0.380 5
1074 O O -0.380 5
1075 [ bonds ]
1076 N CA
1077 CA HA
1078 CA CB
1079 CA C
1080 CB HB1
1081 CB HB2
1082 CB CG
1083 CG HG1
1084 CG HG2
1085 CG CD
1086 CD HD1
1087 CD HD2
1088 CD N
1089 C O
1090 -C N
1091 [ impropers ]
1092 N -C CA CD
1093 -C -CA N -O
1094 CA N C CB
1096 [ SER ]
1097 [ atoms ]
1098 N N -0.280 0
1099 H H 0.280 0
1100 CA C1 0.000 1
1101 HA HC 0.000 1
1102 CB C2 0.150 2
1103 HB1 HC 0.000 2
1104 HB2 HC 0.000 2
1105 OG OA -0.548 2
1106 HG HO 0.398 2
1107 C C 0.380 3
1108 O O -0.380 3
1109 [ bonds ]
1110 N H
1111 N CA
1112 CA HA
1113 CA CB
1114 CA C
1115 CB HB1
1116 CB HB2
1117 CB OG
1118 OG HG
1119 C O
1120 -C N
1121 [ impropers ]
1122 N -C CA H
1123 -C -CA N -O
1124 CA N C CB
1126 [ THR ]
1127 [ atoms ]
1128 N N -0.280 0
1129 H H 0.280 0
1130 CA C1 0.000 1
1131 HA HC 0.000 1
1132 CB C1 0.150 2
1133 HB HC 0.000 2
1134 OG1 OA -0.548 2
1135 HG1 HO 0.398 2
1136 CG2 C3 0.000 3
1137 HG21 HC 0.000 3
1138 HG22 HC 0.000 3
1139 HG23 HC 0.000 3
1140 C C 0.380 4
1141 O O -0.380 4
1142 [ bonds ]
1143 N H
1144 N CA
1145 CA HA
1146 CA CB
1147 CA C
1148 CB HB
1149 CB OG1
1150 CB CG2
1151 OG1 HG1
1152 CG2 HG21
1153 CG2 HG22
1154 CG2 HG23
1155 C O
1156 -C N
1157 [ impropers ]
1158 N -C CA H
1159 -C -CA N -O
1160 CA N C CB
1161 CB OG1 CG2 CA
1163 [ TRP ]
1164 [ atoms ]
1165 N N -0.280 0
1166 H H 0.280 0
1167 CA C1 0.000 1
1168 HA HC 0.000 1
1169 CB C2 0.000 2
1170 HB1 HC 0.000 2
1171 HB2 HC 0.000 2
1172 CG CB -0.140 3
1173 CD1 CR5 -0.140 3
1174 HD1 HCR 0.140 3
1175 CD2 CB 0.000 3
1176 NE1 NR5* -0.050 3
1177 HE1 H 0.190 3
1178 CE2 CB 0.000 4
1179 CE3 CR6 -0.140 5
1180 HE3 HCR 0.140 5
1181 CZ2 CR6 -0.140 6
1182 HZ2 HCR 0.140 6
1183 CZ3 CR6 -0.140 7
1184 HZ3 HCR 0.140 7
1185 CH2 CR6 -0.140 8
1186 HH2 HCR 0.140 8
1187 C C 0.380 9
1188 O O -0.380 9
1189 [ bonds ]
1190 N H
1191 N CA
1192 CA HA
1193 CA CB
1194 CA C
1195 CB HB1
1196 CB HB2
1197 CB CG
1198 CG CD1
1199 CG CD2
1200 CD1 HD1
1201 CD1 NE1
1202 CD2 CE2
1203 CD2 CE3
1204 NE1 HE1
1205 NE1 CE2
1206 CE2 CZ2
1207 CE3 HE3
1208 CE3 CZ3
1209 CZ2 HZ2
1210 CZ2 CH2
1211 CZ3 HZ3
1212 CZ3 CH2
1213 CH2 HH2
1214 C O
1215 -C N
1216 [ impropers ]
1217 N -C CA H
1218 CA N C CB
1219 CG CD1 CD2 CB
1220 CD2 CG CD1 NE1
1221 CD1 CG CD2 CE2
1222 CG CD1 NE1 CE2
