| blob | 6fd391b0a4cdcc8e04484496cde15dd458c8ad61 |
1 [ bondedtypes ]
2 ; Col 1: Type of bond
3 ; Col 2: Type of angles
4 ; Col 3: Type of proper dihedrals
5 ; Col 4: Type of improper dihedrals
6 ; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
7 ; Col 6: Number of excluded neighbors for nonbonded interactions
8 ; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
9 ; Col 8: Remove impropers over the same bond as a proper if it is 1
10 ; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
11 1 1 9 4 1 3 1 0
13 ; now: water, ions, urea, terminal caps, AA's and terminal AA's
15 ; tip3p
16 [ HOH ]
17 [ atoms ]
18 OW OW -0.834 0
19 HW1 HW 0.417 0
20 HW2 HW 0.417 0
21 [ bonds ]
22 OW HW1
23 OW HW2
25 ; tip4p
26 [ HO4 ]
27 [ atoms ]
28 OW OW_tip4p 0.00 0
29 HW1 HW 0.52 0
30 HW2 HW 0.52 0
31 MW MW -1.04 0
32 [ bonds ]
33 OW HW1
34 OW HW2
36 [ IB+ ] ; big positive ion
37 [ atoms ]
38 IB IB 1.00000 1
40 [ Ca+ ]
41 [ atoms ]
42 Ca C0 2.00000 1
44 [ Cl- ]
45 [ atoms ]
46 Cl Cl -1.00000 1
48 [ Na+ ]
49 [ atoms ]
50 Na Na 1.00000 1
52 [ Mg+ ]
53 [ atoms ]
54 Mg MG 2.00000 1
56 [ K+ ]
57 [ atoms ]
58 K K 1.00000 1
60 [ Rb+ ]
61 [ atoms ]
62 Rb Rb 1.00000 1
64 [ Cs+ ]
65 [ atoms ]
66 CS Cs 1.00000 1
68 [ Li+ ]
69 [ atoms ]
70 Li Li 1.00000 1
72 [ Zn+ ]
73 [ atoms ]
74 Zn Zn 2.00000 1
76 [ URE ] ; urea added in by EJS, resp charges by Jim Caldwell
77 [ atoms ]
78 C C 0.880229 1
79 O O -0.613359 2
80 N1 N -0.923545 3
81 H11 H 0.395055 4
82 H12 H 0.395055 5
83 N2 N -0.923545 6
84 H21 H 0.395055 7
85 H22 H 0.395055 8
86 [ bonds ]
87 C N1
88 C N2
89 C O
90 N1 H11
91 N1 H12
92 N2 H21
93 N2 H22
94 [ impropers ]
95 N1 N2 C O
96 C H11 N1 H12
97 C H21 N2 H22
99 [ ACE ]
100 [ atoms ]
101 HH31 HC 0.11230 1
102 CH3 CT -0.36620 2
103 HH32 HC 0.11230 3
104 HH33 HC 0.11230 4
105 C C 0.59720 5
106 O O -0.56790 6
107 [ bonds ]
108 HH31 CH3
109 CH3 HH32
110 CH3 HH33
111 CH3 C
112 C O
113 [ impropers ]
114 CH3 +N C O
116 [ NME ]
117 [ atoms ]
118 N N -0.41570 1
119 H H 0.27190 2
120 CH3 CT -0.14900 3
121 HH31 H1 0.09760 4
122 HH32 H1 0.09760 5
123 HH33 H1 0.09760 6
124 [ bonds ]
125 N H
126 N CH3
127 CH3 HH31
128 CH3 HH32
129 CH3 HH33
130 -C N
131 [ impropers ]
132 -C CH3 N H
134 [ NHE ]
135 [ atoms ]
136 N N -0.46300 1
137 H1 H 0.23150 2
138 H2 H 0.23150 3
139 [ bonds ]
140 N H1
141 N H2
142 -C N
143 [ impropers ]
144 -C H1 N H2
146 [ NH2 ]
147 [ atoms ]
148 N N -0.46300 1
149 H1 H 0.23150 2
150 H2 H 0.23150 3
151 [ bonds ]
152 N H1
153 N H2
154 -C N
155 [ impropers ]
156 -C H1 N H2
158 ; Next are non-terminal AA's
160 [ ALA ]
161 [ atoms ]
162 N N -0.41570 1
163 H H 0.27190 2
164 CA CT 0.03370 3
165 HA H1 0.08230 4
166 CB CT -0.18250 5
167 HB1 HC 0.06030 6
168 HB2 HC 0.06030 7
169 HB3 HC 0.06030 8
170 C C 0.59730 9
171 O O -0.56790 10
172 [ bonds ]
173 N H
174 N CA
175 CA HA
176 CA CB
177 CA C
178 CB HB1
179 CB HB2
180 CB HB3
181 C O
182 -C N
183 [ impropers ]
184 -C CA N H
185 CA +N C O
187 [ GLY ]
188 [ atoms ]
189 N N -0.41570 1
190 H H 0.27190 2
191 CA CT -0.02520 3
192 HA1 H1 0.06980 4
193 HA2 H1 0.06980 5
194 C C 0.59730 6
195 O O -0.56790 7
196 [ bonds ]
197 N H
198 N CA
199 CA HA1
200 CA HA2
201 CA C
202 C O
203 -C N
204 [ impropers ]
205 -C CA N H
206 CA +N C O
208 [ SER ]
209 [ atoms ]
210 N N -0.41570 1
211 H H 0.27190 2
212 CA CT -0.02490 3
213 HA H1 0.08430 4
214 CB CT 0.21170 5
215 HB1 H1 0.03520 6
216 HB2 H1 0.03520 7
217 OG OH -0.65460 8
218 HG HO 0.42750 9
219 C C 0.59730 10
220 O O -0.56790 11
221 [ bonds ]
222 N H
223 N CA
224 CA HA
225 CA CB
226 CA C
227 CB HB1
228 CB HB2
229 CB OG
230 OG HG
231 C O
232 -C N
233 [ impropers ]
234 -C CA N H
235 CA +N C O
237 [ THR ]
238 [ atoms ]
239 N N -0.41570 1
240 H H 0.27190 2
241 CA CT -0.03890 3
242 HA H1 0.10070 4
243 CB CT 0.36540 5
244 HB H1 0.00430 6
245 CG2 CT -0.24380 7
246 HG21 HC 0.06420 8
247 HG22 HC 0.06420 9
248 HG23 HC 0.06420 10
249 OG1 OH -0.67610 11
250 HG1 HO 0.41020 12
251 C C 0.59730 13
252 O O -0.56790 14
253 [ bonds ]
254 N H
255 N CA
256 CA HA
257 CA CB
258 CA C
259 CB HB
260 CB CG2
261 CB OG1
262 CG2 HG21
263 CG2 HG22
264 CG2 HG23
265 OG1 HG1
266 C O
267 -C N
268 [ impropers ]
269 -C CA N H
270 CA +N C O
272 [ LEU ]
273 [ atoms ]
274 N N -0.41570 1
275 H H 0.27190 2
276 CA CT -0.05180 3
277 HA H1 0.09220 4
278 CB CT -0.11020 5
279 HB1 HC 0.04570 6
280 HB2 HC 0.04570 7
281 CG CT 0.35310 8
282 HG HC -0.03610 9
283 CD1 CT -0.41210 10
284 HD11 HC 0.10000 11
285 HD12 HC 0.10000 12
286 HD13 HC 0.10000 13
287 CD2 CT -0.41210 14
288 HD21 HC 0.10000 15
289 HD22 HC 0.10000 16
290 HD23 HC 0.10000 17
291 C C 0.59730 18
292 O O -0.56790 19
293 [ bonds ]
294 N H
295 N CA
296 CA HA
297 CA CB
298 CA C
299 CB HB1
300 CB HB2
301 CB CG
302 CG HG
303 CG CD1
304 CG CD2
305 CD1 HD11
306 CD1 HD12
307 CD1 HD13
308 CD2 HD21
309 CD2 HD22
310 CD2 HD23
311 C O
312 -C N
313 [ dihedrals ]
314 C CA CB CG torsion_LEU_C_CA_CB_CG_mult1
315 C CA CB CG torsion_LEU_C_CA_CB_CG_mult2
316 C CA CB CG torsion_LEU_C_CA_CB_CG_mult3
317 [ impropers ]
318 -C CA N H
319 CA +N C O
321 [ ILE ]
322 [ atoms ]
323 N N -0.41570 1
324 H H 0.27190 2
325 CA CT -0.05970 3
326 HA H1 0.08690 4
327 CB CT 0.13030 5
328 HB HC 0.01870 6
329 CG2 CT -0.32040 7
330 HG21 HC 0.08820 8
331 HG22 HC 0.08820 9
332 HG23 HC 0.08820 10
333 CG1 CT -0.04300 11
334 HG11 HC 0.02360 12
335 HG12 HC 0.02360 13
336 CD CT -0.06600 14
337 HD1 HC 0.01860 15
338 HD2 HC 0.01860 16
339 HD3 HC 0.01860 17
340 C C 0.59730 18
341 O O -0.56790 19
342 [ bonds ]
343 N H
344 N CA
345 CA HA
346 CA CB
347 CA C
348 CB HB
349 CB CG2
350 CB CG1
351 CG2 HG21
352 CG2 HG22
353 CG2 HG23
354 CG1 HG11
355 CG1 HG12
356 CG1 CD
357 CD HD1
358 CD HD2
359 CD HD3
360 C O
361 -C N
362 [ dihedrals ]
363 N CA CB CG2 torsion_ILE_N_CA_CB_CG2_mult1
364 N CA CB CG2 torsion_ILE_N_CA_CB_CG2_mult2
365 [ impropers ]
366 -C CA N H
367 CA +N C O
369 [ VAL ]
370 [ atoms ]
371 N N -0.41570 1
372 H H 0.27190 2
373 CA CT -0.08750 3
374 HA H1 0.09690 4
375 CB CT 0.29850 5
376 HB HC -0.02970 6
377 CG1 CT -0.31920 7
378 HG11 HC 0.07910 8
379 HG12 HC 0.07910 9
380 HG13 HC 0.07910 10
381 CG2 CT -0.31920 11
382 HG21 HC 0.07910 12
383 HG22 HC 0.07910 13
384 HG23 HC 0.07910 14
385 C C 0.59730 15
386 O O -0.56790 16
387 [ bonds ]
388 N H
389 N CA
390 CA HA
391 CA CB
392 CA C
393 CB HB
394 CB CG1
395 CB CG2
396 CG1 HG11
397 CG1 HG12
398 CG1 HG13
399 CG2 HG21
400 CG2 HG22
401 CG2 HG23
402 C O
403 -C N
404 [ impropers ]
405 -C CA N H
406 CA +N C O
408 [ ASN ]
409 [ atoms ]
410 N N -0.41570 1
411 H H 0.27190 2
412 CA CT 0.01430 3
413 HA H1 0.10480 4
414 CB CT -0.20410 5
415 HB1 HC 0.07970 6
416 HB2 HC 0.07970 7
