| blob | 7587f8f1ff4f284222ec64e9205edcd06b314ffd |
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 0.533 5
90 CZ A6 0.000 6
91 NH1 M2 -0.666 7
92 HH11 HN 0.533 7
93 HH12 HN 0.533 7
94 NH2 M2 -0.666 8
95 HH21 HN 0.533 8
96 HH22 HN 0.533 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 0.333 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 0.840 3
287 OD1 Obis -0.920 3
288 OD2 Obis -0.920 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 0.840 4
556 OE1 Obis -0.920 4
557 OE2 Obis -0.920 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 0.200 3
997 ND1 N1 -0.300 3
998 HD1 HN 0.375 3
999 CE1 A5 0.206 3
1000 HE1 H 0.119 3
1001 NE2 N1 -0.300 3
1002 HE2 HN 0.375 3
1003 CD2 A5 0.206 3
1004 HD2 H 0.119 3
1005 C Aprime 0.380 4
1006 O O -0.380 4
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
1052 [ HOH ]
1053 ; SPC and encad water have identical charges.
1054 ; Include encadwater.itp instead of spc.itp to use the flexible encad bonds/angles
1055 ; instead of the rigid SPC model.
1056 [ atoms ]
1057 OW OW -0.82 0
1058 HW1 HW 0.41 0
1059 HW2 HW 0.41 0
1060 [ bonds ]
1061 OW HW1
1062 OW HW2
1065 [ ILE ]
1066 [ atoms ]
1067 N N1 -0.333 0
1068 H HN 0.333 0
1069 CA C1 -0.119 1
1070 HA H 0.119 1
1071 CB C1 -0.119 2
1072 HB H 0.119 2
1073 CG2 C3 -0.357 3
1074 HG21 H 0.119 3
1075 HG22 H 0.119 3
1076 HG23 H 0.119 3
1077 CG1 C2 -0.238 4
1078 HG11 H 0.119 4
1079 HG12 H 0.119 4
1080 CD C3 -0.357 5
1081 HD1 H 0.119 5
1082 HD2 H 0.119 5
1083 HD3 H 0.119 5
1084 C Aprime 0.380 6
1085 O O -0.380 6
1086 [ bonds ]
1087 N H
1088 N CA
1089 CA HA
1090 CA CB
1091 CA C
1092 CB HB
1093 CB CG1
1094 CB CG2
1095 CG1 HG11
1096 CG1 HG12
1097 CG1 CD
1098 CG2 HG21
1099 CG2 HG22
1100 CG2 HG23
1101 CD HD1
1102 CD HD2
1103 CD HD3
1104 C O
1105 -C N
1106 [ dihedrals ]
1107 -CA -C N CA
1108 -C N CA C
1109 N CA CB CG1
1110 N CA C +N
1111 CA CB CG2 HG23
1112 CA CB CG1 CD
1113 CB CG1 CD HD3
1114 [ impropers ]
1115 -C CA N H improper_X_X_N_X
1116 N C CA HA improper_X_X_C_X
1117 N C CA CB improper_N_A_C1_C
1118 CA CG1 CB CG2 improper_C1_C2_C1_C3
1119 CA CG1 CB HB improper_X_X_C_X
1120 CB CD CG1 HG11 improper_X_X_C_X
1121 CB CD CG1 HG12 improper_X_X_C_X
1122 CG1 HD3 CD HD1 improper_X_X_C_X
1123 CG1 HD3 CD HD2 improper_X_X_C_X
1124 CB HG23 CG2 HG21 improper_X_X_C_X
1125 CB HG23 CG2 HG22 improper_X_X_C_X
1126 CA +N C O improper_X_X_A_X
1130 [ LEU ]
1131 [ atoms ]
1132 N N1 -0.333 0
1133 H HN 0.333 0
1134 CA C1 -0.119 1