1223 CG CD2 CE2 NE1
1224 CD1 NE1 CE2 CD2
1225 NE1 CD1 CE2 HE1
1226 CD1 CG NE1 HD1
1227 CD2 CE2 CE3 CG
1228 CE2 CD2 CZ2 NE1
1229 CE3 CD2 CE2 CZ2
1230 CD2 CE2 CZ2 CH2
1231 CE2 CD2 CE3 CZ3
1232 CE2 CZ2 CH2 CZ3
1233 CD2 CE3 CZ3 CH2
1234 CE3 CZ3 CH2 CZ2
1235 CE3 CD2 CZ3 HE3
1236 CZ3 CE3 CH2 HZ3
1237 CH2 CZ3 CZ2 HH2
1238 CZ2 CH2 CE2 HZ2
1239 -C -CA N -O
1241 [ TYR ]
1242 [ atoms ]
1243 N N -0.280 0
1244 H H 0.280 0
1245 CA C1 0.000 1
1246 HA HC 0.000 1
1247 CB C2 0.000 2
1248 HB1 HC 0.000 2
1249 HB2 HC 0.000 2
1250 CG CB 0.000 3
1251 CD1 CR6 -0.140 4
1252 HD1 HCR 0.140 4
1253 CD2 CR6 -0.140 5
1254 HD2 HCR 0.140 5
1255 CE1 CR6 -0.140 6
1256 HE1 HCR 0.140 6
1257 CE2 CR6 -0.140 7
1258 HE2 HCR 0.140 7
1259 CZ CB 0.150 8
1260 OH OA -0.548 8
1261 HH HO 0.398 8
1262 C C 0.380 9
1263 O O -0.380 9
1264 [ bonds ]
1265 N H
1266 N CA
1267 CA HA
1268 CA CB
1269 CA C
1270 CB HB1
1271 CB HB2
1272 CB CG
1273 CG CD1
1274 CG CD2
1275 CD1 HD1
1276 CD1 CE1
1277 CD2 HD2
1278 CD2 CE2
1279 CE1 HE1
1280 CE1 CZ
1281 CE2 HE2
1282 CE2 CZ
1283 CZ OH
1284 OH HH
1285 C O
1286 -C N
1287 [ impropers ]
1288 N -C CA H
1289 CA N C CB
1290 CG CD1 CD2 CB
1291 CD2 CG CD1 CE1
1292 CD1 CG CD2 CE2
1293 CG CD1 CE1 CZ
1294 CG CD2 CE2 CZ
1295 CD1 CE1 CZ CE2
1296 CD2 CE2 CZ CE1
1297 CD1 CE1 CG HD1
1298 CE1 CD1 CZ HE1
1299 CZ CE1 CE2 OH
1300 CE2 CZ CD2 HE2
1301 CD2 CE2 CG HD2
1302 -C -CA N -O
1304 [ VAL ]
1305 [ atoms ]
1306 N N -0.280 0
1307 H H 0.280 0
1308 CA C1 0.000 1
1309 HA HC 0.000 1
1310 CB C1 0.000 2
1311 HB HC 0.000 2
1312 CG1 C3 0.000 3
1313 HG11 HC 0.000 3
1314 HG12 HC 0.000 3
1315 HG13 HC 0.000 3
1316 CG2 C3 0.000 4
1317 HG21 HC 0.000 4
1318 HG22 HC 0.000 4
1319 HG23 HC 0.000 4
1320 C C 0.380 5
1321 O O -0.380 5
1322 [ bonds ]
1323 N H
1324 N CA
1325 CA HA
1326 CA CB
1327 CA C
1328 CB HB
1329 CB CG1
1330 CB CG2
1331 CG1 HG11
1332 CG1 HG12
1333 CG1 HG13
1334 CG2 HG21
1335 CG2 HG22
1336 CG2 HG23
1337 C O
1338 -C N
1339 [ impropers ]
1340 N -C CA H
1341 -C -CA N -O
1342 CA N C CB
1343 CB CG2 CG1 CA
1345 [ HEME ]
1346 [ atoms ]
1347 FE FE 0.400 0
1348 NA NP -0.100 0
1349 NB NP -0.100 0
1350 NC NP -0.100 0
1351 ND NP -0.100 0
1352 CHA CR61 0.000 1
1353 HHA HC 0.000 1
1354 C1A CHE 0.000 2
1355 C2A CHE 0.000 3
1356 C3A CHE 0.000 4