417 CG C 0.71300 8
418 OD1 O -0.59310 9
419 ND2 N -0.91910 10
420 HD21 H 0.41960 11
421 HD22 H 0.41960 12
422 C C 0.59730 13
423 O O -0.56790 14
424 [ bonds ]
425 N H
426 N CA
427 CA HA
428 CA CB
429 CA C
430 CB HB1
431 CB HB2
432 CB CG
433 CG OD1
434 CG ND2
435 ND2 HD21
436 ND2 HD22
437 C O
438 -C N
439 [ dihedrals ]
440 C CA CB CG torsion_ASN_C_CA_CB_CG_mult1
441 C CA CB CG torsion_ASN_C_CA_CB_CG_mult2
442 C CA CB CG torsion_ASN_C_CA_CB_CG_mult3
443 C CA CB CG torsion_ASN_C_CA_CB_CG_mult4
444 C CA CB CG torsion_ASN_C_CA_CB_CG_mult5
445 C CA CB CG torsion_ASN_C_CA_CB_CG_mult6
446 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult1
447 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult2
448 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult3
449 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult4
450 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult5
451 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult6
452 [ impropers ]
453 -C CA N H
454 CA +N C O
455 CB ND2 CG OD1
456 CG HD21 ND2 HD22
458 [ GLN ]
459 [ atoms ]
460 N N -0.41570 1
461 H H 0.27190 2
462 CA CT -0.00310 3
463 HA H1 0.08500 4
464 CB CT -0.00360 5
465 HB1 HC 0.01710 6
466 HB2 HC 0.01710 7
467 CG CT -0.06450 8
468 HG1 HC 0.03520 9
469 HG2 HC 0.03520 10
470 CD C 0.69510 11
471 OE1 O -0.60860 12
472 NE2 N -0.94070 13
473 HE21 H 0.42510 14
474 HE22 H 0.42510 15
475 C C 0.59730 16
476 O O -0.56790 17
477 [ bonds ]
478 N H
479 N CA
480 CA HA
481 CA CB
482 CA C
483 CB HB1
484 CB HB2
485 CB CG
486 CG HG1
487 CG HG2
488 CG CD
489 CD OE1
490 CD NE2
491 NE2 HE21
492 NE2 HE22
493 C O
494 -C N
495 [ impropers ]
496 -C CA N H
497 CA +N C O
498 CG NE2 CD OE1
499 CD HE21 NE2 HE22
501 [ ARG ]
502 [ atoms ]
503 N N -0.34790 1
504 H H 0.27470 2
505 CA CT -0.26370 3
506 HA H1 0.15600 4
507 CB CT -0.00070 5
508 HB1 HC 0.03270 6
509 HB2 HC 0.03270 7
510 CG CT 0.03900 8
511 HG1 HC 0.02850 9
512 HG2 HC 0.02850 10
513 CD CT 0.04860 11
514 HD1 H1 0.06870 12
515 HD2 H1 0.06870 13
516 NE N2 -0.52950 14
517 HE H 0.34560 15
518 CZ CA 0.80760 16
519 NH1 N2 -0.86270 17
520 HH11 H 0.44780 18
521 HH12 H 0.44780 19
522 NH2 N2 -0.86270 20
523 HH21 H 0.44780 21
524 HH22 H 0.44780 22
525 C C 0.73410 23
526 O O -0.58940 24
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 HG1
537 CG HG2
538 CG CD
539 CD HD1
540 CD HD2
541 CD NE
542 NE HE
543 NE CZ
544 CZ NH1
545 CZ NH2
546 NH1 HH11
547 NH1 HH12
548 NH2 HH21
549 NH2 HH22
550 C O
551 -C N
552 [ impropers ]
553 -C CA N H
554 CA +N C O
555 NE NH1 CZ NH2
556 CD CZ NE HE
557 CZ HH11 NH1 HH12
558 CZ HH21 NH2 HH22
560 [ HID ]
561 [ atoms ]
562 N N -0.41570 1
563 H H 0.27190 2
564 CA CT 0.01880 3
565 HA H1 0.08810 4
566 CB CT -0.04620 5
567 HB1 HC 0.04020 6
568 HB2 HC 0.04020 7
569 CG CC -0.02660 8
570 ND1 NA -0.38110 9
571 HD1 H 0.36490 10
572 CE1 CR 0.20570 11
573 HE1 H5 0.13920 12
574 NE2 NB -0.57270 13
575 CD2 CV 0.12920 14
576 HD2 H4 0.11470 15
577 C C 0.59730 16
578 O O -0.56790 17
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 HD1
591 ND1 CE1
592 CE1 HE1
593 CE1 NE2
594 NE2 CD2
595 CD2 HD2
596 C O
597 -C N
598 [ impropers ]
599 -C CA N H
600 CA +N C O
601 CG CE1 ND1 HD1
602 CG NE2 CD2 HD2
603 ND1 NE2 CE1 HE1
604 ND1 CD2 CG CB
606 [ HIE ]
607 [ atoms ]
608 N N -0.41570 1
609 H H 0.27190 2
610 CA CT -0.05810 3
611 HA H1 0.13600 4
612 CB CT -0.00740 5
613 HB1 HC 0.03670 6
614 HB2 HC 0.03670 7
615 CG CC 0.18680 8
616 ND1 NB -0.54320 9
617 CE1 CR 0.16350 10
618 HE1 H5 0.14350 11
619 NE2 NA -0.27950 12
620 HE2 H 0.33390 13
621 CD2 CW -0.22070 14
622 HD2 H4 0.18620 15
623 C C 0.59730 16
624 O O -0.56790 17
625 [ bonds ]
626 N H
627 N CA
628 CA HA
629 CA CB
630 CA C
631 CB HB2
632 CB HB1
633 CB CG
634 CG ND1
635 CG CD2
636 ND1 CE1
637 CE1 HE1
638 CE1 NE2
639 NE2 HE2
640 NE2 CD2
641 CD2 HD2
642 C O
643 -C N
644 [ impropers ]
645 -C CA N H
646 CA +N C O
647 CE1 CD2 NE2 HE2
648 CG NE2 CD2 HD2
649 ND1 NE2 CE1 HE1
650 ND1 CD2 CG CB
652 [ HIP ]
653 [ atoms ]
654 N N -0.34790 1
655 H H 0.27470 2
656 CA CT -0.13540 3
657 HA H1 0.12120 4
658 CB CT -0.04140 5
659 HB1 HC 0.08100 6
660 HB2 HC 0.08100 7
661 CG CC -0.00120 8
662 ND1 NA -0.15130 9
663 HD1 H 0.38660 10
664 CE1 CR -0.01700 11
665 HE1 H5 0.26810 12
666 NE2 NA -0.17180 13
667 HE2 H 0.39110 14
668 CD2 CW -0.11410 15
669 HD2 H4 0.23170 16
670 C C 0.73410 17
671 O O -0.58940 18
672 [ bonds ]
673 N H
674 N CA
675 CA HA
676 CA CB
677 CA C
678 CB HB1
679 CB HB2
680 CB CG
681 CG ND1
682 CG CD2
683 ND1 HD1
684 ND1 CE1
685 CE1 HE1
686 CE1 NE2
687 NE2 HE2
688 NE2 CD2
689 CD2 HD2
690 C O
691 -C N
692 [ impropers ]
693 -C CA N H
694 CA +N C O
695 CG CE1 ND1 HD1
696 CE1 CD2 NE2 HE2
697 CG NE2 CD2 HD2
698 ND1 NE2 CE1 HE1
699 ND1 CD2 CG CB
701 [ TRP ]
702 [ atoms ]
703 N N -0.41570 1
704 H H 0.27190 2
705 CA CT -0.02750 3
706 HA H1 0.11230 4
707 CB CT -0.00500 5
708 HB1 HC 0.03390 6
709 HB2 HC 0.03390 7
710 CG C* -0.14150 8
711 CD1 CW -0.16380 9
712 HD1 H4 0.20620 10
713 NE1 NA -0.34180 11
714 HE1 H 0.34120 12
715 CE2 CN 0.13800 13
716 CZ2 CA -0.26010 14
717 HZ2 HA 0.15720 15
718 CH2 CA -0.11340 16
719 HH2 HA 0.14170 17
720 CZ3 CA -0.19720 18
721 HZ3 HA 0.14470 19
722 CE3 CA -0.23870 20
723 HE3 HA 0.17000 21
724 CD2 CB 0.12430 22
725 C C 0.59730 23
726 O O -0.56790 24
727 [ bonds ]
728 N H
729 N CA
730 CA HA
731 CA CB
732 CA C
733 CB HB1
734 CB HB2
735 CB CG
736 CG CD1
737 CG CD2
738 CD1 HD1
739 CD1 NE1
740 NE1 HE1
741 NE1 CE2
742 CE2 CZ2
743 CE2 CD2
744 CZ2 HZ2
745 CZ2 CH2
746 CH2 HH2
747 CH2 CZ3
748 CZ3 HZ3
749 CZ3 CE3
750 CE3 HE3
751 CE3 CD2
752 C O
753 -C N
754 [ impropers ]
755 -C CA N H
756 CA +N C O
757 CD1 CE2 NE1 HE1
758 CE2 CH2 CZ2 HZ2
759 CZ2 CZ3 CH2 HH2
760 CH2 CE3 CZ3 HZ3
761 CZ3 CD2 CE3 HE3
762 CG NE1 CD1 HD1
763 CD1 CD2 CG CB
765 [ PHE ]
766 [ atoms ]
767 N N -0.41570 1
768 H H 0.27190 2
769 CA CT -0.00240 3
770 HA H1 0.09780 4
771 CB CT -0.03430 5
772 HB1 HC 0.02950 6
773 HB2 HC 0.02950 7
774 CG CA 0.01180 8
775 CD1 CA -0.12560 9
776 HD1 HA 0.13300 10
777 CE1 CA -0.17040 11
778 HE1 HA 0.14300 12
779 CZ CA -0.10720 13
780 HZ HA 0.12970 14
781 CE2 CA -0.17040 15
782 HE2 HA 0.14300 16
783 CD2 CA -0.12560 17
784 HD2 HA 0.13300 18
785 C C 0.59730 19
786 O O -0.56790 20
787 [ bonds ]
788 N H
789 N CA
790 CA HA
791 CA CB
792 CA C
793 CB HB1
794 CB HB2
795 CB CG
796 CG CD1
797 CG CD2
798 CD1 HD1
799 CD1 CE1
800 CE1 HE1
801 CE1 CZ
802 CZ HZ
803 CZ CE2
804 CE2 HE2
805 CE2 CD2
806 CD2 HD2
807 C O
808 -C N
809 [ impropers ]
810 -C CA N H
811 CA +N C O
812 CG CE2 CD2 HD2
813 CZ CD2 CE2 HE2
814 CE1 CE2 CZ HZ
815 CD1 CZ CE1 HE1
816 CG CE1 CD1 HD1
817 CD1 CD2 CG CB
819 [ TYR ]
820 [ atoms ]