1135 HA H 0.119 1
1136 CB C2 -0.238 2
1137 HB1 H 0.119 2
1138 HB2 H 0.119 2
1139 CG C1 -0.119 3
1140 HG H 0.119 3
1141 CD1 C3 -0.357 4
1142 HD11 H 0.119 4
1143 HD12 H 0.119 4
1144 HD13 H 0.119 4
1145 CD2 C3 -0.357 5
1146 HD21 H 0.119 5
1147 HD22 H 0.119 5
1148 HD23 H 0.119 5
1149 C Aprime 0.380 6
1150 O O -0.380 6
1151 [ bonds ]
1152 N H
1153 N CA
1154 CA HA
1155 CA CB
1156 CA C
1157 CB HB1
1158 CB HB2
1159 CB CG
1160 CG HG
1161 CG CD1
1162 CG CD2
1163 CD1 HD11
1164 CD1 HD12
1165 CD1 HD13
1166 CD2 HD21
1167 CD2 HD22
1168 CD2 HD23
1169 C O
1170 -C N
1171 [ dihedrals ]
1172 -CA -C N CA
1173 -C N CA C
1174 N CA CB CG
1175 N CA C +N
1176 CA CB CG CD2
1177 CB CG CD1 HD13
1178 CB CG CD2 HD23
1179 [ impropers ]
1180 -C CA N H improper_X_X_N_X
1181 N C CA HA improper_X_X_C_X
1182 N C CA CB improper_N_A_C1_C
1183 CA CG CB HB1 improper_X_X_C_X
1184 CA CG CB HB2 improper_X_X_C_X
1185 CB CD2 CG HG improper_X_X_C_X
1186 CB CD2 CG CD1 improper_X_X_C_X
1187 CG HD13 CD1 HD11 improper_X_X_C_X
1188 CG HD13 CD1 HD12 improper_X_X_C_X
1189 CG HD23 CD2 HD21 improper_X_X_C_X
1190 CG HD23 CD2 HD22 improper_X_X_C_X
1191 CA +N C O improper_X_X_A_X
1194 [ LYS ] ; non-protonated - see LYSH for the most common state.
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 C2 -0.238 3
1204 HG1 H 0.119 3
1205 HG2 H 0.119 3
1206 CD C2 -0.238 4
1207 HD1 H 0.119 4
1208 HD2 H 0.119 4
1209 CE C2 -0.238 5
1210 HE1 H 0.119 5
1211 HE2 H 0.119 5
1212 NZ N2 -0.666 6
1213 HZ1 HN 0.333 6
1214 HZ2 HN 0.333 6
1215 C Aprime 0.380 7
1216 O O -0.380 7
1217 [ bonds ]
1218 N H
1219 N CA
1220 CA HA
1221 CA CB
1222 CA C
1223 CB HB1
1224 CB HB2
1225 CB CG
1226 CG HG1
1227 CG HG2
1228 CG CD
1229 CD HD1
1230 CD HD2
1231 CD CE
1232 CE HE1
1233 CE HE2
1234 CE NZ
1235 NZ HZ1
1236 NZ HZ2
1237 C O
1238 -C N
1239 [ dihedrals ]
1240 -CA -C N CA
1241 -C N CA C
1242 N CA CB CG
1243 N CA C +N
1244 CA CB CG CD
1245 CB CG CD CE
1246 CG CD CE NZ
1247 CD CE NZ HZ2
1248 [ impropers ]
1249 -C CA N H improper_X_X_N_X
1250 N C CA HA improper_X_X_C_X
1251 N C CA CB improper_N_A_C1_C
1252 CA CG CB HB1 improper_X_X_C_X
1253 CA CG CB HB2 improper_X_X_C_X
1254 CB CD CG HG1 improper_X_X_C_X
1255 CB CD CG HG2 improper_X_X_C_X
1256 CG CE CD HD1 improper_X_X_C_X
1257 CG CE CD HD2 improper_X_X_C_X
1258 CD NZ CE HE1 improper_X_X_C_X
1259 CD NZ CE HE2 improper_X_X_C_X
1260 CE HZ2 NZ HZ1 improper_X_X_M_X
1261 CA +N C O improper_X_X_A_X
1265 [ LYSH ]
1266 [ atoms ]
