| blob | c964099f2da5a9c6393ba9236979ebc3d6d75ac2 |
1 ;
2 ; Encad residue topology file.
3 ; Note that this is only a subset of all molecules described
4 ; in Encad. If you need to use a new one, it might help to
5 ; study the parameter files of Encad.
6 ;
7 [ bondedtypes ]
8 ; bonds angles dihedrals impropers all_dihedrals nrexcl keep_dihedrals_on_impropers
9 1 1 1 1 0 3 1
12 [ ACE ]
13 [ atoms ]
14 CH3 C3 -0.357 1
15 HH31 H 0.119 1
16 HH32 H 0.119 1
17 HH33 H 0.119 1
18 C Aprime 0.380 2
19 O O -0.380 2
20 [ bonds ]
21 CH3 HH31
22 CH3 HH32
23 CH3 HH33
24 CH3 C
25 C O
26 [ dihedrals ]
27 HH33 CH3 C +N
28 CH3 C +N +CA
29 [ impropers ]
30 C HH33 CH3 HH31 improper_X_X_C_X
31 C HH33 CH3 HH32 improper_X_X_C_X
32 CH3 +N C O improper_X_X_A_X
35 [ ALA ]
36 [ atoms ]
37 N N1 -0.333 0
38 H HN 0.333 0
39 CA C1 -0.119 1
40 HA H 0.119 1
41 CB C3 -0.357 2
42 HB1 H 0.119 2
43 HB2 H 0.119 2
44 HB3 H 0.119 2
45 C Aprime 0.380 3
46 O O -0.380 3
47 [ bonds ]
48 N H
49 N CA
50 CA HA
51 CA CB
52 CA C
53 CB HB1
54 CB HB2
55 CB HB3
56 C O
57 -C N
58 [ dihedrals ]
59 -CA -C N CA
60 -C N CA C
61 N CA CB HB3
62 N CA C +N
63 [ impropers ]
64 -C CA N H improper_X_X_N_X
65 N C CA HA improper_X_X_C_X
66 N C CA CB improper_N_A_C1_C
67 CA HB3 CB HB1 improper_X_X_C_X
68 CA HB3 CB HB2 improper_X_X_C_X
69 CA +N C O improper_X_X_A_X
73 [ ARG ]
74 [ atoms ]
75 N N1 -0.333 0
76 H HN 0.333 0
77 CA C1 -0.119 1
78 HA H 0.119 1
79 CB C2 -0.238 2
80 HB1 H 0.119 2
81 HB2 H 0.119 2
82 CG C2 -0.238 3
83 HG1 H 0.119 3
84 HG2 H 0.119 3
85 CD C2 -0.238 4
86 HD1 H 0.119 4
87 HD2 H 0.119 4
88 NE M1 -0.333 5
89 HE HN 0.333 5
90 CZ A6 0.000 6
91 NH1 M2 -0.666 7
92 HH11 HN 0.383 7
93 HH12 HN 0.383 7
94 NH2 M2 -0.666 8
95 HH21 HN 0.383 8
96 HH22 HN 0.383 8
97 C Aprime 0.380 9
98 O O -0.380 9
99 [ bonds ]
100 N H
101 N CA
102 CA HA
103 CA CB
104 CA C
105 CB HB1
106 CB HB2
107 CB CG
108 CG HG1
109 CG HG2
110 CG CD
111 CD HD1
112 CD HD2
113 CD NE
114 NE HE
115 NE CZ
116 CZ NH1
117 CZ NH2
118 NH1 HH11
119 NH1 HH12
120 NH2 HH21
121 NH2 HH22
122 C O
123 -C N
124 [ dihedrals ]
125 -CA -C N CA
126 -C N CA C
127 N CA CB CG
128 N CA C +N
129 CA CB CG CD
130 CB CG CD NE
131 CG CD NE CZ
132 CD NE CZ NH2
133 NE CZ NH1 HH12
134 NE CZ NH2 HH22
135 [ impropers ]
136 -C CA N H improper_X_X_N_X
137 N C CA HA improper_X_X_C_X
138 N C CA CB improper_N_A_C1_C
139 CA +N C O improper_X_X_A_X
140 CA CG CB HB1 improper_X_X_C_X
141 CA CG CB HB2 improper_X_X_C_X
142 CB CD CG HG1 improper_X_X_C_X
143 CB CD CG HG2 improper_X_X_C_X
144 CG NE CD HD1 improper_X_X_C_X
145 CG NE CD HD2 improper_X_X_C_X
146 CD CZ NE HE improper_X_X_M_X
147 NE NH2 CZ NH1 improper_X_X_A_X
148 CZ HH12 NH1 HH11 improper_X_X_M_X
149 CZ HH22 NH2 HH21 improper_X_X_M_X
152 [ ARGN ]
153 [ atoms ]
154 N N1 -0.333 0
155 H HN 0.333 0
156 CA C1 -0.119 1
157 HA H 0.119 1
158 CB C2 -0.238 2
159 HB1 H 0.119 2
160 HB2 H 0.119 2
161 CG C2 -0.238 3
162 HG1 H 0.119 3
163 HG2 H 0.119 3
164 CD C2 -0.238 4
165 HD1 H 0.119 4
166 HD2 H 0.119 4
167 NE M1 -0.333 5
168 HE HN 0.383 5
169 CZ A6 0.000 6
170 NH1 M1 -0.333 7
171 HH1 HN 0.333 7
172 NH2 M2 -0.666 8
173 HH21 HN 0.333 8
174 HH22 HN 0.333 8
175 C Aprime 0.380 9
176 O O -0.380 9
177 [ bonds ]
178 N H
179 N CA
180 CA HA
181 CA CB
182 CA C
183 CB HB1
184 CB HB2
185 CB CG
186 CG HG1
187 CG HG2
188 CG CD
189 CD HD1
190 CD HD2
191 CD NE
192 NE HE
193 NE CZ
194 CZ NH1
195 CZ NH2
196 NH1 HH1
197 NH2 HH21
198 NH2 HH22
199 C O
200 -C N
201 [ dihedrals ]
202 -CA -C N CA
203 -C N CA C
204 N CA CB CG
205 N CA C +N
206 CA CB CG CD
207 CB CG CD NE
208 CG CD NE CZ
209 CD NE CZ NH2
210 NE CZ NH1 HH1
211 NE CZ NH2 HH22
212 [ impropers ]
213 -C CA N H improper_X_X_N_X
214 N C CA HA improper_X_X_C_X
215 N C CA CB improper_N_A_C1_C
216 CA +N C O improper_X_X_A_X
217 CA CG CB HB1 improper_X_X_C_X
218 CA CG CB HB2 improper_X_X_C_X
219 CB CD CG HG1 improper_X_X_C_X
220 CB CD CG HG2 improper_X_X_C_X
221 CG NE CD HD1 improper_X_X_C_X
222 CG NE CD HD2 improper_X_X_C_X
223 CD CZ NE HE improper_X_X_M_X
224 NE NH1 CZ NH2 improper_X_X_A_X
225 CZ HH21 NH2 HH22 improper_X_X_M_X
228 [ ASN ]
229 [ atoms ]
230 N N1 -0.333 0
231 H HN 0.333 0
232 CA C1 -0.119 1
233 HA H 0.119 1
234 CB C2 -0.238 2
235 HB1 H 0.119 2
236 HB2 H 0.119 2
237 CG Aprime 0.380 3
238 OD1 O -0.380 3
239 ND2 N2 -0.666 4
240 HD21 HN 0.333 4
241 HD22 HN 0.333 4
242 C Aprime 0.380 5
243 O O -0.380 5
244 [ bonds ]
245 N H
246 N CA
247 CA HA
248 CA CB
249 CA C
250 CB HB1
251 CB HB2
252 CB CG
253 CG OD1
254 CG ND2