821 N N -0.41570 1
822 H H 0.27190 2
823 CA CT -0.00140 3
824 HA H1 0.08760 4
825 CB CT -0.01520 5
826 HB1 HC 0.02950 6
827 HB2 HC 0.02950 7
828 CG CA -0.00110 8
829 CD1 CA -0.19060 9
830 HD1 HA 0.16990 10
831 CE1 CA -0.23410 11
832 HE1 HA 0.16560 12
833 CZ C 0.32260 13
834 OH OH -0.55790 14
835 HH HO 0.39920 15
836 CE2 CA -0.23410 16
837 HE2 HA 0.16560 17
838 CD2 CA -0.19060 18
839 HD2 HA 0.16990 19
840 C C 0.59730 20
841 O O -0.56790 21
842 [ bonds ]
843 N H
844 N CA
845 CA HA
846 CA CB
847 CA C
848 CB HB1
849 CB HB2
850 CB CG
851 CG CD1
852 CG CD2
853 CD1 HD1
854 CD1 CE1
855 CE1 HE1
856 CE1 CZ
857 CZ OH
858 CZ CE2
859 OH HH
860 CE2 HE2
861 CE2 CD2
862 CD2 HD2
863 C O
864 -C N
865 [ impropers ]
866 -C CA N H
867 CA +N C O
868 CG CE2 CD2 HD2
869 CZ CD2 CE2 HE2
870 CD1 CZ CE1 HE1
871 CG CE1 CD1 HD1
872 CD1 CD2 CG CB
873 CE1 CE2 CZ OH
875 [ GLU ]
876 [ atoms ]
877 N N -0.51630 1
878 H H 0.29360 2
879 CA CT 0.03970 3
880 HA H1 0.11050 4
881 CB CT 0.05600 5
882 HB1 HC -0.01730 6
883 HB2 HC -0.01730 7
884 CG CT 0.01360 8
885 HG1 HC -0.04250 9
886 HG2 HC -0.04250 10
887 CD C 0.80540 11
888 OE1 O2 -0.81880 12
889 OE2 O2 -0.81880 13
890 C C 0.53660 14
891 O O -0.58190 15
892 [ bonds ]
893 N H
894 N CA
895 CA HA
896 CA CB
897 CA C
898 CB HB1
899 CB HB2
900 CB CG
901 CG HG1
902 CG HG2
903 CG CD
904 CD OE1
905 CD OE2
906 C O
907 -C N
908 [ impropers ]
909 -C CA N H
910 CA +N C O
911 CG OE1 CD OE2
913 [ ASP ]
914 [ atoms ]
915 N N -0.51630 1
916 H H 0.29360 2
917 CA CT 0.03810 3
918 HA H1 0.08800 4
919 CB CT -0.03030 5
920 HB1 HC -0.01220 6
921 HB2 HC -0.01220 7
922 CG C 0.79940 8
923 OD1 O2 -0.80140 9
924 OD2 O2 -0.80140 10
925 C C 0.53660 11
926 O O -0.58190 12
927 [ bonds ]
928 N H
929 N CA
930 CA HA
931 CA CB
932 CA C
933 CB HB1
934 CB HB2
935 CB CG
936 CG OD1
937 CG OD2
938 C O
939 -C N
940 [ dihedrals ]
941 N CA CB CG torsion_ASP_N_CA_CB_CG_mult1
942 N CA CB CG torsion_ASP_N_CA_CB_CG_mult2
943 N CA CB CG torsion_ASP_N_CA_CB_CG_mult3
944 N CA CB CG torsion_ASP_N_CA_CB_CG_mult4
945 N CA CB CG torsion_ASP_N_CA_CB_CG_mult5
946 N CA CB CG torsion_ASP_N_CA_CB_CG_mult6
947 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult1
948 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult2
949 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult3
950 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult4
951 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult5
952 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult6
953 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult1
954 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult2
955 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult3
956 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult4
957 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult5
958 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult6
959 [ impropers ]
960 -C CA N H
961 CA +N C O
962 CB OD1 CG OD2
964 [ LYS ]
965 [ atoms ]
966 N N -0.34790 1
967 H H 0.27470 2
968 CA CT -0.24000 3
969 HA H1 0.14260 4
970 CB CT -0.00940 5
971 HB1 HC 0.03620 6
972 HB2 HC 0.03620 7
973 CG CT 0.01870 8
974 HG1 HC 0.01030 9
975 HG2 HC 0.01030 10
976 CD CT -0.04790 11
977 HD1 HC 0.06210 12
978 HD2 HC 0.06210 13
979 CE CT -0.01430 14
980 HE1 HP 0.11350 15
981 HE2 HP 0.11350 16
982 NZ N3 -0.38540 17
983 HZ1 H 0.34000 18
984 HZ2 H 0.34000 19
985 HZ3 H 0.34000 20
986 C C 0.73410 21
987 O O -0.58940 22
988 [ bonds ]
989 N H
990 N CA
991 CA HA
992 CA CB
993 CA C
994 CB HB1
995 CB HB2
996 CB CG
997 CG HG1
998 CG HG2
999 CG CD
1000 CD HD1
1001 CD HD2
1002 CD CE
1003 CE HE1
1004 CE HE2
1005 CE NZ
1006 NZ HZ1
1007 NZ HZ2
1008 NZ HZ3
1009 C O
1010 -C N
1011 [ impropers ]
1012 -C CA N H
1013 CA +N C O
1015 [ ORN ] ; charges taken from amber99.prm of tinker 4.0
1016 [ atoms ]
1017 N N -0.34790 1
1018 H H 0.27470 2
1019 CA CT -0.24000 3
1020 HA H1 0.14260 4
1021 CB CT 0.00990 5
1022 HB1 HC 0.03620 6
1023 HB2 HC 0.03620 7
1024 CG CT -0.02790 8
1025 HG1 HC 0.06210 9
1026 HG2 HC 0.06210 10
1027 CD CT -0.01430 11
1028 HD1 HP 0.11350 12
1029 HD2 HP 0.11350 13
1030 NE N3 -0.38540 14
1031 HE1 H 0.34000 15
1032 HE2 H 0.34000 16
1033 HE3 H 0.34000 17
1034 C C 0.73410 18
1035 O O -0.58940 19
1036 [ bonds ]
1037 N H
1038 N CA
1039 CA HA
1040 CA CB
1041 CA C
1042 CB HB1
1043 CB HB2
1044 CB CG
1045 CG HG1
1046 CG HG2
1047 CG CD
1048 CD HD1
1049 CD HD2
1050 CD NE
1051 NE HE1
1052 NE HE2
1053 NE HE3
1054 C O
1055 -C N
1056 [ impropers ]
1057 -C CA N H
1058 CA +N C O
1060 [ DAB ] ; sidechain charges fit to maintain heavy atom charge group trend LYS -> ORN -> DAB
1061 [ atoms ]
1062 N N -0.34790 1
1063 H H 0.27470 2
1064 CA CT -0.24000 3
1065 HA H1 0.14260 4
1066 CB CT 0.02920 5
1067 HB1 HC 0.07470 6
1068 HB2 HC 0.07470 7
1069 CG CT -0.01430 8
1070 HG1 HP 0.11350 9
1071 HG2 HP 0.11350 10
1072 ND N3 -0.38540 11
1073 HD1 H 0.34000 12
1074 HD2 H 0.34000 13
1075 HD3 H 0.34000 14
1076 C C 0.73410 15
1077 O O -0.58940 16
1078 [ bonds ]
1079 N H
1080 N CA
1081 CA HA
1082 CA CB
1083 CA C
1084 CB HB1
1085 CB HB2
1086 CB CG
1087 CG HG1
1088 CG HG2
1089 CG ND
1090 ND HD1
1091 ND HD2
1092 ND HD3
1093 C O
1094 -C N
1095 [ impropers ]
1096 -C CA N H
1097 CA +N C O
1099 [ LYN ]
1100 [ atoms ]
1101 N N -0.41570 1
1102 H H 0.27190 2
1103 CA CT -0.07206 3
1104 HA H1 0.09940 4
1105 CB CT -0.04845 5
1106 HB1 HC 0.03400 6
1107 HB2 HC 0.03400 7
1108 CG CT 0.06612 8
1109 HG1 HC 0.01041 9
1110 HG2 HC 0.01041 10
1111 CD CT -0.03768 11
1112 HD1 HC 0.01155 12
1113 HD2 HC 0.01155 13
1114 CE CT 0.32604 14
1115 HE1 HP -0.03358 15
1116 HE2 HP -0.03358 16
1117 NZ N3 -1.03581 17
1118 HZ1 H 0.38604 18
1119 HZ2 H 0.38604 19
1120 C C 0.59730 20
1121 O O -0.56790 21
1122 [ bonds ]
1123 N H
1124 N CA
1125 CA HA
1126 CA CB
1127 CA C
1128 CB HB1
1129 CB HB2
1130 CB CG
1131 CG HG1
1132 CG HG2
1133 CG CD
1134 CD HD1
1135 CD HD2
1136 CD CE
1137 CE HE1
1138 CE HE2
1139 CE NZ
1140 NZ HZ1
1141 NZ HZ2
1142 C O
1143 -C N
1144 [ impropers ]
1145 -C CA N H
1146 CA +N C O
1148 [ PRO ]
1149 [ atoms ]
1150 N N -0.25480 1
1151 CD CT 0.01920 2
1152 HD1 H1 0.03910 3
1153 HD2 H1 0.03910 4
1154 CG CT 0.01890 5
1155 HG1 HC 0.02130 6
1156 HG2 HC 0.02130 7
1157 CB CT -0.00700 8
1158 HB1 HC 0.02530 9
1159 HB2 HC 0.02530 10
1160 CA CT -0.02660 11
1161 HA H1 0.06410 12
1162 C C 0.58960 13
1163 O O -0.57480 14
1164 [ bonds ]
1165 N CD
1166 N CA
1167 CD HD1
1168 CD HD2
1169 CD CG
1170 CG HG1
1171 CG HG2
1172 CG CB
1173 CB HB1
1174 CB HB2
1175 CB CA
1176 CA HA
1177 CA C
1178 C O
1179 -C N
1180 [ impropers ]
1181 CA +N C O
1182 -C CD N CA
1184 [ HYP ] ; S Park, R J Radmer, T E Klein & V S Pande (submitted).