1267 N N1 -0.333 0
1268 H HN 0.333 0
1269 CA C1 -0.119 1
1270 HA H 0.119 1
1271 CB C2 -0.238 2
1272 HB1 H 0.119 2
1273 HB2 H 0.119 2
1274 CG C2 -0.238 3
1275 HG1 H 0.119 3
1276 HG2 H 0.119 3
1277 CD C2 -0.238 4
1278 HD1 H 0.119 4
1279 HD2 H 0.119 4
1280 CE C2 -0.238 5
1281 HE1 H 0.119 5
1282 HE2 H 0.119 5
1283 NZ M3 -0.710 6
1284 HZ1 HN 0.570 6
1285 HZ2 HN 0.570 6
1286 HZ3 HN 0.570 6
1287 C Aprime 0.380 7
1288 O O -0.380 7
1289 [ bonds ]
1290 N H
1291 N CA
1292 CA HA
1293 CA CB
1294 CA C
1295 CB HB1
1296 CB HB2
1297 CB CG
1298 CG HG1
1299 CG HG2
1300 CG CD
1301 CD HD1
1302 CD HD2
1303 CD CE
1304 CE HE1
1305 CE HE2
1306 CE NZ
1307 NZ HZ1
1308 NZ HZ2
1309 NZ HZ3
1310 C O
1311 -C N
1312 [ dihedrals ]
1313 -CA -C N CA
1314 -C N CA C
1315 N CA CB CG
1316 N CA C +N
1317 CA CB CG CD
1318 CB CG CD CE
1319 CG CD CE NZ
1320 CD CE NZ HZ3
1321 [ impropers ]
1322 -C CA N H improper_X_X_N_X
1323 N C CA HA improper_X_X_C_X
1324 N C CA CB improper_N_A_C1_C
1325 CA CG CB HB1 improper_X_X_C_X
1326 CA CG CB HB2 improper_X_X_C_X
1327 CB CD CG HG1 improper_X_X_C_X
1328 CB CD CG HG2 improper_X_X_C_X
1329 CG CE CD HD1 improper_X_X_C_X
1330 CG CE CD HD2 improper_X_X_C_X
1331 CD NZ CE HE1 improper_X_X_C_X
1332 CD NZ CE HE2 improper_X_X_C_X
1333 CE HZ3 NZ HZ1 improper_X_X_M3_X
1334 CE HZ3 NZ HZ2 improper_X_X_M3_X
1335 CA +N C O improper_X_X_A_X
1338 [ MET ]
1339 [ atoms ]
1340 N N1 -0.333 0
1341 H HN 0.333 0
1342 CA C1 -0.119 1
1343 HA H 0.119 1
1344 CB C2 -0.238 2
1345 HB1 H 0.119 2
1346 HB2 H 0.119 2
1347 CG C2 -0.238 3
1348 HG1 H 0.119 3
1349 HG2 H 0.119 3
1350 SD S 0.000 4
1351 CE C3 -0.357 5
1352 HE1 H 0.119 5
1353 HE2 H 0.119 5
1354 HE3 H 0.119 5
1355 C Aprime 0.380 6
1356 O O -0.380 6
1357 [ bonds ]
1358 N H
1359 N CA
1360 CA HA
1361 CA CB
1362 CA C
1363 CB HB1
1364 CB HB2
1365 CB CG
1366 CG HG1
1367 CG HG2
1368 CG SD
1369 SD CE
1370 CE HE1
1371 CE HE2
1372 CE HE3
1373 C O
1374 -C N
1375 [ dihedrals ]
1376 -CA -C N CA
1377 -C N CA C
1378 N CA CB CG
1379 N CA C +N
1380 CA CB CG SD
1381 CB CG SD CE
1382 CG SD CE HE3
1383 [ impropers ]
1384 -C CA N H improper_X_X_N_X
1385 N C CA HA improper_X_X_C_X
1386 N C CA CB improper_N_A_C1_C
1387 CA CG CB HB1 improper_X_X_C_X
1388 CA CG CB HB2 improper_X_X_C_X
1389 CB SD CG HG1 improper_X_X_C_X
1390 CB SD CG HG2 improper_X_X_C_X
1391 SD HE3 CE HE1 improper_X_X_C_X
1392 SD HE3 CE HE2 improper_X_X_C_X
1393 CA +N C O improper_X_X_A_X
1396 [ NAC ] ; metylamide, a.k.a NMA.