1357 C4A CHE 0.000 5
1358 CMA C3 0.000 6
1359 HMA1 HC 0 6
1360 HMA2 HC 0 6
1361 HMA3 HC 0 6
1362 CAA C2 0.000 7
1363 HAA1 HC 0 7
1364 HAA2 HC 0 7
1365 CBA C2 0.000 8
1366 HBA1 HC 0 8
1367 HBA2 HC 0 8
1368 CGA C 0.270 9
1369 O1A OM -0.635 9
1370 O2A OM -0.635 9
1371 H2A H 0 9
1372 CHB CR61 0.000 10
1373 HHB HC 0.000 10
1374 C1B CHE 0.000 11
1375 C2B CHE 0.000 12
1376 H2B HC 0 12
1377 C3B CHE 0.000 13
1378 C4B CHE 0.000 14
1379 CMB C3 0.000 15
1380 HMB1 HC 0 15
1381 HMB2 HC 0 15
1382 HMB3 HC 0 15
1383 CAB CR61 0.000 16
1384 HAB1 HC 0.000 16
1385 HAB2 HC 0.000 16
1386 CBB C2 0.000 17
1387 HBB1 HC 0.000 17
1388 HBB2 HC 0.000 17
1389 HBB3 HC 0.000 17
1390 CHC CR61 0.000 18
1391 HHC HC 0.000 18
1392 C1C CHE 0.000 19
1393 C2C CHE 0.000 20
1394 H2C HC 0 20
1395 C3C CHE 0.000 21
1396 C4C CHE 0.000 22
1397 CMC C3 0.000 23
1398 HMC1 HC 0 23
1399 HMC2 HC 0 23
1400 HMC3 HC 0 23
1401 CAC CR61 0.000 24
1402 HAC1 HC 0 24
1403 HAC2 HC 0 24
1404 CBC C3 0.000 25
1405 HBC1 HC 0 25
1406 HBC2 HC 0 25
1407 HBC3 HC 0 25
1408 CHD CR61 0.000 26
1409 HHD HC 0.000 26
1410 C1D CHE 0.000 27
1411 C2D CHE 0.000 28
1412 C3D CHE 0.000 29
1413 C4D CHE 0.000 30
1414 CMD C3 0.000 31
1415 HMD1 HC 0 31
1416 HMD2 HC 0 31
1417 HMD3 HC 0 31
1418 CAD C2 0.000 32
1419 HAD1 HC 0 32
1420 HAD2 HC 0 32
1421 CBD C2 0.000 33
1422 HBD1 HC 0 33
1423 HBD2 HC 0 33
1424 CGD C 0.270 34
1425 O1D OM -0.635 34
1426 O2D OM -0.635 34
1427 H2D H 0 34
1428 [ bonds ]
1429 FE NA
1430 FE NB
1431 FE NC
1432 FE ND
1433 NA C1A
1434 C1A C2A
1435 C2A C3A
1436 C3A C4A
1437 NA C4A
1438 C2A CAA
1439 CAA CBA
1440 CBA CGA
1441 CGA O1A
1442 CGA O2A
1443 C3A CMA
1444 CMA HMA1
1445 CMA HMA2
1446 CMA HMA3
1447 C4A CHB
1448 CHB C1B
1449 NB C1B
1450 C1B C2B
1451 C2B C3B
1452 C3B C4B
1453 NB C4B
1454 C2B CMB
1455 CMB HMB1
1456 CMB HMB2
1457 CMB HMB3
1458 C3B CAB
1459 CAB CBB
1460 C4B CHC
1461 CHC C1C
1462 NC C1C
1463 C1C C2C
1464 C2C C3C
1465 C3C C4C
1466 NC C4C
1467 C2C CMC
1468 CMC HMC1
1469 CMC HMC2
1470 CMC HMC3
1471 C3C CAC
1472 CAC CBC
1473 C4C CHD
1474 CHD C1D
1475 ND C1D
1476 C1D C2D
1477 C2D C3D
1478 C3D C4D
1479 ND C4D
1480 C2D CMD
1481 CMD HMD1
1482 CMD HMD2
1483 CMD HMD3
1484 C3D CAD
1485 CAD CBD
1486 CBD CGD
1487 CGD O1D
1488 CGD O2D
1489 CHA C4D