255 ND2 HD21
256 ND2 HD22
257 C O
258 -C N
259 [ dihedrals ]
260 -CA -C N CA
261 -C N CA C
262 N CA CB CG
263 N CA C +N
264 CA CB CG ND2
265 CB CG ND2 HD22
266 [ impropers ]
267 -C CA N H improper_X_X_N_X
268 N C CA HA improper_X_X_C_X
269 N C CA CB improper_N_A_C1_C
270 CA +N C O improper_X_X_A_X
271 CA CG CB HB1 improper_X_X_C_X
272 CA CG CB HB2 improper_X_X_C_X
273 CB ND2 CG OD1 improper_X_X_A_X
274 CG HD22 ND2 HD21 improper_X_X_N_X
277 [ ASP ]
278 [ atoms ]
279 N N1 -0.333 0
280 H HN 0.333 0
281 CA C1 -0.119 1
282 HA H 0.119 1
283 CB C2 -0.238 2
284 HB1 H 0.119 2
285 HB2 H 0.119 2
286 CG Abis 0.640 3
287 OD1 Obis -0.420 3
288 OD2 Obis -0.420 3
289 C Aprime 0.380 4
290 O O -0.380 4
291 [ bonds ]
292 N H
293 N CA
294 CA HA
295 CA CB
296 CA C
297 CB HB1
298 CB HB2
299 CB CG
300 CG OD1
301 CG OD2
302 C O
303 -C N
304 [ dihedrals ]
305 -CA -C N CA
306 -C N CA C
307 N CA CB CG
308 N CA C +N
309 CA CB CG OD2
310 [ impropers ]
311 -C CA N H improper_X_X_N_X
312 N C CA HA improper_X_X_C_X
313 N C CA CB improper_N_A_C1_C
314 CA +N C O improper_X_X_A_X
315 CA CG CB HB1 improper_X_X_C_X
316 CA CG CB HB2 improper_X_X_C_X
317 CB OD2 CG OD1 improper_X_X_A_X
320 [ ASPH ]
321 [ atoms ]
322 N N1 -0.333 0
323 H HN 0.333 0
324 CA C1 -0.119 1
325 HA H 0.119 1
326 CB C2 -0.238 2
327 HB1 H 0.119 2
328 HB2 H 0.119 2
329 CG Aprime 0.380 3
330 OD1 O -0.380 3
331 OD2 OH -0.433 4
332 HD2 HO 0.433 4
333 C Aprime 0.380 5
334 O O -0.380 5
335 [ bonds ]
336 N H
337 N CA
338 CA HA
339 CA CB
340 CA C
341 CB HB1
342 CB HB2
343 CB CG
344 CG OD1
345 CG OD2
346 OD2 HD2
347 C O
348 -C N
349 [ dihedrals ]
350 -CA -C N CA
351 -C N CA C
352 N CA CB CG
353 N CA C +N
354 CA CB CG OD2
355 CB CG OD2 HD2
356 [ impropers ]
357 -C CA N H improper_X_X_N_X
358 N C CA HA improper_X_X_C_X
359 N C CA CB improper_N_A_C1_C
360 CA +N C O improper_X_X_A_X
361 CA CG CB HB1 improper_X_X_C_X
362 CA CG CB HB2 improper_X_X_C_X
363 OD2 CB CG OD1 improper_X_X_A_X
367 [ CYS2 ] ; aka CYX
368 [ atoms ]
369 N N1 -0.333 0
370 H HN 0.333 0
371 CA C1 -0.119 1
372 HA H 0.119 1
373 CB C2 -0.238 2
374 HB1 H 0.119 2
375 HB2 H 0.119 2
376 SG S 0.000 3
377 C Aprime 0.380 4
378 O O -0.380 4
379 [ bonds ]
380 N H
381 N CA
382 CA HA
383 CA CB
384 CA C
385 CB HB1
386 CB HB2
387 CB SG
388 C O
389 -C N
390 [ dihedrals ]
391 -CA -C N CA
392 -C N CA C
393 N CA CB SG
394 N CA C +N
395 [ impropers ]
396 -C CA N H improper_X_X_N_X
397 N C CA HA improper_X_X_C_X
398 N C CA CB improper_N_A_C1_C
399 CA +N C O improper_X_X_A_X
400 CA SG CB HB1 improper_X_X_C_X
401 CA SG CB HB2 improper_X_X_C_X
404 [ CYSH ]
405 [ atoms ]
406 N N1 -0.333 0
407 H HN 0.333 0
408 CA C1 -0.119 1
409 HA H 0.119 1
410 CB C2 -0.238 2
411 HB1 H 0.119 2
412 HB2 H 0.119 2
413 SG SH -0.200 3
414 HG H 0.200 3
415 C Aprime 0.380 4
416 O O -0.380 4
417 [ bonds ]
418 N H
419 N CA
420 CA HA
421 CA CB
422 CA C
423 CB HB1
424 CB HB2
425 CB SG
426 SG HG
427 C O
428 -C N
429 [ dihedrals ]
430 -CA -C N CA
431 -C N CA C
432 N CA CB SG
433 CA CB SG HG
434 N CA C +N
435 [ impropers ]
436 -C CA N H improper_X_X_N_X
437 N C CA HA improper_X_X_C_X
438 N C CA CB improper_N_A_C1_C
439 CA +N C O improper_X_X_A_X
440 CA SG CB HB1 improper_X_X_C_X
441 CA SG CB HB2 improper_X_X_C_X
444 [ CYH ] ; same as cysh
445 [ atoms ]
446 N N1 -0.333 0
447 H HN 0.333 0
448 CA C1 -0.119 1
449 HA H 0.119 1
450 CB C2 -0.238 2
451 HB1 H 0.119 2
452 HB2 H 0.119 2
453 SG SH -0.200 3
454 HG H 0.200 3
455 C Aprime 0.380 4
456 O O -0.380 4
457 [ bonds ]
458 N H
459 N CA
460 CA HA
461 CA CB
462 CA C
463 CB HB1
464 CB HB2
465 CB SG
466 SG HG
467 C O
468 -C N
469 [ dihedrals ]
470 -CA -C N CA
471 -C N CA C
472 N CA CB SG
473 CA CB SG HG
474 N CA C +N
475 [ impropers ]
476 -C CA N H improper_X_X_N_X
477 N C CA HA improper_X_X_C_X
478 N C CA CB improper_N_A_C1_C
479 CA +N C O improper_X_X_A_X
480 CA SG CB HB1 improper_X_X_C_X
481 CA SG CB HB2 improper_X_X_C_X
485 [ GLN ]
486 [ atoms ]
487 N N1 -0.333 0
488 H HN 0.333 0
489 CA C1 -0.119 1
490 HA H 0.119 1
491 CB C2 -0.238 2
492 HB1 H 0.119 2
493 HB2 H 0.119 2
494 CG C2 -0.238 3
495 HG1 H 0.119 3
496 HG2 H 0.119 3
497 CD Aprime 0.380 4
498 OE1 O -0.380 4
499 NE2 N2 -0.666 5
500 HE21 HN 0.333 5
501 HE22 HN 0.333 5
502 C Aprime 0.380 6
503 O O -0.380 6
504 [ bonds ]
505 N H
506 N CA
507 CA HA
508 CA CB
509 CA C
510 CB HB1
511 CB HB2
512 CB CG
513 CG HG1
514 CG HG2
515 CG CD
516 CD OE1
517 CD NE2
518 NE2 HE21
519 NE2 HE22
520 C O
521 -C N
522 [ dihedrals ]
523 -CA -C N CA
524 -C N CA C