1185 [ atoms ]
1186 N N -0.25480 1
1187 CD2 CT 0.05950 2
1188 HD21 H1 0.07000 3
1189 HD22 H1 0.07000 4
1190 CG CT 0.04000 5
1191 HG H1 0.04160 6
1192 OD1 OH -0.61340 7
1193 HD1 HO 0.38510 8
1194 CB CT 0.02030 9
1195 HB1 HC 0.04260 10
1196 HB2 HC 0.04260 11
1197 CA CT 0.00470 12
1198 HA H1 0.07700 13
1199 C C 0.58960 14
1200 O O -0.57480 15
1201 [ bonds ]
1202 N CD2
1203 N CA
1204 CD2 HD21
1205 CD2 HD22
1206 CD2 CG
1207 CG HG
1208 CG OD1
1209 CG CB
1210 OD1 HD1
1211 CB HB1
1212 CB HB2
1213 CB CA
1214 CA HA
1215 CA C
1216 C O
1217 -C N
1218 [ impropers ]
1219 CA +N C O
1220 -C CD2 N CA
1222 [ CYN ]
1223 [ atoms ]
1224 N N -0.41570 1
1225 H H 0.27190 2
1226 CA CT 0.02130 3
1227 HA H1 0.11240 4
1228 CB CT -0.12310 5
1229 HB1 H1 0.11120 6
1230 HB2 H1 0.11120 7
1231 SG SH -0.31190 8
1232 HG HS 0.19330 9
1233 C C 0.59730 10
1234 O O -0.56790 11
1235 [ bonds ]
1236 N H
1237 N CA
1238 CA HA
1239 CA CB
1240 CA C
1241 CB HB1
1242 CB HB2
1243 CB SG
1244 SG HG
1245 C O
1246 -C N
1247 [ impropers ]
1248 -C CA N H
1249 CA +N C O
1251 [ CYM ]
1252 [ atoms ]
1253 N N -0.41570 1
1254 H H 0.27190 2
1255 CA CT -0.03510 3
1256 HA H1 0.05080 4
1257 CB CT -0.24130 5
1258 HB1 H1 0.11220 6
1259 HB2 H1 0.11220 7
1260 SG SH -0.88440 8
1261 C C 0.59730 9
1262 O O -0.56790 10
1263 [ bonds ]
1264 N H
1265 N CA
1266 CA HA
1267 CA CB
1268 CA C
1269 CB HB1
1270 CB HB2
1271 CB SG
1272 C O
1273 -C N
1274 [ impropers ]
1275 -C CA N H
1276 CA +N C O
1278 [ CYX ]
1279 [ atoms ]
1280 N N -0.41570 1
1281 H H 0.27190 2
1282 CA CT 0.04290 3
1283 HA H1 0.07660 4
1284 CB CT -0.07900 5
1285 HB1 H1 0.09100 6
1286 HB2 H1 0.09100 7
1287 SG S -0.10810 8
1288 C C 0.59730 9
1289 O O -0.56790 10
1290 [ bonds ]
1291 N H
1292 N CA
1293 CA HA
1294 CA CB
1295 CA C
1296 CB HB1
1297 CB HB2
1298 CB SG
1299 C O
1300 -C N
1301 [ impropers ]
1302 -C CA N H
1303 CA +N C O
1305 [ CYS2 ]
1306 [ atoms ]
1307 N N -0.41570 1
1308 H H 0.27190 2
1309 CA CT 0.04290 3
1310 HA H1 0.07660 4
1311 CB CT -0.07900 5
1312 HB1 H1 0.09100 6
1313 HB2 H1 0.09100 7
1314 SG S -0.10810 8
1315 C C 0.59730 9
1316 O O -0.56790 10
1317 [ bonds ]
1318 N H
1319 N CA
1320 CA HA
1321 CA CB
1322 CA C
1323 CB HB1
1324 CB HB2
1325 CB SG
1326 C O
1327 -C N
1328 [ impropers ]
1329 -C CA N H
1330 CA +N C O
1332 [ MET ]
1333 [ atoms ]
1334 N N -0.41570 1
1335 H H 0.27190 2
1336 CA CT -0.02370 3
1337 HA H1 0.08800 4
1338 CB CT 0.03420 5
1339 HB1 HC 0.02410 6
1340 HB2 HC 0.02410 7
1341 CG CT 0.00180 8
1342 HG1 H1 0.04400 9
1343 HG2 H1 0.04400 10
1344 SD S -0.27370 11
1345 CE CT -0.05360 12
1346 HE1 H1 0.06840 13
1347 HE2 H1 0.06840 14
1348 HE3 H1 0.06840 15
1349 C C 0.59730 16
1350 O O -0.56790 17
1351 [ bonds ]
1352 N H
1353 N CA
1354 CA HA
1355 CA CB
1356 CA C
1357 CB HB1
1358 CB HB2
1359 CB CG
1360 CG HG1
1361 CG HG2
1362 CG SD
1363 SD CE
1364 CE HE1
1365 CE HE2
1366 CE HE3
1367 C O
1368 -C N
1369 [ impropers ]
1370 -C CA N H
1371 CA +N C O
1373 ; non-terminal acidic AA's
1375 [ ASH ]
1376 [ atoms ]
1377 N N -0.41570 1
1378 H H 0.27190 2
1379 CA CT 0.03410 3
1380 HA H1 0.08640 4
1381 CB CT -0.03160 5
1382 HB1 HC 0.04880 6
1383 HB2 HC 0.04880 7
1384 CG C 0.64620 8
1385 OD1 O -0.55540 9
1386 OD2 OH -0.63760 10
1387 HD2 HO 0.47470 11
1388 C C 0.59730 12
1389 O O -0.56790 13
1390 [ bonds ]
1391 N H
1392 N CA
1393 CA HA
1394 CA CB
1395 CA C
1396 CB HB1
1397 CB HB2
1398 CB CG
1399 CG OD1
1400 CG OD2
1401 OD2 HD2
1402 C O
1403 -C N
1404 [ impropers ]
1405 -C CA N H
1406 CA +N C O
1407 CB OD1 CG OD2
1410 [ GLH ]
1411 [ atoms ]
1412 N N -0.41570 1
1413 H H 0.27190 2
1414 CA CT 0.01450 3
1415 HA H1 0.07790 4
1416 CB CT -0.00710 5
1417 HB1 HC 0.02560 6
1418 HB2 HC 0.02560 7
1419 CG CT -0.01740 8
1420 HG1 HC 0.04300 9
1421 HG2 HC 0.04300 10
1422 CD C 0.68010 11
1423 OE1 O -0.58380 12
1424 OE2 OH -0.65110 13
1425 HE2 HO 0.46410 14
1426 C C 0.59730 15
1427 O O -0.56790 16
1428 [ bonds ]
1429 N H
1430 N CA
1431 CA HA
1432 CA CB
1433 CA C
1434 CB HB1
1435 CB HB2
1436 CB CG
1437 CG HG1
1438 CG HG2
1439 CG CD
1440 CD OE1
1441 CD OE2
1442 OE2 HE2
1443 C O
1444 -C N
1445 [ impropers ]
1446 -C CA N H
1447 CA +N C O
1448 CG OE1 CD OE2
1450 ; C-terminal AA's
1452 [ CALA ]
1453 [ atoms ]
1454 N N -0.38210 1
1455 H H 0.26810 2
1456 CA CT -0.17470 3
1457 HA H1 0.10670 4
1458 CB CT -0.20930 5
1459 HB1 HC 0.07640 6
1460 HB2 HC 0.07640 7
1461 HB3 HC 0.07640 8
1462 C C 0.77310 9
1463 OC1 O2 -0.80550 10
1464 OC2 O2 -0.80550 11
1465 [ bonds ]
1466 N H
1467 N CA
1468 CA HA
1469 CA CB
1470 CA C
1471 CB HB1
1472 CB HB2
1473 CB HB3
1474 C OC1
1475 C OC2
1476 -C N
1477 [ impropers ]
1478 -C CA N H
1479 CA OC1 C OC2
1481 [ CGLY ]
1482 [ atoms ]
1483 N N -0.38210 1
1484 H H 0.26810 2
1485 CA CT -0.24930 3
1486 HA1 H1 0.10560 4
1487 HA2 H1 0.10560 5
1488 C C 0.72310 6
1489 OC1 O2 -0.78550 7
1490 OC2 O2 -0.78550 8
1491 [ bonds ]
1492 N H
1493 N CA
1494 CA HA1
1495 CA HA2
1496 CA C
1497 C OC1
1498 C OC2
1499 -C N
1500 [ impropers ]
1501 -C CA N H
1502 CA OC1 C OC2
1504 [ CSER ]
1505 [ atoms ]
1506 N N -0.38210 1
1507 H H 0.26810 2
1508 CA CT -0.27220 3
1509 HA H1 0.13040 4
1510 CB CT 0.11230 5
1511 HB1 H1 0.08130 6
1512 HB2 H1 0.08130 7
1513 OG OH -0.65140 8
1514 HG HO 0.44740 9
1515 C C 0.81130 10
1516 OC1 O2 -0.81320 11
1517 OC2 O2 -0.81320 12
1518 [ bonds ]
1519 N H
1520 N CA
1521 CA HA
1522 CA CB
1523 CA C
1524 CB HB1
1525 CB HB2
1526 CB OG
1527 OG HG
1528 C OC1
1529 C OC2
1530 -C N
1531 [ impropers ]
1532 -C CA N H
1533 CA OC1 C OC2
1535 [ CTHR ]
1536 [ atoms ]
1537 N N -0.38210 1
1538 H H 0.26810 2
1539 CA CT -0.24200 3
1540 HA H1 0.12070 4
1541 CB CT 0.30250 5
1542 HB H1 0.00780 6
1543 CG2 CT -0.18530 7
1544 HG21 HC 0.05860 8
1545 HG22 HC 0.05860 9
1546 HG23 HC 0.05860 10
1547 OG1 OH -0.64960 11
1548 HG1 HO 0.41190 12
1549 C C 0.78100 13
1550 OC1 O2 -0.80440 14
1551 OC2 O2 -0.80440 15
1552 [ bonds ]
1553 N H
1554 N CA
1555 CA HA
1556 CA CB
1557 CA C
1558 CB HB
1559 CB CG2
1560 CB OG1
1561 CG2 HG21
1562 CG2 HG22
1563 CG2 HG23
1564 OG1 HG1
1565 C OC1
1566 C OC2
1567 -C N
1568 [ impropers ]
1569 -C CA N H
1570 CA OC1 C OC2
1572 [ CLEU ]
1573 [ atoms ]
1574 N N -0.38210 1
1575 H H 0.26810 2
1576 CA CT -0.28470 3
1577 HA H1 0.13460 4
1578 CB CT -0.24690 5
1579 HB1 HC 0.09740 6
1580 HB2 HC 0.09740 7
1581 CG CT 0.37060 8
1582 HG HC -0.03740 9
1583 CD1 CT -0.41630 10
1584 HD11 HC 0.10380 11
1585 HD12 HC 0.10380 12
1586 HD13 HC 0.10380 13
1587 CD2 CT -0.41630 14
1588 HD21 HC 0.10380 15
1589 HD22 HC 0.10380 16
1590 HD23 HC 0.10380 17
1591 C C 0.83260 18
1592 OC1 O2 -0.81990 19
1593 OC2 O2 -0.81990 20
1594 [ bonds ]
1595 N H
1596 N CA
1597 CA HA
1598 CA CB
1599 CA C
1600 CB HB1
1601 CB HB2
1602 CB CG
1603 CG HG
1604 CG CD1
1605 CG CD2
1606 CD1 HD11
1607 CD1 HD12
1608 CD1 HD13
1609 CD2 HD21
1610 CD2 HD22
1611 CD2 HD23
1612 C OC1
1613 C OC2
1614 -C N
1615 [ dihedrals ]
1616 C CA CB CG torsion_LEU_C_CA_CB_CG_mult1
1617 C CA CB CG torsion_LEU_C_CA_CB_CG_mult2
1618 C CA CB CG torsion_LEU_C_CA_CB_CG_mult3
1619 [ impropers ]
1620 -C CA N H