1490 CHA C1A
1491 [ angles ]
1492 ; ai aj ak
1493 NA FE NC ANG_180_0
1494 NB FE ND ANG_180_0
1495 [ dihedrals ]
1496 ; ai aj ak al
1497 ND FE NA C1A DIH_0_0_2
1498 NA FE NB C1B DIH_0_0_2
1499 NB FE NC C1C DIH_0_0_2
1500 NC FE ND C1D DIH_0_0_2
1501 FE NA C1A CHA DIH_0_0_2
1502 FE NA C4A C3A DIH_0_0_2
1503 FE NB C1B CHB DIH_0_0_2
1504 FE NB C4B C3B DIH_0_0_2
1505 FE NC C1C CHC DIH_0_0_2
1506 FE NC C4C C3C DIH_0_0_2
1507 FE ND C1D CHD DIH_0_0_2
1508 FE ND C4D CHA DIH_0_0_2
1509 NA C1A C2A C3A DIH_0_0_2
1510 C1A C2A C3A C4A DIH_0_0_2
1511 C2A C3A C4A NA DIH_0_0_2
1512 NB C1B C2B C3B DIH_0_0_2
1513 C1B C2B C3B C4B DIH_0_0_2
1514 C2B C3B C4B NB DIH_0_0_2
1515 NC C1C C2C C3C DIH_0_0_2
1516 C1C C2C C3C C4C DIH_0_0_2
1517 C2C C3C C4C NC DIH_0_0_2
1518 ND C1D C2D C3D DIH_0_0_2
1519 C1D C2D C3D C4D DIH_0_0_2
1520 C2D C3D C4D ND DIH_0_0_2
1521 [ impropers ]
1522 FE C1A C4A NA
1523 FE C1B C4B NB
1524 FE C1C C4C NC
1525 FE C1D C4D ND
1526 CHA NA C2A C1A
1527 CHB NA C3A C4A
1528 CHB NB C2B C1B
1529 CHC NB C3B C4B
1530 CHC NC C2C C1C
1531 CHD NC C3C C4C
1532 CHD ND C2D C1D
1533 CHA ND C3D C4D
1534 C2A C1A C3A CAA
1535 C3A C2A C4A CMA
1536 C2B C1B C3B CMB
1537 C3B C2B C4B CAB
1538 C2C C1C C3C CMC
1539 C3C C2C C4C CAC
1540 C2D C1D C3D CMD
1541 C3D C2D C4D CAD
1542 CBA O1A O2A CGA
1543 CBD O1D O2D CGD
1545 [ OCT ]
1546 [ atoms ]
1547 C1 C3 0.0 0
1548 H11 HC 0.0 0
1549 H12 HC 0.0 0
1550 H13 HC 0.0 0
1551 C2 C2 0.0 1
1552 H21 HC 0.0 1
1553 H22 HC 0.0 1
1554 C3 C2 0.0 2
1555 H31 HC 0.0 2
1556 H32 HC 0.0 2
1557 C4 C2 0.0 3
1558 H41 HC 0.0 3
1559 H42 HC 0.0 3
1560 C5 C2 0.0 4
1561 H51 HC 0.0 4
1562 H52 HC 0.0 4
1563 C6 C2 0.0 5
1564 H61 HC 0.0 5
1565 H62 HC 0.0 5
1566 C7 C2 0.0 6
1567 H71 HC 0.0 6
1568 H72 HC 0.0 6
1569 C8 C2 0.15 7
1570 H81 HC 0.0 7
1571 H82 HC 0.0 7
1572 O9 OA -0.548 7
1573 H10 HO 0.398 7
1575 [ bonds ]
1576 C1 H11
1577 C1 H12
1578 C1 H13
1579 C1 C2
1580 C2 H21
1581 C2 H22
1582 C2 C3
1583 C3 H31
1584 C3 H32
1585 C3 C4
1586 C4 H41
1587 C4 H42
1588 C4 C5
1589 C5 H51
1590 C5 H52
1591 C5 C6
1592 C6 H61
1593 C6 H62
1594 C6 C7
1595 C7 H71
1596 C7 H72
1597 C7 C8
1598 C8 H81
1599 C8 H82
1600 C8 O9
1601 O9 H10
1604 [ ZN ]
1605 [ atoms ]
1606 ZN ZN 2.000 0
1608 [ CA ]
1609 [ atoms ]
1610 CA CA 2.000 0