525 N CA CB CG
526 CA CB CG CD
527 CB CG CD NE2
528 CG CD NE2 HE22
529 N CA C +N
530 [ impropers ]
531 -C CA N H improper_X_X_N_X
532 N C CA HA improper_X_X_C_X
533 N C CA CB improper_N_A_C1_C
534 CA +N C O improper_X_X_A_X
535 CA CG CB HB1 improper_X_X_C_X
536 CA CG CB HB2 improper_X_X_C_X
537 CB CD CG HG1 improper_X_X_C_X
538 CB CD CG HG2 improper_X_X_C_X
539 CG NE2 CD OE1 improper_X_X_A_X
540 CD HE22 NE2 HE21 improper_X_X_N_X
543 [ GLU ]
544 [ atoms ]
545 N N1 -0.333 0
546 H HN 0.333 0
547 CA C1 -0.119 1
548 HA H 0.119 1
549 CB C2 -0.238 2
550 HB1 H 0.119 2
551 HB2 H 0.119 2
552 CG C2 -0.238 3
553 HG1 H 0.119 3
554 HG2 H 0.119 3
555 CD Abis 0.640 4
556 OE1 Obis -0.420 4
557 OE2 Obis -0.420 4
558 C Aprime 0.380 5
559 O O -0.380 5
560 [ bonds ]
561 N H
562 N CA
563 CA HA
564 CA CB
565 CA C
566 CB HB1
567 CB HB2
568 CB CG
569 CG HG1
570 CG HG2
571 CG CD
572 CD OE1
573 CD OE2
574 C O
575 -C N
576 [ dihedrals ]
577 -CA -C N CA
578 -C N CA C
579 N CA CB CG
580 N CA C +N
581 CA CB CG CD
582 CB CG CD OE2
583 [ impropers ]
584 -C CA N H improper_X_X_N_X
585 N C CA HA improper_X_X_C_X
586 N C CA CB improper_N_A_C1_C
587 CA CG CB HB1 improper_X_X_C_X
588 CA CG CB HB2 improper_X_X_C_X
589 CA +N C O improper_X_X_A_X
590 CB CD CG HG1 improper_X_X_C_X
591 CB CD CG HG2 improper_X_X_C_X
592 CG OE2 CD OE1 improper_X_X_A_X
595 [ GLUH ]
596 [ atoms ]
597 N N1 -0.333 1
598 H HN 0.333 1
599 CA C1 -0.119 1
600 HA H 0.119 1
601 CB C2 -0.238 2
602 HB1 H 0.119 2
603 HB2 H 0.119 2
604 CG C2 -0.238 3
605 HG1 H 0.119 3
606 HG2 H 0.119 3
607 CD Aprime 0.380 4
608 OE1 O -0.380 4
609 OE2 OH -0.433 5
610 HE2 HO 0.433 5
611 C Aprime 0.380 6
612 O O -0.380 6
613 [ bonds ]
614 N H
615 N CA
616 CA HA
617 CA CB
618 CA C
619 CB HB1
620 CB HB2
621 CB CG
622 CG HG1
623 CG HG2
624 CG CD
625 CD OE1
626 CD OE2
627 OE2 HE2
628 C O
629 -C N
630 [ dihedrals ]
631 -CA -C N CA
632 -C N CA C
633 N CA CB CG
634 N CA C +N
635 CA CB CG CD
636 CB CG CD OE2
637 CG CD OE2 HE2
638 [ impropers ]
639 -C CA N H improper_X_X_N_X
640 N C CA HA improper_X_X_C_X
641 N C CA CB improper_N_A_C1_C
642 CA CG CB HB1 improper_X_X_C_X
643 CA CG CB HB2 improper_X_X_C_X
644 CB CD CG HG1 improper_X_X_C_X
645 CB CD CG HG2 improper_X_X_C_X
646 CG OE2 CD OE1 improper_X_X_A_X
647 CA +N C O improper_X_X_A_X
650 [ GLY ]
651 [ atoms ]
652 N N1 -0.333 0
653 H HN 0.333 0
654 CA C2 -0.238 1
655 HA1 H 0.119 1
656 HA2 H 0.119 1
657 C Aprime 0.380 2
658 O O -0.380 2
659 [ bonds ]
660 N H
661 N CA
662 CA HA1
663 CA HA2
664 CA C
665 C O
666 -C N
667 [ dihedrals ]
668 -CA -C N CA
669 -C N CA C
670 N CA C +N
671 [ impropers ]
672 -C CA N H improper_X_X_N_X
673 N C CA HA1 improper_X_X_C_X
674 N C CA HA2 improper_X_X_C_X
675 CA +N C O improper_X_X_A_X
679 [ HISA ] ; A.K.A. HISD/HID
680 [ atoms ]
681 N N1 -0.333 0
682 H HN 0.333 0
683 CA C1 -0.119 1
684 HA H 0.119 1
685 CB C2 -0.238 2
686 HB1 H 0.119 2
687 HB2 H 0.119 2
688 CG A5 0.000 3
689 ND1 N1 -0.333 4
690 HD1 HN 0.333 4
691 CE1 A5 0.081 5
692 HE1 H 0.119 5
693 NE2 L5 -0.400 5
694 CD2 A5 0.081 5
695 HD2 H 0.119 5
696 C Aprime 0.380 6
697 O O -0.380 6
698 [ bonds ]
699 N H
700 N CA
701 CA HA
702 CA CB
703 CA C
704 CB HB1
705 CB HB2
706 CB CG
707 CG ND1
708 CG CD2
709 ND1 HD1
710 ND1 CE1
711 CD2 HD2
712 CD2 NE2
713 CE1 HE1
714 CE1 NE2
715 C O
716 -C N
717 [ dihedrals ]
718 -CA -C N CA
719 -C N CA C
720 N CA CB CG
721 N CA C +N
722 CA CB CG CD2
723 CB CG ND1 CE1
724 CG ND1 CE1 NE2
725 ND1 CE1 NE2 CD2
726 CE1 NE2 CD2 CG
727 [ impropers ]
728 -C CA N H improper_X_X_N_X
729 N C CA HA improper_X_X_C_X
730 N C CA CB improper_N_A_C1_C
731 CA CG CB HB1 improper_X_X_C_X
732 CA CG CB HB2 improper_X_X_C_X
733 CB CD2 CG ND1 improper_X_X_A_X
734 CG CE1 ND1 HD1 improper_X_X_N_X
735 ND1 NE2 CE1 HE1 improper_X_X_A_X
736 NE2 CG CD2 HD2 improper_X_X_A_X
737 CA +N C O improper_X_X_A_X
741 [ HID ] ; same as HISA
742 [ atoms ]
743 N N1 -0.333 0
744 H HN 0.333 0
745 CA C1 -0.119 1
746 HA H 0.119 1
747 CB C2 -0.238 2
748 HB1 H 0.119 2
749 HB2 H 0.119 2
750 CG A5 0.000 3
751 ND1 N1 -0.333 4
752 HD1 HN 0.333 4
753 CE1 A5 0.081 5
754 HE1 H 0.119 5
755 NE2 L5 -0.400 5
756 CD2 A5 0.081 5
757 HD2 H 0.119 5
758 C Aprime 0.380 6
759 O O -0.380 6
760 [ bonds ]
761 N H
762 N CA
763 CA HA
764 CA CB
765 CA C
766 CB HB1
767 CB HB2
768 CB CG
769 CG ND1
770 CG CD2
771 ND1 HD1
772 ND1 CE1
773 CD2 HD2
774 CD2 NE2
775 CE1 HE1
776 CE1 NE2
777 C O
778 -C N
779 [ dihedrals ]
780 -CA -C N CA
781 -C N CA C
782 N CA CB CG
783 N CA C +N