1397 [ atoms ]
1398 N N1 -0.333 1
1399 H HN 0.333 1
1400 CH3 C3 -0.357 2
1401 HH31 H 0.119 2
1402 HH32 H 0.119 2
1403 HH33 H 0.119 2
1404 [ bonds ]
1405 N H
1406 N CH3
1407 CH3 HH31
1408 CH3 HH32
1409 CH3 HH33
1410 -C N
1411 [ dihedrals ]
1412 -CA -C N CH3
1413 -C N CH3 HH33
1414 [ impropers ]
1415 -C CH3 N H improper_X_X_N_X
1416 N HH33 CH3 HH31 improper_X_X_C_X
1417 N HH33 CH3 HH32 improper_X_X_C_X
1420 [ NH2 ]
1421 [ atoms ]
1422 N N2 -0.666 1
1423 H1 HN 0.333 1
1424 H2 HN 0.333 1
1425 [ bonds ]
1426 -C N
1427 N H1
1428 N H2
1429 [ dihedrals ]
1430 -CA -C N H2
1431 [ impropers ]
1432 -C H2 N H1 improper_X_X_N_X
1435 [ NHE ]
1436 ; same as NH2
1437 [ atoms ]
1438 N N2 -0.666 1
1439 H1 HN 0.333 1
1440 H2 HN 0.333 1
1441 [ bonds ]
1442 -C N
1443 N H1
1444 N H2
1445 [ dihedrals ]
1446 -CA -C N H2
1447 [ impropers ]
1448 -C H2 N H1 improper_X_X_N_X
1451 [ PHE ]
1452 [ atoms ]
1453 N N1 -0.333 0
1454 H HN 0.333 0
1455 CA C1 -0.119 1
1456 HA H 0.119 1
1457 CB C2 -0.238 2
1458 HB1 H 0.119 2
1459 HB2 H 0.119 2
1460 CG A6 0.000 3
1461 CD1 A6 -0.119 4
1462 HD1 H 0.119 4
1463 CE1 A6 -0.119 5
1464 HE1 H 0.119 5
1465 CZ A6 -0.119 6
1466 HZ H 0.119 6
1467 CE2 A6 -0.119 7
1468 HE2 H 0.119 7
1469 CD2 A6 -0.119 8
1470 HD2 H 0.119 8
1471 C Aprime 0.380 9
1472 O O -0.380 9
1473 [ bonds ]
1474 N H
1475 N CA
1476 CA HA
1477 CA CB
1478 CA C
1479 CB HB1
1480 CB HB2
1481 CB CG
1482 CG CD1
1483 CG CD2
1484 CD1 HD1
1485 CD1 CE1
1486 CD2 HD2
1487 CD2 CE2
1488 CE1 HE1
1489 CE1 CZ
1490 CE2 HE2
1491 CE2 CZ
1492 CZ HZ
1493 C O
1494 -C N
1495 [ dihedrals ]
1496 -CA -C N CA
1497 -C N CA C
1498 N CA CB CG
1499 N CA C +N
1500 CA CB CG CD2
1501 CB CG CD1 CE1
1502 CB CG CD2 CE2
1503 CG CD1 CE1 CZ
1504 CD1 CE1 CZ CE2
1505 CE1 CZ CE2 CD2
1506 CZ CE2 CD2 CG
1507 [ impropers ]
1508 -C CA N H improper_X_X_N_X
1509 N C CA HA improper_X_X_C_X
1510 N C CA CB improper_N_A_C1_C
1511 CA CG CB HB1 improper_X_X_C_X
1512 CA CG CB HB2 improper_X_X_C_X
1513 CB CD2 CG CD1 improper_X_X_A_X
1514 CG CE1 CD1 HD1 improper_X_X_A_X
1515 CD1 CZ CE1 HE1 improper_X_X_A_X
1516 CE1 CE2 CZ HZ improper_X_X_A_X
1517 CE2 CG CD2 HD2 improper_X_X_A_X
1518 CZ CD2 CE2 HE2 improper_X_X_A_X
1519 CA +N C O improper_X_X_A_X
1522 [ PRO ]
1523 [ atoms ]
1524 N N 0.000 0
1525 CA C1 -0.119 1
1526 HA H 0.119 1