1621 CA OC1 C OC2
1623 [ CILE ]
1624 [ atoms ]
1625 N N -0.38210 1
1626 H H 0.26810 2
1627 CA CT -0.31000 3
1628 HA H1 0.13750 4
1629 CB CT 0.03630 5
1630 HB HC 0.07660 6
1631 CG2 CT -0.34980 7
1632 HG21 HC 0.10210 8
1633 HG22 HC 0.10210 9
1634 HG23 HC 0.10210 10
1635 CG1 CT -0.03230 11
1636 HG11 HC 0.03210 12
1637 HG12 HC 0.03210 13
1638 CD CT -0.06990 14
1639 HD1 HC 0.01960 15
1640 HD2 HC 0.01960 16
1641 HD3 HC 0.01960 17
1642 C C 0.83430 18
1643 OC1 O2 -0.81900 19
1644 OC2 O2 -0.81900 20
1645 [ bonds ]
1646 N H
1647 N CA
1648 CA HA
1649 CA CB
1650 CA C
1651 CB HB
1652 CB CG2
1653 CB CG1
1654 CG2 HG21
1655 CG2 HG22
1656 CG2 HG23
1657 CG1 HG11
1658 CG1 HG12
1659 CG1 CD
1660 CD HD1
1661 CD HD2
1662 CD HD3
1663 C OC1
1664 C OC2
1665 -C N
1666 [ dihedrals ]
1667 N CA CB CG2 torsion_ILE_N_CA_CB_CG2_mult1
1668 B CA CB CG2 torsion_ILE_N_CA_CB_CG2_mult2
1669 [ impropers ]
1670 -C CA N H
1671 CA OC1 C OC2
1673 [ CVAL ]
1674 [ atoms ]
1675 N N -0.38210 1
1676 H H 0.26810 2
1677 CA CT -0.34380 3
1678 HA H1 0.14380 4
1679 CB CT 0.19400 5
1680 HB HC 0.03080 6
1681 CG1 CT -0.30640 7
1682 HG11 HC 0.08360 8
1683 HG12 HC 0.08360 9
1684 HG13 HC 0.08360 10
1685 CG2 CT -0.30640 11
1686 HG21 HC 0.08360 12
1687 HG22 HC 0.08360 13
1688 HG23 HC 0.08360 14
1689 C C 0.83500 15
1690 OC1 O2 -0.81730 16
1691 OC2 O2 -0.81730 17
1692 [ bonds ]
1693 N H
1694 N CA
1695 CA HA
1696 CA CB
1697 CA C
1698 CB HB
1699 CB CG1
1700 CB CG2
1701 CG1 HG11
1702 CG1 HG12
1703 CG1 HG13
1704 CG2 HG21
1705 CG2 HG22
1706 CG2 HG23
1707 C OC1
1708 C OC2
1709 -C N
1710 [ impropers ]
1711 -C CA N H
1712 CA OC1 C OC2
1714 [ CASN ]
1715 [ atoms ]
1716 N N -0.38210 1
1717 H H 0.26810 2
1718 CA CT -0.20800 3
1719 HA H1 0.13580 4
1720 CB CT -0.22990 5
1721 HB1 HC 0.10230 6
1722 HB2 HC 0.10230 7
1723 CG C 0.71530 8
1724 OD1 O -0.60100 9
1725 ND2 N -0.90840 10
1726 HD21 H 0.41500 11
1727 HD22 H 0.41500 12
1728 C C 0.80500 13
1729 OC1 O2 -0.81470 14
1730 OC2 O2 -0.81470 15
1731 [ bonds ]
1732 N H
1733 N CA
1734 CA HA
1735 CA CB
1736 CA C
1737 CB HB1
1738 CB HB2
1739 CB CG
1740 CG OD1
1741 CG ND2
1742 ND2 HD21
1743 ND2 HD22
1744 C OC1
1745 C OC2
1746 -C N
1747 [ dihedrals ]
1748 C CA CB CG torsion_ASN_C_CA_CB_CG_mult1
1749 C CA CB CG torsion_ASN_C_CA_CB_CG_mult2
1750 C CA CB CG torsion_ASN_C_CA_CB_CG_mult3
1751 C CA CB CG torsion_ASN_C_CA_CB_CG_mult4
1752 C CA CB CG torsion_ASN_C_CA_CB_CG_mult5
1753 C CA CB CG torsion_ASN_C_CA_CB_CG_mult6
1754 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult1
1755 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult2
1756 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult3
1757 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult4
1758 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult5
1759 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult6
1760 [ impropers ]
1761 -C CA N H
1762 CA OC1 C OC2
1763 CB ND2 CG OD1
1764 CG HD21 ND2 HD22
1766 [ CGLN ]
1767 [ atoms ]
1768 N N -0.38210 1
1769 H H 0.26810 2
1770 CA CT -0.22480 3
1771 HA H1 0.12320 4
1772 CB CT -0.06640 5
1773 HB1 HC 0.04520 6
1774 HB2 HC 0.04520 7
1775 CG CT -0.02100 8
1776 HG1 HC 0.02030 9
1777 HG2 HC 0.02030 10
1778 CD C 0.70930 11
1779 OE1 O -0.60980 12
1780 NE2 N -0.95740 13
1781 HE21 H 0.43040 14
1782 HE22 H 0.43040 15
1783 C C 0.77750 16
1784 OC1 O2 -0.80420 17
1785 OC2 O2 -0.80420 18
1786 [ bonds ]
1787 N H
1788 N CA
1789 CA HA
1790 CA CB
1791 CA C
1792 CB HB1
1793 CB HB2
1794 CB CG
1795 CG HG1
1796 CG HG2
1797 CG CD
1798 CD OE1
1799 CD NE2
1800 NE2 HE21
1801 NE2 HE22
1802 C OC1
1803 C OC2
1804 -C N
1805 [ impropers ]
1806 -C CA N H
1807 CA OC1 C OC2
1808 CG NE2 CD OE1
1809 CD HE21 NE2 HE22
1811 [ CARG ]
1812 [ atoms ]
1813 N N -0.34810 1
1814 H H 0.27640 2
1815 CA CT -0.30680 3
1816 HA H1 0.14470 4
1817 CB CT -0.03740 5
1818 HB1 HC 0.03710 6
1819 HB2 HC 0.03710 7
1820 CG CT 0.07440 8
1821 HG1 HC 0.01850 9
1822 HG2 HC 0.01850 10
1823 CD CT 0.11140 11
1824 HD1 H1 0.04680 12
1825 HD2 H1 0.04680 13
1826 NE N2 -0.55640 14
1827 HE H 0.34790 15
1828 CZ CA 0.83680 16
1829 NH1 N2 -0.87370 17
1830 HH11 H 0.44930 18
1831 HH12 H 0.44930 19
1832 NH2 N2 -0.87370 20
1833 HH21 H 0.44930 21
1834 HH22 H 0.44930 22
1835 C C 0.85570 23
1836 OC1 O2 -0.82660 24
1837 OC2 O2 -0.82660 25
1838 [ bonds ]
1839 N H
1840 N CA
1841 CA HA
1842 CA CB
1843 CA C
1844 CB HB1
1845 CB HB2
1846 CB CG
1847 CG HG1
1848 CG HG2
1849 CG CD
1850 CD HD1
1851 CD HD2
1852 CD NE
1853 NE HE
1854 NE CZ
1855 CZ NH1
1856 CZ NH2
1857 NH1 HH11
1858 NH1 HH12
1859 NH2 HH21
1860 NH2 HH22
1861 C OC1
1862 C OC2
1863 -C N
1864 [ impropers ]
1865 -C CA N H
1866 CA OC1 C OC2
1867 NE NH1 CZ NH2
1868 CD CZ NE HE
1869 CZ HH11 NH1 HH12
1870 CZ HH21 NH2 HH22
1872 [ CHID ]
1873 [ atoms ]
1874 N N -0.38210 1
1875 H H 0.26810 2
1876 CA CT -0.17390 3
1877 HA H1 0.11000 4
1878 CB CT -0.10460 5
1879 HB1 HC 0.05650 6
1880 HB2 HC 0.05650 7
1881 CG CC 0.02930 8
1882 ND1 NA -0.38920 9
1883 HD1 H 0.37550 10
1884 CE1 CR 0.19250 11
1885 HE1 H5 0.14180 12
1886 NE2 NB -0.56290 13
1887 CD2 CV 0.10010 14
1888 HD2 H4 0.12410 15
1889 C C 0.76150 16
1890 OC1 O2 -0.80160 17
1891 OC2 O2 -0.80160 18
1892 [ bonds ]
1893 N H
1894 N CA
1895 CA HA
1896 CA CB
1897 CA C
1898 CB HB1
1899 CB HB2
1900 CB CG
1901 CG ND1
1902 CG CD2
1903 ND1 HD1
1904 ND1 CE1
1905 CE1 HE1
1906 CE1 NE2
1907 NE2 CD2
1908 CD2 HD2
1909 C OC1
1910 C OC2
1911 -C N
1912 [ impropers ]
1913 -C CA N H
1914 CA OC1 C OC2
1915 CG CE1 ND1 HD1
1916 CG NE2 CD2 HD2
1917 ND1 NE2 CE1 HE1
1918 ND1 CD2 CG CB
1920 [ CHIE ]
1921 [ atoms ]
1922 N N -0.38210 1
1923 H H 0.26810 2
1924 CA CT -0.26990 3
1925 HA H1 0.16500 4
1926 CB CT -0.10680 5
1927 HB1 HC 0.06200 6
1928 HB2 HC 0.06200 7
1929 CG CC 0.27240 8
1930 ND1 NB -0.55170 9
1931 CE1 CR 0.15580 10
1932 HE1 H5 0.14480 11
1933 NE2 NA -0.26700 12
1934 HE2 H 0.33190 13
1935 CD2 CW -0.25880 14
1936 HD2 H4 0.19570 15
1937 C C 0.79160 16
1938 OC1 O2 -0.80650 17
1939 OC2 O2 -0.80650 18
1940 [ bonds ]
1941 N H
1942 N CA
1943 CA HA
1944 CA CB
1945 CA C
1946 CB HB1
1947 CB HB2
1948 CB CG
1949 CG ND1
1950 CG CD2
1951 ND1 CE1
1952 CE1 HE1
1953 CE1 NE2
1954 NE2 HE2
1955 NE2 CD2
1956 CD2 HD2
1957 C OC1
1958 C OC2
1959 -C N
1960 [ impropers ]
1961 -C CA N H
1962 CA OC1 C OC2
1963 CE1 CD2 NE2 HE2
1964 CG NE2 CD2 HD2
1965 ND1 NE2 CE1 HE1
1966 ND1 CD2 CG CB
1968 [ CHIP ]
1969 [ atoms ]
1970 N N -0.34810 1
1971 H H 0.27640 2
1972 CA CT -0.14450 3
1973 HA H1 0.11150 4
1974 CB CT -0.08000 5
1975 HB1 HC 0.08680 6
1976 HB2 HC 0.08680 7
1977 CG CC 0.02980 8
1978 ND1 NA -0.15010 9
1979 HD1 H 0.38830 10
1980 CE1 CR -0.02510 11
1981 HE1 H5 0.26940 12
1982 NE2 NA -0.16830 13
1983 HE2 H 0.39130 14
1984 CD2 CW -0.12560 15
1985 HD2 H4 0.23360 16
1986 C C 0.80320 17
1987 OC1 O2 -0.81770 18
1988 OC2 O2 -0.81770 19
1989 [ bonds ]
1990 N H
1991 N CA
1992 CA HA
1993 CA CB
1994 CA C
1995 CB HB1
1996 CB HB2
1997 CB CG
1998 CG ND1
1999 CG CD2
2000 ND1 HD1
2001 ND1 CE1
2002 CE1 HE1
2003 CE1 NE2
2004 NE2 HE2
2005 NE2 CD2
2006 CD2 HD2