784 CA CB CG CD2
785 CB CG ND1 CE1
786 CG ND1 CE1 NE2
787 ND1 CE1 NE2 CD2
788 CE1 NE2 CD2 CG
789 [ impropers ]
790 -C CA N H improper_X_X_N_X
791 N C CA HA improper_X_X_C_X
792 N C CA CB improper_N_A_C1_C
793 CA CG CB HB1 improper_X_X_C_X
794 CA CG CB HB2 improper_X_X_C_X
795 CB CD2 CG ND1 improper_X_X_A_X
796 CG CE1 ND1 HD1 improper_X_X_N_X
797 ND1 NE2 CE1 HE1 improper_X_X_A_X
798 NE2 CG CD2 HD2 improper_X_X_A_X
799 CA +N C O improper_X_X_A_X
803 [ HIS1 ] Identical to HISA
804 [ atoms ]
805 N N1 -0.333 0
806 H HN 0.333 0
807 CA C1 -0.119 1
808 HA H 0.119 1
809 CB C2 -0.238 2
810 HB1 H 0.119 2
811 HB2 H 0.119 2
812 CG A5 0.000 3
813 ND1 N1 -0.333 4
814 HD1 HN 0.333 4
815 CE1 A5 0.081 5
816 HE1 H 0.119 5
817 NE2 L5 -0.400 5
818 CD2 A5 0.081 5
819 HD2 H 0.119 5
820 C Aprime 0.380 6
821 O O -0.380 6
822 [ bonds ]
823 N H
824 N CA
825 CA HA
826 CA CB
827 CA C
828 CB HB1
829 CB HB2
830 CB CG
831 CG ND1
832 CG CD2
833 ND1 HD1
834 ND1 CE1
835 CD2 HD2
836 CD2 NE2
837 CE1 HE1
838 CE1 NE2
839 C O
840 -C N
841 [ dihedrals ]
842 -CA -C N CA
843 -C N CA C
844 N CA CB CG
845 N CA C +N
846 CA CB CG CD2
847 CB CG ND1 CE1
848 CG ND1 CE1 NE2
849 ND1 CE1 NE2 CD2
850 CE1 NE2 CD2 CG
851 [ impropers ]
852 -C CA N H improper_X_X_N_X
853 N C CA HA improper_X_X_C_X
854 N C CA CB improper_N_A_C1_C
855 CA CG CB HB1 improper_X_X_C_X
856 CA CG CB HB2 improper_X_X_C_X
857 CB CD2 CG ND1 improper_X_X_A_X
858 CG CE1 ND1 HD1 improper_X_X_N_X
859 ND1 NE2 CE1 HE1 improper_X_X_A_X
860 NE2 CG CD2 HD2 improper_X_X_A_X
861 CA +N C O improper_X_X_A_X
864 [ HISB ] ; A.K.A. HISE/HIE
865 [ atoms ]
866 N N1 -0.333 0
867 H HN 0.333 0
868 CA C1 -0.119 1
869 HA H 0.119 1
870 CB C2 -0.238 2
871 HB1 H 0.119 2
872 HB2 H 0.119 2
873 CG A5 0.200 3
874 ND1 L5 -0.400 3
875 CE1 A5 0.081 3
876 HE1 H 0.119 3
877 NE2 N1 -0.333 4
878 HE2 HN 0.333 4
879 CD2 A5 -0.119 5
880 HD2 H 0.119 5
881 C Aprime 0.380 6
882 O O -0.380 6
883 [ bonds ]
884 N H
885 N CA
886 CA HA
887 CA CB
888 CA C
889 CB HB1
890 CB HB2
891 CB CG
892 CG ND1
893 CG CD2
894 ND1 CE1
895 CD2 HD2
896 CD2 NE2
897 CE1 HE1
898 CE1 NE2
899 NE2 HE2
900 C O
901 -C N
902 [ dihedrals ]
903 -CA -C N CA
904 -C N CA C
905 N CA CB CG
906 N CA C +N
907 CA CB CG CD2
908 CB CG ND1 CE1
909 CG ND1 CE1 NE2
910 ND1 CE1 NE2 CD2
911 CE1 NE2 CD2 CG
912 [ impropers ]
913 -C CA N H improper_X_X_N_X
914 N C CA HA improper_X_X_C_X
915 N C CA CB improper_N_A_C1_C
916 CA CG CB HB1 improper_X_X_C_X
917 CA CG CB HB2 improper_X_X_C_X
918 CB CD2 CG ND1 improper_X_X_A_X
919 ND1 NE2 CE1 HE1 improper_X_X_A_X
920 CE1 CD2 NE2 HE2 improper_X_X_N_X
921 NE2 CG CD2 HD2 improper_X_X_A_X
922 CA +N C O improper_X_X_A_X
925 [ HIE ] ; same as HISB
926 [ atoms ]
927 N N1 -0.333 0
928 H HN 0.333 0
929 CA C1 -0.119 1
930 HA H 0.119 1
931 CB C2 -0.238 2
932 HB1 H 0.119 2
933 HB2 H 0.119 2
934 CG A5 0.200 3
935 ND1 L5 -0.400 3
936 CE1 A5 0.081 3
937 HE1 H 0.119 3
938 NE2 N1 -0.333 4
939 HE2 HN 0.333 4
940 CD2 A5 -0.119 5
941 HD2 H 0.119 5
942 C Aprime 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 ND1
954 CG CD2
955 ND1 CE1
956 CD2 HD2
957 CD2 NE2
958 CE1 HE1
959 CE1 NE2
960 NE2 HE2
961 C O
962 -C N
963 [ dihedrals ]
964 -CA -C N CA
965 -C N CA C
966 N CA CB CG
967 N CA C +N
968 CA CB CG CD2
969 CB CG ND1 CE1
970 CG ND1 CE1 NE2
971 ND1 CE1 NE2 CD2
972 CE1 NE2 CD2 CG
973 [ impropers ]
974 -C CA N H improper_X_X_N_X
975 N C CA HA improper_X_X_C_X
976 N C CA CB improper_N_A_C1_C
977 CA CG CB HB1 improper_X_X_C_X
978 CA CG CB HB2 improper_X_X_C_X
979 CB CD2 CG ND1 improper_X_X_A_X
980 ND1 NE2 CE1 HE1 improper_X_X_A_X
981 CE1 CD2 NE2 HE2 improper_X_X_N_X
982 NE2 CG CD2 HD2 improper_X_X_A_X
983 CA +N C O improper_X_X_A_X
987 [ HISH ] ; also known as HISP (or HIS+)
988 [ atoms ]
989 N N1 -0.333 1
990 H HN 0.333 1
991 CA C1 -0.119 1
992 HA H 0.119 1
993 CB C2 -0.238 2
994 HB1 H 0.119 2
995 HB2 H 0.119 2
996 CG A5 0.000 3
997 ND1 N1 -0.300 4
998 HD1 HN 0.375 4
999 CE1 A5 -0.119 6
1000 HE1 H 0.119 6
1001 NE2 N1 -0.300 7
1002 HE2 HN 0.375 7
1003 CD2 A5 -0.119 5
1004 HD2 H 0.119 5
1005 C Aprime 0.380 8
1006 O O -0.380 8
1007 [ bonds ]
1008 N H
1009 N CA
1010 CA HA
1011 CA CB
1012 CA C
1013 CB HB1
1014 CB HB2
1015 CB CG
1016 CG ND1
1017 CG CD2
1018 ND1 HD1
1019 ND1 CE1
1020 CD2 HD2
1021 CD2 NE2
1022 CE1 HE1
1023 CE1 NE2
1024 NE2 HE2
1025 C O
1026 -C N
1027 [ dihedrals ]
1028 -CA -C N CA
1029 -C N CA C
1030 N CA CB CG
1031 N CA C +N
1032 CA CB CG CD2
1033 CB CG ND1 CE1
1034 CG ND1 CE1 NE2
1035 ND1 CE1 NE2 CD2
1036 CE1 NE2 CD2 CG