1527 CB CP -0.238 2
1528 HB1 H 0.119 2
1529 HB2 H 0.119 2
1530 CG CP -0.238 3
1531 HG1 H 0.119 3
1532 HG2 H 0.119 3
1533 CD CP -0.238 4
1534 HD1 H 0.119 4
1535 HD2 H 0.119 4
1536 C Aprime 0.380 5
1537 O O -0.380 5
1538 [ bonds ]
1539 N CA
1540 CA HA
1541 CA CB
1542 CA C
1543 CB HB1
1544 CB HB2
1545 CB CG
1546 CG HG1
1547 CG HG2
1548 CG CD
1549 CD HD1
1550 CD HD2
1551 CD N
1552 C O
1553 -C N
1554 [ dihedrals ]
1555 -CA -C N CD
1556 -C N CA C
1557 N CA CB CG
1558 N CA C +N
1559 CA CB CG CD
1560 CB CG CD N
1561 [ impropers ]
1562 -C CA N CD improper_X_X_N_X
1563 N C CA HA improper_X_X_C_X
1564 N C CA CB improper_N_A_C1_C
1565 CA CG CB HB1 improper_X_X_C_X
1566 CA CG CB HB2 improper_X_X_C_X
1567 CB CD CG HG1 improper_X_X_C_X
1568 CB CD CG HG2 improper_X_X_C_X
1569 CG N CD HD1 improper_X_X_C_X
1570 CG N CD HD2 improper_X_X_C_X
1571 -C CD N CA improper_X_X_N_X
1572 CA +N C O improper_X_X_A_X
1576 [ SER ]
1577 [ atoms ]
1578 N N1 -0.333 0
1579 H HN 0.333 0
1580 CA C1 -0.119 1
1581 HA H 0.119 1
1582 CB C2 -0.238 2
1583 HB1 H 0.119 2
1584 HB2 H 0.119 2
1585 OG OH -0.433 3
1586 HG HO 0.433 3
1587 C Aprime 0.380 4
1588 O O -0.380 4
1589 [ bonds ]
1590 N H
1591 N CA
1592 CA HA
1593 CA CB
1594 CA C
1595 CB HB1
1596 CB HB2
1597 CB OG
1598 OG HG
1599 C O
1600 -C N
1601 [ dihedrals ]
1602 -CA -C N CA
1603 -C N CA C
1604 N CA CB OG
1605 N CA C +N
1606 CA CB OG HG
1607 [ impropers ]
1608 -C CA N H improper_X_X_N_X
1609 N C CA HA improper_X_X_C_X
1610 N C CA CB improper_N_A_C1_C
1611 CA OG CB HB1 improper_X_X_C_X
1612 CA OG CB HB2 improper_X_X_C_X
1613 CA +N C O improper_X_X_A_X
1616 [ THR ]
1617 [ atoms ]
1618 N N1 -0.333 0
1619 H HN 0.333 0
1620 CA C1 -0.119 1
1621 HA H 0.119 1
1622 CB C1 -0.119 2
1623 HB H 0.119 2
1624 OG1 OH -0.433 3
1625 HG1 HO 0.433 3
1626 CG2 C3 -0.357 4
1627 HG21 H 0.119 4
1628 HG22 H 0.119 4
1629 HG23 H 0.119 4
1630 C Aprime 0.380 5
1631 O O -0.380 5
1632 [ bonds ]
1633 N H
1634 N CA
1635 CA HA
1636 CA CB
1637 CA C
1638 CB HB
1639 CB OG1
1640 CB CG2
1641 OG1 HG1
1642 CG2 HG21
1643 CG2 HG22
1644 CG2 HG23
1645 C O
1646 -C N
1647 [ dihedrals ]
1648 -CA -C N CA
1649 -C N CA C
1650 N CA CB CG2
1651 N CA C +N
1652 CA CB OG1 HG1
1653 CA CB CG2 HG23
1654 [ impropers ]
1655 -C CA N H improper_X_X_N_X
1656 N C CA HA improper_X_X_C_X