2007 C OC1
2008 C OC2
2009 -C N
2010 [ impropers ]
2011 -C CA N H
2012 CA OC1 C OC2
2013 CG CE1 ND1 HD1
2014 CE1 CD2 NE2 HE2
2015 CG NE2 CD2 HD2
2016 ND1 NE2 CE1 HE1
2017 ND1 CD2 CG CB
2019 [ CTRP ]
2020 [ atoms ]
2021 N N -0.38210 1
2022 H H 0.26810 2
2023 CA CT -0.20840 3
2024 HA H1 0.12720 4
2025 CB CT -0.07420 5
2026 HB1 HC 0.04970 6
2027 HB2 HC 0.04970 7
2028 CG C* -0.07960 8
2029 CD1 CW -0.18080 9
2030 HD1 H4 0.20430 10
2031 NE1 NA -0.33160 11
2032 HE1 H 0.34130 12
2033 CE2 CN 0.12220 13
2034 CZ2 CA -0.25940 14
2035 HZ2 HA 0.15670 15
2036 CH2 CA -0.10200 16
2037 HH2 HA 0.14010 17
2038 CZ3 CA -0.22870 18
2039 HZ3 HA 0.15070 19
2040 CE3 CA -0.18370 20
2041 HE3 HA 0.14910 21
2042 CD2 CB 0.10780 22
2043 C C 0.76580 23
2044 OC1 O2 -0.80110 24
2045 OC2 O2 -0.80110 25
2046 [ bonds ]
2047 N H
2048 N CA
2049 CA HA
2050 CA CB
2051 CA C
2052 CB HB1
2053 CB HB2
2054 CB CG
2055 CG CD1
2056 CG CD2
2057 CD1 HD1
2058 CD1 NE1
2059 NE1 HE1
2060 NE1 CE2
2061 CE2 CZ2
2062 CE2 CD2
2063 CZ2 HZ2
2064 CZ2 CH2
2065 CH2 HH2
2066 CH2 CZ3
2067 CZ3 HZ3
2068 CZ3 CE3
2069 CE3 HE3
2070 CE3 CD2
2071 C OC1
2072 C OC2
2073 -C N
2074 [ impropers ]
2075 -C CA N H
2076 CA OC1 C OC2
2077 CD1 CE2 NE1 HE1
2078 CE2 CH2 CZ2 HZ2
2079 CZ2 CZ3 CH2 HH2
2080 CH2 CE3 CZ3 HZ3
2081 CZ3 CD2 CE3 HE3
2082 CG NE1 CD1 HD1
2083 CD1 CD2 CG CB
2085 [ CPHE ]
2086 [ atoms ]
2087 N N -0.38210 1
2088 H H 0.26810 2
2089 CA CT -0.18250 3
2090 HA H1 0.10980 4
2091 CB CT -0.09590 5
2092 HB1 HC 0.04430 6
2093 HB2 HC 0.04430 7
2094 CG CA 0.05520 8
2095 CD1 CA -0.13000 9
2096 HD1 HA 0.14080 10
2097 CE1 CA -0.18470 11
2098 HE1 HA 0.14610 12
2099 CZ CA -0.09440 13
2100 HZ HA 0.12800 14
2101 CE2 CA -0.18470 15
2102 HE2 HA 0.14610 16
2103 CD2 CA -0.13000 17
2104 HD2 HA 0.14080 18
2105 C C 0.76600 19
2106 OC1 O2 -0.80260 20
2107 OC2 O2 -0.80260 21
2108 [ bonds ]
2109 N H
2110 N CA
2111 CA HA
2112 CA CB
2113 CA C
2114 CB HB1
2115 CB HB2
2116 CB CG
2117 CG CD1
2118 CG CD2
2119 CD1 HD1
2120 CD1 CE1
2121 CE1 HE1
2122 CE1 CZ
2123 CZ HZ
2124 CZ CE2
2125 CE2 HE2
2126 CE2 CD2
2127 CD2 HD2
2128 C OC1
2129 C OC2
2130 -C N
2131 [ impropers ]
2132 -C CA N H
2133 CA OC1 C OC2
2134 CG CE2 CD2 HD2
2135 CZ CD2 CE2 HE2
2136 CE1 CE2 CZ HZ
2137 CD1 CZ CE1 HE1
2138 CG CE1 CD1 HD1
2139 CD1 CD2 CG CB
2141 [ CTYR ]
2142 [ atoms ]
2143 N N -0.38210 1
2144 H H 0.26810 2
2145 CA CT -0.20150 3
2146 HA H1 0.10920 4
2147 CB CT -0.07520 5
2148 HB1 HC 0.04900 6
2149 HB2 HC 0.04900 7
2150 CG CA 0.02430 8
2151 CD1 CA -0.19220 9
2152 HD1 HA 0.17800 10
2153 CE1 CA -0.24580 11
2154 HE1 HA 0.16730 12
2155 CZ C 0.33950 13
2156 OH OH -0.56430 14
2157 HH HO 0.40170 15
2158 CE2 CA -0.24580 16
2159 HE2 HA 0.16730 17
2160 CD2 CA -0.19220 18
2161 HD2 HA 0.17800 19
2162 C C 0.78170 20
2163 OC1 O2 -0.80700 21
2164 OC2 O2 -0.80700 22
2165 [ bonds ]
2166 N H
2167 N CA
2168 CA HA
2169 CA CB
2170 CA C
2171 CB HB1
2172 CB HB2
2173 CB CG
2174 CG CD1
2175 CG CD2
2176 CD1 HD1
2177 CD1 CE1
2178 CE1 HE1
2179 CE1 CZ
2180 CZ OH
2181 CZ CE2
2182 OH HH
2183 CE2 HE2
2184 CE2 CD2
2185 CD2 HD2
2186 C OC1
2187 C OC2
2188 -C N
2189 [ impropers ]
2190 -C CA N H
2191 CA OC1 C OC2
2192 CG CE2 CD2 HD2
2193 CZ CD2 CE2 HE2
2194 CD1 CZ CE1 HE1
2195 CG CE1 CD1 HD1
2196 CD1 CD2 CG CB
2197 CE1 CE2 CZ OH
2199 [ CGLU ]
2200 [ atoms ]
2201 N N -0.51920 1
2202 H H 0.30550 2
2203 CA CT -0.20590 3
2204 HA H1 0.13990 4
2205 CB CT 0.00710 5
2206 HB1 HC -0.00780 6
2207 HB2 HC -0.00780 7
2208 CG CT 0.06750 8
2209 HG1 HC -0.05480 9
2210 HG2 HC -0.05480 10
2211 CD C 0.81830 11
2212 OE1 O2 -0.82200 12
2213 OE2 O2 -0.82200 13
2214 C C 0.74200 14
2215 OC1 O2 -0.79300 15
2216 OC2 O2 -0.79300 16
2217 [ bonds ]
2218 N H
2219 N CA
2220 CA HA
2221 CA CB
2222 CA C
2223 CB HB1
2224 CB HB2
2225 CB CG
2226 CG HG1
2227 CG HG2
2228 CG CD
2229 CD OE1
2230 CD OE2
2231 C OC1
2232 C OC2
2233 -C N
2234 [ impropers ]
2235 -C CA N H
2236 CA OC1 C OC2
2237 CG OE1 CD OE2
2239 [ CASP ]
2240 [ atoms ]
2241 N N -0.51920 1
2242 H H 0.30550 2
2243 CA CT -0.18170 3
2244 HA H1 0.10460 4
2245 CB CT -0.06770 5
2246 HB1 HC -0.02120 6
2247 HB2 HC -0.02120 7
2248 CG C 0.88510 8
2249 OD1 O2 -0.81620 9
2250 OD2 O2 -0.81620 10
2251 C C 0.72560 11
2252 OC1 O2 -0.78870 12
2253 OC2 O2 -0.78870 13
2254 [ bonds ]
2255 N H
2256 N CA
2257 CA HA
2258 CA CB
2259 CA C
2260 CB HB1
2261 CB HB2
2262 CB CG
2263 CG OD1
2264 CG OD2
2265 C OC1
2266 C OC2
2267 -C N
2268 [ dihedrals ]
2269 N CA CB CG torsion_ASP_N_CA_CB_CG_mult1
2270 N CA CB CG torsion_ASP_N_CA_CB_CG_mult2
2271 N CA CB CG torsion_ASP_N_CA_CB_CG_mult3
2272 N CA CB CG torsion_ASP_N_CA_CB_CG_mult4
2273 N CA CB CG torsion_ASP_N_CA_CB_CG_mult5
2274 N CA CB CG torsion_ASP_N_CA_CB_CG_mult6
2275 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult1
2276 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult2
2277 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult3
2278 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult4
2279 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult5
2280 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult6
2281 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult1
2282 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult2
2283 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult3
2284 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult4
2285 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult5
2286 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult6
2287 [ impropers ]
2288 -C CA N H
2289 CA OC1 C OC2
2290 CB OD1 CG OD2
2292 [ CLYS ]
2293 [ atoms ]
2294 N N -0.34810 1
2295 H H 0.27640 2
2296 CA CT -0.29030 3
2297 HA H1 0.14380 4
2298 CB CT -0.05380 5
2299 HB1 HC 0.04820 6
2300 HB2 HC 0.04820 7
2301 CG CT 0.02270 8
2302 HG1 HC 0.01340 9
2303 HG2 HC 0.01340 10
2304 CD CT -0.03920 11
2305 HD1 HC 0.06110 12
2306 HD2 HC 0.06110 13
2307 CE CT -0.01760 14
2308 HE1 HP 0.11210 15
2309 HE2 HP 0.11210 16
2310 NZ N3 -0.37410 17
2311 HZ1 H 0.33740 18
2312 HZ2 H 0.33740 19
2313 HZ3 H 0.33740 20
2314 C C 0.84880 21
2315 OC1 O2 -0.82520 22
2316 OC2 O2 -0.82520 23
2317 [ bonds ]
2318 N H
2319 N CA
2320 CA HA
2321 CA CB
2322 CA C
2323 CB HB1
2324 CB HB2
2325 CB CG
2326 CG HG1
2327 CG HG2
2328 CG CD
2329 CD HD1
2330 CD HD2
2331 CD CE
2332 CE HE1
2333 CE HE2
2334 CE NZ
2335 NZ HZ1
2336 NZ HZ2
2337 NZ HZ3
2338 C OC1
2339 C OC2
2340 -C N
2341 [ impropers ]
2342 -C CA N H
2343 CA OC1 C OC2
2345 [ CPRO ]
2346 [ atoms ]
2347 N N -0.28020 1
2348 CD CT 0.04340 2
2349 HD1 H1 0.03310 3
2350 HD2 H1 0.03310 4
2351 CG CT 0.04660 5
2352 HG1 HC 0.01720 6
2353 HG2 HC 0.01720 7
2354 CB CT -0.05430 8
2355 HB1 HC 0.03810 9
2356 HB2 HC 0.03810 10
2357 CA CT -0.13360 11
2358 HA H1 0.07760 12
2359 C C 0.66310 13
2360 OC1 O2 -0.76970 14
2361 OC2 O2 -0.76970 15
2362 [ bonds ]
2363 N CD
2364 N CA
2365 CD HD1
2366 CD HD2
2367 CD CG
2368 CG HG1
2369 CG HG2
2370 CG CB
2371 CB HB1
2372 CB HB2
2373 CB CA
2374 CA HA
2375 CA C
2376 C OC1
2377 C OC2
2378 -C N
2379 [ impropers ]
2380 CA OC1 C OC2
2381 -C CD N CA