1037 [ impropers ]
1038 -C CA N H improper_X_X_N_X
1039 N C CA HA improper_X_X_C_X
1040 N C CA CB improper_N_A_C1_C
1041 CA CG CB HB1 improper_X_X_C_X
1042 CA CG CB HB2 improper_X_X_C_X
1043 CB CD2 CG ND1 improper_X_X_A_X
1044 CG CE1 ND1 HD1 improper_X_X_N_X
1045 ND1 NE2 CE1 HE1 improper_X_X_A_X
1046 CE1 CD2 NE2 HE2 improper_X_X_N_X
1047 NE2 CG CD2 HD2 improper_X_X_A_X
1048 CA +N C O improper_X_X_A_X
1051 [ HIP ] ; same as HISH
1052 [ atoms ]
1053 N N1 -0.333 1
1054 H HN 0.333 1
1055 CA C1 -0.119 1
1056 HA H 0.119 1
1057 CB C2 -0.238 2
1058 HB1 H 0.119 2
1059 HB2 H 0.119 2
1060 CG A5 0.000 3
1061 ND1 N1 -0.300 4
1062 HD1 HN 0.375 4
1063 CE1 A5 -0.119 6
1064 HE1 H 0.119 6
1065 NE2 N1 -0.300 7
1066 HE2 HN 0.375 7
1067 CD2 A5 -0.119 5
1068 HD2 H 0.119 5
1069 C Aprime 0.380 8
1070 O O -0.380 8
1071 [ bonds ]
1072 N H
1073 N CA
1074 CA HA
1075 CA CB
1076 CA C
1077 CB HB1
1078 CB HB2
1079 CB CG
1080 CG ND1
1081 CG CD2
1082 ND1 HD1
1083 ND1 CE1
1084 CD2 HD2
1085 CD2 NE2
1086 CE1 HE1
1087 CE1 NE2
1088 NE2 HE2
1089 C O
1090 -C N
1091 [ dihedrals ]
1092 -CA -C N CA
1093 -C N CA C
1094 N CA CB CG
1095 N CA C +N
1096 CA CB CG CD2
1097 CB CG ND1 CE1
1098 CG ND1 CE1 NE2
1099 ND1 CE1 NE2 CD2
1100 CE1 NE2 CD2 CG
1101 [ impropers ]
1102 -C CA N H improper_X_X_N_X
1103 N C CA HA improper_X_X_C_X
1104 N C CA CB improper_N_A_C1_C
1105 CA CG CB HB1 improper_X_X_C_X
1106 CA CG CB HB2 improper_X_X_C_X
1107 CB CD2 CG ND1 improper_X_X_A_X
1108 CG CE1 ND1 HD1 improper_X_X_N_X
1109 ND1 NE2 CE1 HE1 improper_X_X_A_X
1110 CE1 CD2 NE2 HE2 improper_X_X_N_X
1111 NE2 CG CD2 HD2 improper_X_X_A_X
1112 CA +N C O improper_X_X_A_X
1116 [ HOH ]
1117 ; SPC and encad water have identical charges.
1118 ; Include encadwater.itp instead of spc.itp to use the flexible encad bonds/angles
1119 ; instead of the rigid SPC model.
1120 [ atoms ]
1121 OW OW -0.82 0
1122 HW1 HW 0.41 0
1123 HW2 HW 0.41 0
1124 [ bonds ]
1125 OW HW1
1126 OW HW2
1129 [ ILE ]
1130 [ atoms ]
1131 N N1 -0.333 0
1132 H HN 0.333 0
1133 CA C1 -0.119 1
1134 HA H 0.119 1
1135 CB C1 -0.119 2
1136 HB H 0.119 2
1137 CG2 C3 -0.357 3
1138 HG21 H 0.119 3
1139 HG22 H 0.119 3
1140 HG23 H 0.119 3
1141 CG1 C2 -0.238 4
1142 HG11 H 0.119 4
1143 HG12 H 0.119 4
1144 CD C3 -0.357 5
1145 HD1 H 0.119 5
1146 HD2 H 0.119 5
1147 HD3 H 0.119 5
1148 C Aprime 0.380 6
1149 O O -0.380 6
1150 [ bonds ]
1151 N H
1152 N CA
1153 CA HA
1154 CA CB
1155 CA C
1156 CB HB
1157 CB CG1
1158 CB CG2
1159 CG1 HG11
1160 CG1 HG12
1161 CG1 CD
1162 CG2 HG21
1163 CG2 HG22
1164 CG2 HG23
1165 CD HD1
1166 CD HD2
1167 CD HD3
1168 C O
1169 -C N
1170 [ dihedrals ]
1171 -CA -C N CA
1172 -C N CA C
1173 N CA CB CG1
1174 N CA C +N
1175 CA CB CG2 HG23
1176 CA CB CG1 CD
1177 CB CG1 CD HD3
1178 [ impropers ]
1179 -C CA N H improper_X_X_N_X
1180 N C CA HA improper_X_X_C_X
1181 N C CA CB improper_N_A_C1_C
1182 CA CG1 CB CG2 improper_C1_C2_C1_C3
1183 CA CG1 CB HB improper_X_X_C_X
1184 CB CD CG1 HG11 improper_X_X_C_X
1185 CB CD CG1 HG12 improper_X_X_C_X
1186 CG1 HD3 CD HD1 improper_X_X_C_X
1187 CG1 HD3 CD HD2 improper_X_X_C_X
1188 CB HG23 CG2 HG21 improper_X_X_C_X
1189 CB HG23 CG2 HG22 improper_X_X_C_X
1190 CA +N C O improper_X_X_A_X
1194 [ LEU ]
1195 [ atoms ]
1196 N N1 -0.333 0
1197 H HN 0.333 0
1198 CA C1 -0.119 1
1199 HA H 0.119 1
1200 CB C2 -0.238 2
1201 HB1 H 0.119 2
1202 HB2 H 0.119 2
1203 CG C1 -0.119 3
1204 HG H 0.119 3
1205 CD1 C3 -0.357 4
1206 HD11 H 0.119 4
1207 HD12 H 0.119 4
1208 HD13 H 0.119 4
1209 CD2 C3 -0.357 5
1210 HD21 H 0.119 5
1211 HD22 H 0.119 5
1212 HD23 H 0.119 5
1213 C Aprime 0.380 6
1214 O O -0.380 6
1215 [ bonds ]
1216 N H
1217 N CA
1218 CA HA
1219 CA CB
1220 CA C
1221 CB HB1
1222 CB HB2
1223 CB CG
1224 CG HG
1225 CG CD1
1226 CG CD2
1227 CD1 HD11
1228 CD1 HD12
1229 CD1 HD13
1230 CD2 HD21
1231 CD2 HD22
1232 CD2 HD23
1233 C O
1234 -C N
1235 [ dihedrals ]
1236 -CA -C N CA
1237 -C N CA C
1238 N CA CB CG
1239 N CA C +N
1240 CA CB CG CD2
1241 CB CG CD1 HD13
1242 CB CG CD2 HD23
1243 [ impropers ]
1244 -C CA N H improper_X_X_N_X
1245 N C CA HA improper_X_X_C_X
1246 N C CA CB improper_N_A_C1_C
1247 CA CG CB HB1 improper_X_X_C_X
1248 CA CG CB HB2 improper_X_X_C_X
1249 CB CD2 CG HG improper_X_X_C_X
1250 CB CD2 CG CD1 improper_X_X_C_X
1251 CG HD13 CD1 HD11 improper_X_X_C_X
1252 CG HD13 CD1 HD12 improper_X_X_C_X
1253 CG HD23 CD2 HD21 improper_X_X_C_X
1254 CG HD23 CD2 HD22 improper_X_X_C_X
1255 CA +N C O improper_X_X_A_X
1258 [ LYS ] ; non-protonated - see LYSH for the most common state.