1657 N C CA CB improper_N_A_C1_C
1658 CA CG2 CB OG1 improper_X_X_C_X
1659 CA CG2 CB HB improper_X_X_C_X
1660 CB HG23 CG2 HG21 improper_X_X_C_X
1661 CB HG23 CG2 HG22 improper_X_X_C_X
1662 CA +N C O improper_X_X_A_X
1665 [ TRP ]
1666 [ atoms ]
1667 N N1 -0.333 0
1668 H HN 0.333 0
1669 CA C1 -0.119 1
1670 HA H 0.119 1
1671 CB C2 -0.238 2
1672 HB1 H 0.119 2
1673 HB2 H 0.119 2
1674 CG A5 0.000 3
1675 CD1 A5 -0.119 4
1676 HD1 H 0.119 4
1677 NE1 N1 -0.333 5
1678 HE1 HN 0.333 5
1679 CE2 A7 0.000 6
1680 CZ2 A6 -0.119 7
1681 HZ2 H 0.119 7
1682 CH2 A6 -0.119 8
1683 HH2 H 0.119 8
1684 CZ3 A6 -0.119 9
1685 HZ3 H 0.119 9
1686 CE3 A6 -0.119 10
1687 HE3 H 0.119 10
1688 CD2 A7 0.000 11
1689 C Aprime 0.380 12
1690 O O -0.380 12
1691 [ bonds ]
1692 N H
1693 N CA
1694 CA HA
1695 CA CB
1696 CA C
1697 CB HB1
1698 CB HB2
1699 CB CG
1700 CG CD1
1701 CG CD2
1702 CD1 HD1
1703 CD1 NE1
1704 CD2 CE2
1705 CD2 CE3
1706 NE1 HE1
1707 NE1 CE2
1708 CE2 CZ2
1709 CE3 HE3
1710 CE3 CZ3
1711 CZ2 HZ2
1712 CZ2 CH2
1713 CZ3 HZ3
1714 CZ3 CH2
1715 CH2 HH2
1716 C O
1717 -C N
1718 [ dihedrals ]
1719 -CA -C N CA
1720 -C N CA C
1721 N CA CB CG
1722 N CA C +N
1723 CA CB CG CD2
1724 CB CG CD1 NE1
1725 CG CD1 NE1 CE2
1726 CD1 NE1 CE2 CD2
1727 NE1 CE2 CD2 CE3
1728 NE1 CE2 CZ2 CH2
1729 CE2 CZ2 CH2 CZ3
1730 CZ2 CH2 CZ3 CE3
1731 CH2 CZ3 CE3 CD2
1732 CZ3 CE3 CD2 CE2
1733 CB CG CD2 CE3
1734 [ impropers ]
1735 -C CA N H improper_X_X_N_X
1736 CA +N C O improper_X_X_A_X
1737 N C CA CB improper_N_A_C1_C
1738 N C CA HA improper_X_X_C_X
1739 CA CG CB HB1 improper_X_X_C_X
1740 CA CG CB HB2 improper_X_X_C_X
1741 CB CD2 CG CD1 improper_X_X_A_X
1742 CG NE1 CD1 HD1 improper_X_X_A_X
1743 CD1 CE2 NE1 HE1 improper_X_X_N_X
1744 NE1 CD2 CE2 CZ2 improper_X_X_A_X
1745 CE2 CH2 CZ2 HZ2 improper_X_X_A_X
1746 CZ2 CZ3 CH2 HH2 improper_X_X_A_X
1747 CH2 CE3 CZ3 HZ3 improper_X_X_A_X
1748 CZ3 CD2 CE3 HE3 improper_X_X_A_X
1749 CG CD2 CE2 CE3 improper_X_X_A_X
1752 [ TYR ]
1753 [ atoms ]
1754 N N1 -0.333 0
1755 H HN 0.333 0
1756 CA C1 -0.119 1
1757 HA H 0.119 1
1758 CB C2 -0.238 2
1759 HB1 H 0.119 2
1760 HB2 H 0.119 2
1761 CG A6 0.000 3
1762 CD1 A6 -0.119 4
1763 HD1 H 0.119 4
1764 CE1 A6 -0.119 5
1765 HE1 H 0.119 5
1766 CZ A6 0.000 6
1767 OH OH -0.433 7
1768 HH HO 0.433 7
1769 CE2 A6 -0.119 8