2383 [ CCYN ]
2384 [ atoms ]
2385 N N -0.38210 1
2386 H H 0.26810 2
2387 CA CT -0.16350 3
2388 HA H1 0.13960 4
2389 CB CT -0.19960 5
2390 HB1 H1 0.14370 6
2391 HB2 H1 0.14370 7
2392 SG SH -0.31020 8
2393 HG HS 0.20680 9
2394 C C 0.74970 10
2395 OC1 O2 -0.79810 11
2396 OC2 O2 -0.79810 12
2397 [ bonds ]
2398 N H
2399 N CA
2400 CA HA
2401 CA CB
2402 CA C
2403 CB HB1
2404 CB HB2
2405 CB SG
2406 SG HG
2407 C OC1
2408 C OC2
2409 -C N
2410 [ impropers ]
2411 -C CA N H
2412 CA OC1 C OC2
2414 [ CCYX ]
2415 [ atoms ]
2416 N N -0.38210 1
2417 H H 0.26810 2
2418 CA CT -0.13180 3
2419 HA H1 0.09380 4
2420 CB CT -0.19430 5
2421 HB1 H1 0.12280 6
2422 HB2 H1 0.12280 7
2423 SG S -0.05290 8
2424 C C 0.76180 9
2425 OC1 O2 -0.80410 10
2426 OC2 O2 -0.80410 11
2427 [ bonds ]
2428 N H
2429 N CA
2430 CA HA
2431 CA CB
2432 CA C
2433 CB HB1
2434 CB HB2
2435 CB SG
2436 C OC1
2437 C OC2
2438 -C N
2439 [ impropers ]
2440 -C CA N H
2441 CA OC1 C OC2
2443 [ CMET ]
2444 [ atoms ]
2445 N N -0.38210 1
2446 H H 0.26810 2
2447 CA CT -0.25970 3
2448 HA H1 0.12770 4
2449 CB CT -0.02360 5
2450 HB1 HC 0.04800 6
2451 HB2 HC 0.04800 7
2452 CG CT 0.04920 8
2453 HG1 H1 0.03170 9
2454 HG2 H1 0.03170 10
2455 SD S -0.26920 11
2456 CE CT -0.03760 12
2457 HE1 H1 0.06250 13
2458 HE2 H1 0.06250 14
2459 HE3 H1 0.06250 15
2460 C C 0.80130 16
2461 OC1 O2 -0.81050 17
2462 OC2 O2 -0.81050 18
2463 [ bonds ]
2464 N H
2465 N CA
2466 CA HA
2467 CA CB
2468 CA C
2469 CB HB1
2470 CB HB2
2471 CB CG
2472 CG HG1
2473 CG HG2
2474 CG SD
2475 SD CE
2476 CE HE1
2477 CE HE2
2478 CE HE3
2479 C OC1
2480 C OC2
2481 -C N
2482 [ impropers ]
2483 -C CA N H
2484 CA OC1 C OC2
2486 ; N-terminal AA's
2488 [ NALA ]
2489 [ atoms ]
2490 N N3 0.14140 1
2491 H1 H 0.19970 2
2492 H2 H 0.19970 3
2493 H3 H 0.19970 4
2494 CA CT 0.09620 5
2495 HA HP 0.08890 6
2496 CB CT -0.05970 7
2497 HB1 HC 0.03000 8
2498 HB2 HC 0.03000 9
2499 HB3 HC 0.03000 10
2500 C C 0.61630 11
2501 O O -0.57220 12
2502 [ bonds ]
2503 N H1
2504 N H2
2505 N H3
2506 N CA
2507 CA HA
2508 CA CB
2509 CA C
2510 CB HB1
2511 CB HB2
2512 CB HB3
2513 C O
2514 C +N
2515 [ impropers ]
2516 CA +N C O
2518 [ NGLY ]
2519 [ atoms ]
2520 N N3 0.29430 1
2521 H1 H 0.16420 2
2522 H2 H 0.16420 3
2523 H3 H 0.16420 4
2524 CA CT -0.01000 5
2525 HA1 HP 0.08950 6
2526 HA2 HP 0.08950 7
2527 C C 0.61630 8
2528 O O -0.57220 9
2529 [ bonds ]
2530 N H1
2531 N H2
2532 N H3
2533 N CA
2534 CA HA1
2535 CA HA2
2536 CA C
2537 C O
2538 C +N
2539 [ impropers ]
2540 CA +N C O
2542 [ NSER ]
2543 [ atoms ]
2544 N N3 0.18490 1
2545 H1 H 0.18980 2
2546 H2 H 0.18980 3
2547 H3 H 0.18980 4
2548 CA CT 0.05670 5
2549 HA HP 0.07820 6
2550 CB CT 0.25960 7
2551 HB1 H1 0.02730 8
2552 HB2 H1 0.02730 9
2553 OG OH -0.67140 10
2554 HG HO 0.42390 11
2555 C C 0.61630 12
2556 O O -0.57220 13
2557 [ bonds ]
2558 N H1
2559 N H2
2560 N H3
2561 N CA
2562 CA HA
2563 CA CB
2564 CA C
2565 CB HB1
2566 CB HB2
2567 CB OG
2568 OG HG
2569 C O
2570 C +N
2571 [ impropers ]
2572 CA +N C O
2574 [ NTHR ]
2575 [ atoms ]
2576 N N3 0.18120 1
2577 H1 H 0.19340 2
2578 H2 H 0.19340 3
2579 H3 H 0.19340 4
2580 CA CT 0.00340 5
2581 HA HP 0.10870 6
2582 CB CT 0.45140 7
2583 HB H1 -0.03230 8
2584 CG2 CT -0.25540 9
2585 HG21 HC 0.06270 10
2586 HG22 HC 0.06270 11
2587 HG23 HC 0.06270 12
2588 OG1 OH -0.67640 13
2589 HG1 HO 0.40700 14
2590 C C 0.61630 15
2591 O O -0.57220 16
2592 [ bonds ]
2593 N H1
2594 N H2
2595 N H3
2596 N CA
2597 CA HA
2598 CA CB
2599 CA C
2600 CB HB
2601 CB CG2
2602 CB OG1
2603 CG2 HG21
2604 CG2 HG22
2605 CG2 HG23
2606 OG1 HG1
2607 C O
2608 C +N
2609 [ impropers ]
2610 CA +N C O
2612 [ NLEU ]
2613 [ atoms ]
2614 N N3 0.10100 1
2615 H1 H 0.21480 2
2616 H2 H 0.21480 3
2617 H3 H 0.21480 4
2618 CA CT 0.01040 5
2619 HA HP 0.10530 6
2620 CB CT -0.02440 7
2621 HB1 HC 0.02560 8
2622 HB2 HC 0.02560 9
2623 CG CT 0.34210 10
2624 HG HC -0.03800 11
2625 CD1 CT -0.41060 12
2626 HD11 HC 0.09800 13
2627 HD12 HC 0.09800 14
2628 HD13 HC 0.09800 15
2629 CD2 CT -0.41040 16
2630 HD21 HC 0.09800 17
2631 HD22 HC 0.09800 18
2632 HD23 HC 0.09800 19
2633 C C 0.61230 20
2634 O O -0.57130 21
2635 [ bonds ]
2636 N H1
2637 N H2
2638 N H3
2639 N CA
2640 CA HA
2641 CA CB
2642 CA C
2643 CB HB1
2644 CB HB2
2645 CB CG
2646 CG HG
2647 CG CD1
2648 CG CD2
2649 CD1 HD11
2650 CD1 HD12
2651 CD1 HD13
2652 CD2 HD21
2653 CD2 HD22
2654 CD2 HD23
2655 C O
2656 C +N
2657 [ dihedrals ]
2658 C CA CB CG torsion_LEU_C_CA_CB_CG_mult1
2659 C CA CB CG torsion_LEU_C_CA_CB_CG_mult2
2660 C CA CB CG torsion_LEU_C_CA_CB_CG_mult3
2661 [ impropers ]
2662 CA +N C O
2664 [ NILE ]
2665 [ atoms ]
2666 N N3 0.03110 1
2667 H1 H 0.23290 2
2668 H2 H 0.23290 3
2669 H3 H 0.23290 4
2670 CA CT 0.02570 5
2671 HA HP 0.10310 6
2672 CB CT 0.18850 7
2673 HB HC 0.02130 8
2674 CG2 CT -0.37200 9
2675 HG21 HC 0.09470 10
2676 HG22 HC 0.09470 11
2677 HG23 HC 0.09470 12
2678 CG1 CT -0.03870 13
2679 HG11 HC 0.02010 14
2680 HG12 HC 0.02010 15
2681 CD CT -0.09080 16
2682 HD1 HC 0.02260 17
2683 HD2 HC 0.02260 18
2684 HD3 HC 0.02260 19
2685 C C 0.61230 20
2686 O O -0.57130 21
2687 [ bonds ]
2688 N H1
2689 N H2
2690 N H3
2691 N CA
2692 CA HA
2693 CA CB
2694 CA C
2695 CB HB
2696 CB CG2
2697 CB CG1
2698 CG2 HG21
2699 CG2 HG22
2700 CG2 HG23
2701 CG1 HG11
2702 CG1 HG12
2703 CG1 CD
2704 CD HD1
2705 CD HD2
2706 CD HD3
2707 C O
2708 C +N
2709 [ dihedrals ]
2710 N CA CB CG2 torsion_ILE_N_CA_CB_CG2_mult1
2711 B CA CB CG2 torsion_ILE_N_CA_CB_CG2_mult2
2712 [ impropers ]
2713 CA +N C O
2715 [ NVAL ]
2716 [ atoms ]
2717 N N3 0.05770 1
2718 H1 H 0.22720 2
2719 H2 H 0.22720 3
2720 H3 H 0.22720 4
2721 CA CT -0.00540 5
2722 HA HP 0.10930 6
2723 CB CT 0.31960 7
2724 HB HC -0.02210 8
2725 CG1 CT -0.31290 9
2726 HG11 HC 0.07350 10
2727 HG12 HC 0.07350 11
2728 HG13 HC 0.07350 12
2729 CG2 CT -0.31290 13
2730 HG21 HC 0.07350 14
2731 HG22 HC 0.07350 15
2732 HG23 HC 0.07350 16
2733 C C 0.61630 17
2734 O O -0.57220 18
2735 [ bonds ]
2736 N H1
2737 N H2
2738 N H3
2739 N CA
2740 CA HA
2741 CA CB
2742 CA C
2743 CB HB
2744 CB CG1
2745 CB CG2
2746 CG1 HG11
2747 CG1 HG12
2748 CG1 HG13
2749 CG2 HG21
2750 CG2 HG22
2751 CG2 HG23
2752 C O
2753 C +N
2754 [ impropers ]
2755 CA +N C O
2757 [ NASN ]
2758 [ atoms ]
2759 N N3 0.18010 1
2760 H1 H 0.19210 2
2761 H2 H 0.19210 3
2762 H3 H 0.19210 4
2763 CA CT 0.03680 5
2764 HA HP 0.12310 6
2765 CB CT -0.02830 7
2766 HB1 HC 0.05150 8
2767 HB2 HC 0.05150 9
2768 CG C 0.58330 10
2769 OD1 O -0.57440 11
2770 ND2 N -0.86340 12
2771 HD21 H 0.40970 13
2772 HD22 H 0.40970 14
2773 C C 0.61630 15
2774 O O -0.57220 16
2775 [ bonds ]
2776 N H1
2777 N H2
2778 N H3
2779 N CA
2780 CA HA
2781 CA CB
2782 CA C
2783 CB HB1
2784 CB HB2
2785 CB CG
2786 CG OD1
2787 CG ND2
2788 ND2 HD21
2789 ND2 HD22
2790 C O
2791 C +N
2792 [ dihedrals ]
2793 C CA CB CG torsion_ASN_C_CA_CB_CG_mult1
2794 C CA CB CG torsion_ASN_C_CA_CB_CG_mult2
2795 C CA CB CG torsion_ASN_C_CA_CB_CG_mult3
2796 C CA CB CG torsion_ASN_C_CA_CB_CG_mult4
2797 C CA CB CG torsion_ASN_C_CA_CB_CG_mult5