1259 [ atoms ]
1260 N N1 -0.333 0
1261 H HN 0.333 0
1262 CA C1 -0.119 1
1263 HA H 0.119 1
1264 CB C2 -0.238 2
1265 HB1 H 0.119 2
1266 HB2 H 0.119 2
1267 CG C2 -0.238 3
1268 HG1 H 0.119 3
1269 HG2 H 0.119 3
1270 CD C2 -0.238 4
1271 HD1 H 0.119 4
1272 HD2 H 0.119 4
1273 CE C2 -0.238 5
1274 HE1 H 0.119 5
1275 HE2 H 0.119 5
1276 NZ N2 -0.666 6
1277 HZ1 HN 0.333 6
1278 HZ2 HN 0.333 6
1279 C Aprime 0.380 7
1280 O O -0.380 7
1281 [ bonds ]
1282 N H
1283 N CA
1284 CA HA
1285 CA CB
1286 CA C
1287 CB HB1
1288 CB HB2
1289 CB CG
1290 CG HG1
1291 CG HG2
1292 CG CD
1293 CD HD1
1294 CD HD2
1295 CD CE
1296 CE HE1
1297 CE HE2
1298 CE NZ
1299 NZ HZ1
1300 NZ HZ2
1301 C O
1302 -C N
1303 [ dihedrals ]
1304 -CA -C N CA
1305 -C N CA C
1306 N CA CB CG
1307 N CA C +N
1308 CA CB CG CD
1309 CB CG CD CE
1310 CG CD CE NZ
1311 CD CE NZ HZ2
1312 [ impropers ]
1313 -C CA N H improper_X_X_N_X
1314 N C CA HA improper_X_X_C_X
1315 N C CA CB improper_N_A_C1_C
1316 CA CG CB HB1 improper_X_X_C_X
1317 CA CG CB HB2 improper_X_X_C_X
1318 CB CD CG HG1 improper_X_X_C_X
1319 CB CD CG HG2 improper_X_X_C_X
1320 CG CE CD HD1 improper_X_X_C_X
1321 CG CE CD HD2 improper_X_X_C_X
1322 CD NZ CE HE1 improper_X_X_C_X
1323 CD NZ CE HE2 improper_X_X_C_X
1324 CE HZ2 NZ HZ1 improper_X_X_M_X
1325 CA +N C O improper_X_X_A_X
1329 [ LYSH ]
1330 [ atoms ]
1331 N N1 -0.333 0
1332 H HN 0.333 0
1333 CA C1 -0.119 1
1334 HA H 0.119 1
1335 CB C2 -0.238 2
1336 HB1 H 0.119 2
1337 HB2 H 0.119 2
1338 CG C2 -0.238 3
1339 HG1 H 0.119 3
1340 HG2 H 0.119 3
1341 CD C2 -0.238 4
1342 HD1 H 0.119 4
1343 HD2 H 0.119 4
1344 CE C2 -0.238 5
1345 HE1 H 0.119 5
1346 HE2 H 0.119 5
1347 NZ M3 -0.910 6
1348 HZ1 HN 0.370 6
1349 HZ2 HN 0.370 6
1350 HZ3 HN 0.370 6
1351 C Aprime 0.380 7
1352 O O -0.380 7
1353 [ bonds ]
1354 N H
1355 N CA
1356 CA HA
1357 CA CB
1358 CA C
1359 CB HB1
1360 CB HB2
1361 CB CG
1362 CG HG1
1363 CG HG2
1364 CG CD
1365 CD HD1
1366 CD HD2
1367 CD CE
1368 CE HE1
1369 CE HE2
1370 CE NZ
1371 NZ HZ1
1372 NZ HZ2
1373 NZ HZ3
1374 C O
1375 -C N
1376 [ dihedrals ]
1377 -CA -C N CA
1378 -C N CA C
1379 N CA CB CG
1380 N CA C +N
1381 CA CB CG CD
1382 CB CG CD CE
1383 CG CD CE NZ
1384 CD CE NZ HZ3
1385 [ impropers ]
1386 -C CA N H improper_X_X_N_X
1387 N C CA HA improper_X_X_C_X
1388 N C CA CB improper_N_A_C1_C
1389 CA CG CB HB1 improper_X_X_C_X
1390 CA CG CB HB2 improper_X_X_C_X
1391 CB CD CG HG1 improper_X_X_C_X
1392 CB CD CG HG2 improper_X_X_C_X
1393 CG CE CD HD1 improper_X_X_C_X
1394 CG CE CD HD2 improper_X_X_C_X
1395 CD NZ CE HE1 improper_X_X_C_X
1396 CD NZ CE HE2 improper_X_X_C_X
1397 CE HZ3 NZ HZ1 improper_X_X_M3_X
1398 CE HZ3 NZ HZ2 improper_X_X_M3_X
1399 CA +N C O improper_X_X_A_X
1402 [ MET ]
1403 [ atoms ]
1404 N N1 -0.333 0
1405 H HN 0.333 0
1406 CA C1 -0.119 1
1407 HA H 0.119 1
1408 CB C2 -0.238 2
1409 HB1 H 0.119 2
1410 HB2 H 0.119 2
1411 CG C2 -0.238 3
1412 HG1 H 0.119 3
1413 HG2 H 0.119 3
1414 SD S 0.000 4
1415 CE C3 -0.357 5
1416 HE1 H 0.119 5
1417 HE2 H 0.119 5
1418 HE3 H 0.119 5
1419 C Aprime 0.380 6
1420 O O -0.380 6
1421 [ bonds ]
1422 N H
1423 N CA
1424 CA HA
1425 CA CB
1426 CA C
1427 CB HB1
1428 CB HB2
1429 CB CG
1430 CG HG1
1431 CG HG2
1432 CG SD
1433 SD CE
1434 CE HE1
1435 CE HE2
1436 CE HE3
1437 C O
1438 -C N
1439 [ dihedrals ]
1440 -CA -C N CA
1441 -C N CA C
1442 N CA CB CG
1443 N CA C +N
1444 CA CB CG SD
1445 CB CG SD CE
1446 CG SD CE HE3
1447 [ impropers ]
1448 -C CA N H improper_X_X_N_X
1449 N C CA HA improper_X_X_C_X
1450 N C CA CB improper_N_A_C1_C
1451 CA CG CB HB1 improper_X_X_C_X
1452 CA CG CB HB2 improper_X_X_C_X
1453 CB SD CG HG1 improper_X_X_C_X
1454 CB SD CG HG2 improper_X_X_C_X
1455 SD HE3 CE HE1 improper_X_X_C_X
1456 SD HE3 CE HE2 improper_X_X_C_X
1457 CA +N C O improper_X_X_A_X
1460 [ NAC ] ; metylamide, a.k.a NMA.