1770 HE2 H 0.119 8
1771 CD2 A6 -0.119 9
1772 HD2 H 0.119 9
1773 C Aprime 0.380 10
1774 O O -0.380 10
1775 [ bonds ]
1776 N H
1777 N CA
1778 CA HA
1779 CA CB
1780 CA C
1781 CB HB1
1782 CB HB2
1783 CB CG
1784 CG CD1
1785 CG CD2
1786 CD1 HD1
1787 CD1 CE1
1788 CD2 HD2
1789 CD2 CE2
1790 CE1 HE1
1791 CE1 CZ
1792 CE2 HE2
1793 CE2 CZ
1794 CZ OH
1795 OH HH
1796 C O
1797 -C N
1798 [ dihedrals ]
1799 -CA -C N CA
1800 -C N CA C
1801 N CA CB CG
1802 N CA C +N
1803 CA CB CG CD2
1804 CB CG CD1 CE1
1805 CB CG CD2 CE2
1806 CG CD1 CE1 CZ
1807 CD1 CE1 CZ CE2
1808 CE1 CZ OH HO
1809 CE1 CZ CE2 CD2
1810 CZ CE2 CD2 CG
1811 [ impropers ]
1812 -C CA N H improper_X_X_N_X
1813 N C CA HA improper_X_X_C_X
1814 N C CA CB improper_N_A_C1_C
1815 CA CG CB HB1 improper_X_X_C_X
1816 CA CG CB HB2 improper_X_X_C_X
1817 CB CD2 CG CD1 improper_X_X_A_X
1818 CG CE1 CD1 HD1 improper_X_X_A_X
1819 CD1 CZ CE1 HE1 improper_X_X_A_X
1820 CE1 CE2 CZ OH improper_X_X_A_X
1821 CE2 CG CD2 HD2 improper_X_X_A_X
1822 CZ CD2 CE2 HE2 improper_X_X_A_X
1823 CA +N C O improper_X_X_A_X
1828 [ VAL ]
1829 [ atoms ]
1830 N N1 -0.333 0
1831 H HN 0.333 0
1832 CA C1 -0.119 1
1833 HA H 0.119 1
1834 CB C1 -0.119 2
1835 HB H 0.119 2
1836 CG1 C3 -0.357 3
1837 HG11 H 0.119 3
1838 HG12 H 0.119 3
1839 HG13 H 0.119 3
1840 CG2 C3 -0.357 4
1841 HG21 H 0.119 4
1842 HG22 H 0.119 4
1843 HG23 H 0.119 4
1844 C Aprime 0.380 5
1845 O O -0.380 5
1846 [ bonds ]
1847 N H
1848 N CA
1849 CA HA
1850 CA CB
1851 CA C
1852 CB HB
1853 CB CG1
1854 CB CG2
1855 CG1 HG11
1856 CG1 HG12
1857 CG1 HG13
1858 CG2 HG21
1859 CG2 HG22
1860 CG2 HG23
1861 C O
1862 -C N
1863 [ dihedrals ]
1864 -CA -C N CA
1865 -C N CA C
1866 N CA CB CG2
1867 N CA C +N
1868 CA CB CG2 HG23
1869 CA CB CG1 HG13
1870 [ impropers ]
1871 -C CA N H improper_X_X_N_X
1872 N C CA HA improper_X_X_C_X
1873 N C CA CB improper_N_A_C1_C
1874 CA CG2 CB HB improper_X_X_C_X
1875 CA CG2 CB CG1 improper_X_X_C_X
1876 CB HG13 CG1 HG11 improper_X_X_C_X
1877 CB HG13 CG1 HG12 improper_X_X_C_X
1878 CB HG23 CG2 HG21 improper_X_X_C_X
1879 CB HG23 CG2 HG22 improper_X_X_C_X
1880 CA +N C O improper_X_X_A_X
1884 [ CL ]
1885 [ atoms ]
1886 CL CL -1.000 0
1888 [ NA ]
1889 [ atoms ]
1890 NA NA 1.000 0
1892 [ FE ]
1893 [ atoms ]
1894 FE FE 2.000 0
1896 [ Ar ]
1897 [ atoms ]
1898 AR AR 0.000 0