1461 [ atoms ]
1462 N N1 -0.333 1
1463 H HN 0.333 1
1464 CH3 C3 -0.357 2
1465 HH31 H 0.119 2
1466 HH32 H 0.119 2
1467 HH33 H 0.119 2
1468 [ bonds ]
1469 N H
1470 N CH3
1471 CH3 HH31
1472 CH3 HH32
1473 CH3 HH33
1474 -C N
1475 [ dihedrals ]
1476 -CA -C N CH3
1477 -C N CH3 HH33
1478 [ impropers ]
1479 -C CH3 N H improper_X_X_N_X
1480 N HH33 CH3 HH31 improper_X_X_C_X
1481 N HH33 CH3 HH32 improper_X_X_C_X
1484 [ NH2 ]
1485 [ atoms ]
1486 N N2 -0.666 1
1487 H1 HN 0.333 1
1488 H2 HN 0.333 1
1489 [ bonds ]
1490 -C N
1491 N H1
1492 N H2
1493 [ dihedrals ]
1494 -CA -C N H2
1495 [ impropers ]
1496 -C H2 N H1 improper_X_X_N_X
1499 [ NHE ]
1500 ; same as NH2
1501 [ atoms ]
1502 N N2 -0.666 1
1503 H1 HN 0.333 1
1504 H2 HN 0.333 1
1505 [ bonds ]
1506 -C N
1507 N H1
1508 N H2
1509 [ dihedrals ]
1510 -CA -C N H2
1511 [ impropers ]
1512 -C H2 N H1 improper_X_X_N_X
1515 [ PHE ]
1516 [ atoms ]
1517 N N1 -0.333 0
1518 H HN 0.333 0
1519 CA C1 -0.119 1
1520 HA H 0.119 1
1521 CB C2 -0.238 2
1522 HB1 H 0.119 2
1523 HB2 H 0.119 2
1524 CG A6 0.000 3
1525 CD1 A6 -0.119 4
1526 HD1 H 0.119 4
1527 CE1 A6 -0.119 5
1528 HE1 H 0.119 5
1529 CZ A6 -0.119 6
1530 HZ H 0.119 6
1531 CE2 A6 -0.119 7
1532 HE2 H 0.119 7
1533 CD2 A6 -0.119 8
1534 HD2 H 0.119 8
1535 C Aprime 0.380 9
1536 O O -0.380 9
1537 [ bonds ]
1538 N H
1539 N CA
1540 CA HA
1541 CA CB
1542 CA C
1543 CB HB1
1544 CB HB2
1545 CB CG
1546 CG CD1
1547 CG CD2
1548 CD1 HD1
1549 CD1 CE1
1550 CD2 HD2
1551 CD2 CE2
1552 CE1 HE1
1553 CE1 CZ
1554 CE2 HE2
1555 CE2 CZ
1556 CZ HZ
1557 C O
1558 -C N
1559 [ dihedrals ]
1560 -CA -C N CA
1561 -C N CA C
1562 N CA CB CG
1563 N CA C +N
1564 CA CB CG CD2
1565 CB CG CD1 CE1
1566 CB CG CD2 CE2
1567 CG CD1 CE1 CZ
1568 CD1 CE1 CZ CE2
1569 CE1 CZ CE2 CD2
1570 CZ CE2 CD2 CG
1571 [ impropers ]
1572 -C CA N H improper_X_X_N_X
1573 N C CA HA improper_X_X_C_X
1574 N C CA CB improper_N_A_C1_C
1575 CA CG CB HB1 improper_X_X_C_X
1576 CA CG CB HB2 improper_X_X_C_X
1577 CB CD2 CG CD1 improper_X_X_A_X
1578 CG CE1 CD1 HD1 improper_X_X_A_X
1579 CD1 CZ CE1 HE1 improper_X_X_A_X
1580 CE1 CE2 CZ HZ improper_X_X_A_X
1581 CE2 CG CD2 HD2 improper_X_X_A_X
1582 CZ CD2 CE2 HE2 improper_X_X_A_X
1583 CA +N C O improper_X_X_A_X
1586 [ PRO ]
1587 [ atoms ]
1588 N N 0.000 0
1589 CA C1 -0.119 1
1590 HA H 0.119 1
1591 CB CP -0.238 2
1592 HB1 H 0.119 2
1593 HB2 H 0.119 2
1594 CG CP -0.238 3
1595 HG1 H 0.119 3
1596 HG2 H 0.119 3
1597 CD CP -0.238 4
1598 HD1 H 0.119 4
1599 HD2 H 0.119 4
1600 C Aprime 0.380 5
1601 O O -0.380 5
1602 [ bonds ]
1603 N CA
1604 CA HA
1605 CA CB
1606 CA C
1607 CB HB1
1608 CB HB2
1609 CB CG
1610 CG HG1
1611 CG HG2
1612 CG CD
1613 CD HD1
1614 CD HD2
1615 CD N
1616 C O
1617 -C N
1618 [ dihedrals ]
1619 -CA -C N CD
1620 -C N CA C
1621 N CA CB CG
1622 N CA C +N
1623 CA CB CG CD
1624 CB CG CD N
1625 [ impropers ]
1626 -C CA N H improper_X_X_N_X
1627 N C CA HA improper_X_X_C_X
1628 N C CA CB improper_N_A_C1_C
1629 CA CG CB HB1 improper_X_X_C_X
1630 CA CG CB HB2 improper_X_X_C_X
1631 CB CD CG HG1 improper_X_X_C_X
1632 CB CD CG HG2 improper_X_X_C_X
1633 CG N CD HD1 improper_X_X_C_X
1634 CG N CD HD2 improper_X_X_C_X
1635 -C CD N CA improper_X_X_N_X
1636 CA +N C O improper_X_X_A_X
1640 [ SER ]
1641 [ atoms ]
1642 N N1 -0.333 0
1643 H HN 0.333 0
1644 CA C1 -0.119 1
1645 HA H 0.119 1
1646 CB C2 -0.238 2
1647 HB1 H 0.119 2
1648 HB2 H 0.119 2
1649 OG OH -0.433 3
1650 HG HO 0.433 3
1651 C Aprime 0.380 4
1652 O O -0.380 4
1653 [ bonds ]
1654 N H
1655 N CA
1656 CA HA
1657 CA CB
1658 CA C
1659 CB HB1
1660 CB HB2
1661 CB OG
1662 OG HG
1663 C O
1664 -C N
1665 [ dihedrals ]
1666 -CA -C N CA
1667 -C N CA C
1668 N CA CB OG
1669 N CA C +N
1670 CA CB OG HG
1671 [ impropers ]
1672 -C CA N H improper_X_X_N_X
1673 N C CA HA improper_X_X_C_X
1674 N C CA CB improper_N_A_C1_C
1675 CA OG CB HB1 improper_X_X_C_X
1676 CA OG CB HB2 improper_X_X_C_X
1677 CA +N C O improper_X_X_A_X
1680 [ THR ]
1681 [ atoms ]
1682 N N1 -0.333 0
1683 H HN 0.333 0
1684 CA C1 -0.119 1
1685 HA H 0.119 1
1686 CB C1 -0.119 2
1687 HB H 0.119 2
1688 OG1 OH -0.433 3
1689 HG1 HO 0.433 3
1690 CG2 C3 -0.357 4
1691 HG21 H 0.119 4
1692 HG22 H 0.119 4
1693 HG23 H 0.119 4
1694 C Aprime 0.380 5
1695 O O -0.380 5
1696 [ bonds ]
1697 N H
1698 N CA
1699 CA HA
1700 CA CB
1701 CA C
1702 CB HB
1703 CB OG1
1704 CB CG2
1705 OG1 HG1
1706 CG2 HG21
1707 CG2 HG22
1708 CG2 HG23
1709 C O
1710 -C N
1711 [ dihedrals ]
1712 -CA -C N CA
1713 -C N CA C
1714 N CA CB CG2
1715 N CA C +N
1716 CA CB OG1 HG1
1717 CA CB CG2 HG23
1718 [ impropers ]
1719 -C CA N H improper_X_X_N_X
1720 N C CA HA improper_X_X_C_X
1721 N C CA CB improper_N_A_C1_C
1722 CA CG2 CB OG1 improper_X_X_C_X
1723 CA CG2 CB HB improper_X_X_C_X
1724 CB HG23 CG2 HG21 improper_X_X_C_X
1725 CB HG23 CG2 HG22 improper_X_X_C_X
1726 CA +N C O improper_X_X_A_X
1729 [ TRP ]
1730 [ atoms ]
1731 N N1 -0.333 0
1732 H HN 0.333 0
1733 CA C1 -0.119 1
1734 HA H 0.119 1
1735 CB C2 -0.238 2
1736 HB1 H 0.119 2
1737 HB2 H 0.119 2
1738 CG A5 0.000 3
1739 CD1 A5 -0.119 4
1740 HD1 H 0.119 4
1741 NE1 N1 -0.333 5
1742 HE1 HN 0.333 5
1743 CE2 A7 0.000 6
1744 CZ2 A6 -0.119 7
1745 HZ2 H 0.119 7
1746 CH2 A6 -0.119 8
1747 HH2 H 0.119 8
1748 CZ3 A6 -0.119 9
1749 HZ3 H 0.119 9
1750 CE3 A6 -0.119 10
1751 HE3 H 0.119 10
1752 CD2 A7 0.000 11
1753 C Aprime 0.380 12
1754 O O -0.380 12
1755 [ bonds ]
1756 N H
1757 N CA
1758 CA HA
1759 CA CB
1760 CA C
1761 CB HB1
1762 CB HB2
1763 CB CG
1764 CG CD1
1765 CG CD2
1766 CD1 HD1
1767 CD1 NE1
1768 CD2 CE2
1769 CD2 CE3
1770 NE1 HE1
1771 NE1 CE2
1772 CE2 CZ2
1773 CE3 HE3
1774 CE3 CZ3
1775 CZ2 HZ2
1776 CZ2 CH2
1777 CZ3 HZ3
1778 CZ3 CH2
1779 CH2 HH2
1780 C O
1781 -C N
1782 [ dihedrals ]
1783 -CA -C N CA
1784 -C N CA C
1785 N CA CB CG
1786 N CA C +N
1787 CA CB CG CD2
1788 CB CG CD1 NE1
1789 CG CD1 NE1 CE2
1790 CD1 NE1 CE2 CD2
1791 NE1 CE2 CD2 CE3
1792 NE1 CE2 CZ2 CH2
1793 CE2 CZ2 CH2 CZ3
1794 CZ2 CH2 CZ3 CE3
1795 CH2 CZ3 CE3 CD2
1796 CZ3 CE3 CD2 CE2
1797 CB CG CD2 CE3
1798 [ impropers ]
1799 -C CA N H improper_X_X_N_X
1800 CA +N C O improper_X_X_A_X
1801 N C CA CB improper_N_A_C1_C
1802 N C CA HA improper_X_X_C_X
1803 CA CG CB HB1 improper_X_X_C_X
1804 CA CG CB HB2 improper_X_X_C_X
1805 CB CD2 CG CD1 improper_X_X_A_X
1806 CG NE1 CD1 HD1 improper_X_X_A_X
1807 CD1 CE2 NE1 HE1 improper_X_X_N_X
1808 NE1 CD2 CE2 CZ2 improper_X_X_A_X
1809 CE2 CH2 CZ2 HZ2 improper_X_X_A_X
1810 CZ2 CZ3 CH2 HH2 improper_X_X_A_X
1811 CH2 CE3 CZ3 HZ3 improper_X_X_A_X
1812 CZ3 CD2 CE3 HE3 improper_X_X_A_X
1813 CG CD2 CE2 CE3 improper_X_X_A_X
1816 [ TYR ]
1817 [ atoms ]
1818 N N1 -0.333 0
1819 H HN 0.333 0
1820 CA C1 -0.119 1
1821 HA H 0.119 1
1822 CB C2 -0.238 2
1823 HB1 H 0.119 2
1824 HB2 H 0.119 2
1825 CG A6 0.000 3
1826 CD1 A6 -0.119 4
1827 HD1 H 0.119 4
1828 CE1 A6 -0.119 5
1829 HE1 H 0.119 5
1830 CZ A6 0.000 6
1831 OH OH -0.433 7
1832 HH HO 0.433 7
1833 CE2 A6 -0.119 8
1834 HE2 H 0.119 8
1835 CD2 A6 -0.119 9
1836 HD2 H 0.119 9
1837 C Aprime 0.380 10
1838 O O -0.380 10
1839 [ bonds ]
1840 N H
1841 N CA
1842 CA HA
1843 CA CB
1844 CA C
1845 CB HB1
1846 CB HB2
1847 CB CG
1848 CG CD1
1849 CG CD2
1850 CD1 HD1
1851 CD1 CE1
1852 CD2 HD2
1853 CD2 CE2
1854 CE1 HE1
1855 CE1 CZ
1856 CE2 HE2
1857 CE2 CZ
1858 CZ OH
1859 OH HH
1860 C O
1861 -C N
1862 [ dihedrals ]
1863 -CA -C N CA
1864 -C N CA C
1865 N CA CB CG
1866 N CA C +N
1867 CA CB CG CD2
1868 CB CG CD1 CE1
1869 CB CG CD2 CE2
1870 CG CD1 CE1 CZ
1871 CD1 CE1 CZ CE2
1872 CE1 CZ OH HO
1873 CE1 CZ CE2 CD2
1874 CZ CE2 CD2 CG
1875 [ impropers ]
1876 -C CA N H improper_X_X_N_X
1877 N C CA HA improper_X_X_C_X
1878 N C CA CB improper_N_A_C1_C
1879 CA CG CB HB1 improper_X_X_C_X
1880 CA CG CB HB2 improper_X_X_C_X
1881 CB CD2 CG CD1 improper_X_X_A_X
1882 CG CE1 CD1 HD1 improper_X_X_A_X
1883 CD1 CZ CE1 HE1 improper_X_X_A_X
1884 CE1 CE2 CZ OH improper_X_X_A_X
1885 CE2 CG CD2 HD2 improper_X_X_A_X
1886 CZ CD2 CE2 HE2 improper_X_X_A_X
1887 CA +N C O improper_X_X_A_X
1892 [ VAL ]
1893 [ atoms ]
1894 N N1 -0.333 0
1895 H HN 0.333 0
1896 CA C1 -0.119 1
1897 HA H 0.119 1
1898 CB C1 -0.119 2
1899 HB H 0.119 2
1900 CG1 C3 -0.357 3
1901 HG11 H 0.119 3
1902 HG12 H 0.119 3
1903 HG13 H 0.119 3
1904 CG2 C3 -0.357 4
1905 HG21 H 0.119 4
1906 HG22 H 0.119 4
1907 HG23 H 0.119 4
1908 C Aprime 0.380 5
1909 O O -0.380 5
1910 [ bonds ]
1911 N H
1912 N CA
1913 CA HA
1914 CA CB
1915 CA C
1916 CB HB
1917 CB CG1
1918 CB CG2
1919 CG1 HG11
1920 CG1 HG12
1921 CG1 HG13
1922 CG2 HG21
1923 CG2 HG22
1924 CG2 HG23
1925 C O
1926 -C N
1927 [ dihedrals ]
1928 -CA -C N CA
1929 -C N CA C
1930 N CA CB CG2
1931 N CA C +N
1932 CA CB CG2 HG23
1933 CA CB CG1 HG13
1934 [ impropers ]
1935 -C CA N H improper_X_X_N_X
1936 N C CA HA improper_X_X_C_X
1937 N C CA CB improper_N_A_C1_C
1938 CA CG2 CB HB improper_X_X_C_X
1939 CA CG2 CB CG1 improper_X_X_C_X
1940 CB HG13 CG1 HG11 improper_X_X_C_X
1941 CB HG13 CG1 HG12 improper_X_X_C_X
1942 CB HG23 CG2 HG21 improper_X_X_C_X
1943 CB HG23 CG2 HG22 improper_X_X_C_X
1944 CA +N C O improper_X_X_A_X
1948 [ CL ]
1949 [ atoms ]
1950 CL CL -1.000 0
1952 [ NA ]
1953 [ atoms ]
1954 NA NA 1.000 0
1956 [ FE ]
1957 [ atoms ]
1958 FE FE 2.000 0
1960 [ Ar ]
1961 [ atoms ]
1962 AR AR 0.000 0