2798 C CA CB CG torsion_ASN_C_CA_CB_CG_mult6
2799 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult1
2800 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult2
2801 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult3
2802 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult4
2803 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult5
2804 CA CB CG ND2 torsion_ASN_CA_CB_CG_ND2_mult6
2805 [ impropers ]
2806 CA +N C O
2807 CB ND2 CG OD1
2808 CG HD21 ND2 HD22
2810 [ NGLN ]
2811 [ atoms ]
2812 N N3 0.14930 1
2813 H1 H 0.19960 2
2814 H2 H 0.19960 3
2815 H3 H 0.19960 4
2816 CA CT 0.05360 5
2817 HA HP 0.10150 6
2818 CB CT 0.06510 7
2819 HB1 HC 0.00500 8
2820 HB2 HC 0.00500 9
2821 CG CT -0.09030 10
2822 HG1 HC 0.03310 11
2823 HG2 HC 0.03310 12
2824 CD C 0.73540 13
2825 OE1 O -0.61330 14
2826 NE2 N -1.00310 15
2827 HE21 H 0.44290 16
2828 HE22 H 0.44290 17
2829 C C 0.61230 18
2830 O O -0.57130 19
2831 [ bonds ]
2832 N H1
2833 N H2
2834 N H3
2835 N CA
2836 CA HA
2837 CA CB
2838 CA C
2839 CB HB1
2840 CB HB2
2841 CB CG
2842 CG HG1
2843 CG HG2
2844 CG CD
2845 CD OE1
2846 CD NE2
2847 NE2 HE21
2848 NE2 HE22
2849 C O
2850 C +N
2851 [ impropers ]
2852 CA +N C O
2853 CG NE2 CD OE1
2854 CD HE21 NE2 HE22
2856 [ NARG ]
2857 [ atoms ]
2858 N N3 0.13050 1
2859 H1 H 0.20830 2
2860 H2 H 0.20830 3
2861 H3 H 0.20830 4
2862 CA CT -0.02230 5
2863 HA HP 0.12420 6
2864 CB CT 0.01180 7
2865 HB1 HC 0.02260 8
2866 HB2 HC 0.02260 9
2867 CG CT 0.02360 10
2868 HG1 HC 0.03090 11
2869 HG2 HC 0.03090 12
2870 CD CT 0.09350 13
2871 HD1 H1 0.05270 14
2872 HD2 H1 0.05270 15
2873 NE N2 -0.56500 16
2874 HE H 0.35920 17
2875 CZ CA 0.82810 18
2876 NH1 N2 -0.86930 19
2877 HH11 H 0.44940 20
2878 HH12 H 0.44940 21
2879 NH2 N2 -0.86930 22
2880 HH21 H 0.44940 23
2881 HH22 H 0.44940 24
2882 C C 0.72140 25
2883 O O -0.60130 26
2884 [ bonds ]
2885 N H1
2886 N H2
2887 N H3
2888 N CA
2889 CA HA
2890 CA CB
2891 CA C
2892 CB HB1
2893 CB HB2
2894 CB CG
2895 CG HG1
2896 CG HG2
2897 CG CD
2898 CD HD1
2899 CD HD2
2900 CD NE
2901 NE HE
2902 NE CZ
2903 CZ NH1
2904 CZ NH2
2905 NH1 HH11
2906 NH1 HH12
2907 NH2 HH21
2908 NH2 HH22
2909 C O
2910 C +N
2911 [ impropers ]
2912 CA +N C O
2913 NE NH1 CZ NH2
2914 CD CZ NE HE
2915 CZ HH11 NH1 HH12
2916 CZ HH21 NH2 HH22
2918 [ NHID ]
2919 [ atoms ]
2920 N N3 0.15420 1
2921 H1 H 0.19630 2
2922 H2 H 0.19630 3
2923 H3 H 0.19630 4
2924 CA CT 0.09640 5
2925 HA HP 0.09580 6
2926 CB CT 0.02590 7
2927 HB1 HC 0.02090 8
2928 HB2 HC 0.02090 9
2929 CG CC -0.03990 10
2930 ND1 NA -0.38190 11
2931 HD1 H 0.36320 12
2932 CE1 CR 0.21270 13
2933 HE1 H5 0.13850 14
2934 NE2 NB -0.57110 15
2935 CD2 CV 0.10460 16
2936 HD2 H4 0.12990 17
2937 C C 0.61230 18
2938 O O -0.57130 19
2939 [ bonds ]
2940 N H1
2941 N H2
2942 N H3
2943 N CA
2944 CA HA
2945 CA CB
2946 CA C
2947 CB HB1
2948 CB HB2
2949 CB CG
2950 CG ND1
2951 CG CD2
2952 ND1 HD1
2953 ND1 CE1
2954 CE1 HE1
2955 CE1 NE2
2956 NE2 CD2
2957 CD2 HD2
2958 C O
2959 C +N
2960 [ impropers ]
2961 CA +N C O
2962 CG CE1 ND1 HD1
2963 CG NE2 CD2 HD2
2964 ND1 NE2 CE1 HE1
2965 ND1 CD2 CG CB
2967 [ NHIE ]
2968 [ atoms ]
2969 N N3 0.14720 1
2970 H1 H 0.20160 2
2971 H2 H 0.20160 3
2972 H3 H 0.20160 4
2973 CA CT 0.02360 5
2974 HA HP 0.13800 6
2975 CB CT 0.04890 7
2976 HB1 HC 0.02230 8
2977 HB2 HC 0.02230 9
2978 CG CC 0.17400 10
2979 ND1 NB -0.55790 11
2980 CE1 CR 0.18040 12
2981 HE1 H5 0.13970 13
2982 NE2 NA -0.27810 14
2983 HE2 H 0.33240 15
2984 CD2 CW -0.23490 16
2985 HD2 H4 0.19630 17
2986 C C 0.61230 18
2987 O O -0.57130 19
2988 [ bonds ]
2989 N H1
2990 N H2
2991 N H3
2992 N CA
2993 CA HA
2994 CA CB
2995 CA C
2996 CB HB1
2997 CB HB2
2998 CB CG
2999 CG ND1
3000 CG CD2
3001 ND1 CE1
3002 CE1 HE1
3003 CE1 NE2
3004 NE2 HE2
3005 NE2 CD2
3006 CD2 HD2
3007 C O
3008 C +N
3009 [ impropers ]
3010 CA +N C O
3011 CE1 CD2 NE2 HE2
3012 CG NE2 CD2 HD2
3013 ND1 NE2 CE1 HE1
3014 ND1 CD2 CG CB
3016 [ NHIP ]
3017 [ atoms ]
3018 N N3 0.25600 1
3019 H1 H 0.17040 2
3020 H2 H 0.17040 3
3021 H3 H 0.17040 4
3022 CA CT 0.05810 5
3023 HA HP 0.10470 6
3024 CB CT 0.04840 7
3025 HB1 HC 0.05310 8
3026 HB2 HC 0.05310 9
3027 CG CC -0.02360 10
3028 ND1 NA -0.15100 11
3029 HD1 H 0.38210 12
3030 CE1 CR -0.00110 13
3031 HE1 H5 0.26450 14
3032 NE2 NA -0.17390 15
3033 HE2 H 0.39210 16
3034 CD2 CW -0.14330 17
3035 HD2 H4 0.24950 18
3036 C C 0.72140 19
3037 O O -0.60130 20
3038 [ bonds ]
3039 N H1
3040 N H2
3041 N H3
3042 N CA
3043 CA HA
3044 CA CB
3045 CA C
3046 CB HB1
3047 CB HB2
3048 CB CG
3049 CG ND1
3050 CG CD2
3051 ND1 HD1
3052 ND1 CE1
3053 CE1 HE1
3054 CE1 NE2
3055 NE2 HE2
3056 NE2 CD2
3057 CD2 HD2
3058 C O
3059 C +N
3060 [ impropers ]
3061 CA +N C O
3062 CG CE1 ND1 HD1
3063 CE1 CD2 NE2 HE2
3064 CG NE2 CD2 HD2
3065 ND1 NE2 CE1 HE1
3066 ND1 CD2 CG CB
3068 [ NTRP ]
3069 [ atoms ]
3070 N N3 0.19130 1
3071 H1 H 0.18880 2
3072 H2 H 0.18880 3
3073 H3 H 0.18880 4
3074 CA CT 0.04210 5
3075 HA HP 0.11620 6
3076 CB CT 0.05430 7
3077 HB1 HC 0.02220 8
3078 HB2 HC 0.02220 9
3079 CG C* -0.16540 10
3080 CD1 CW -0.17880 11
3081 HD1 H4 0.21950 12
3082 NE1 NA -0.34440 13
3083 HE1 H 0.34120 14
3084 CE2 CN 0.15750 15
3085 CZ2 CA -0.27100 16
3086 HZ2 HA 0.15890 17
3087 CH2 CA -0.10800 18
3088 HH2 HA 0.14110 19
3089 CZ3 CA -0.20340 20
3090 HZ3 HA 0.14580 21
3091 CE3 CA -0.22650 22
3092 HE3 HA 0.16460 23
3093 CD2 CB 0.11320 24
3094 C C 0.61230 25
3095 O O -0.57130 26
3096 [ bonds ]
3097 N H1
3098 N H2
3099 N H3
3100 N CA
3101 CA HA
3102 CA CB
3103 CA C
3104 CB HB1
3105 CB HB2
3106 CB CG
3107 CG CD1
3108 CG CD2
3109 CD1 HD1
3110 CD1 NE1
3111 NE1 HE1
3112 NE1 CE2
3113 CE2 CZ2
3114 CE2 CD2
3115 CZ2 HZ2
3116 CZ2 CH2
3117 CH2 HH2
3118 CH2 CZ3
3119 CZ3 HZ3
3120 CZ3 CE3
3121 CE3 HE3
3122 CE3 CD2
3123 C O
3124 C +N
3125 [ impropers ]
3126 CA +N C O
3127 CD1 CE2 NE1 HE1
3128 CE2 CH2 CZ2 HZ2
3129 CZ2 CZ3 CH2 HH2
3130 CH2 CE3 CZ3 HZ3
3131 CZ3 CD2 CE3 HE3
3132 CG NE1 CD1 HD1
3133 CD1 CD2 CG CB
3135 [ NPHE ]
3136 [ atoms ]
3137 N N3 0.17370 1
3138 H1 H 0.19210 2
3139 H2 H 0.19210 3
3140 H3 H 0.19210 4
3141 CA CT 0.07330 5
3142 HA HP 0.10410 6
3143 CB CT 0.03300 7
3144 HB1 HC 0.01040 8
3145 HB2 HC 0.01040 9
3146 CG CA 0.00310 10
3147 CD1 CA -0.13920 11
3148 HD1 HA 0.13740 12
3149 CE1 CA -0.16020 13
3150 HE1 HA 0.14330 14
3151 CZ CA -0.12080 15
3152 HZ HA 0.13290 16
3153 CE2 CA -0.16030 17
3154 HE2 HA 0.14330 18
3155 CD2 CA -0.13910 19
3156 HD2 HA 0.13740 20
3157 C C 0.61230 21
3158 O O -0.57130 22
3159 [ bonds ]
3160 N H1
3161 N H2
3162 N H3
3163 N CA
3164 CA HA
3165 CA CB
3166 CA C
3167 CB HB1
3168 CB HB2
3169 CB CG
3170 CG CD1
3171 CG CD2
3172 CD1 HD1
3173 CD1 CE1
3174 CE1 HE1
3175 CE1 CZ
3176 CZ HZ
3177 CZ CE2
3178 CE2 HE2
3179 CE2 CD2
3180 CD2 HD2
3181 C O
3182 C +N
3183 [ impropers ]
3184 CA +N C O
3185 CG CE2 CD2 HD2
3186 CZ CD2 CE2 HE2
3187 CE1 CE2 CZ HZ
3188 CD1 CZ CE1 HE1
3189 CG CE1 CD1 HD1
3190 CD1 CD2 CG CB
3192 [ NTYR ]
3193 [ atoms ]
3194 N N3 0.19400 1
3195 H1 H 0.18730 2
3196 H2 H 0.18730 3
3197 H3 H 0.18730 4
3198 CA CT 0.05700 5
3199 HA HP 0.09830 6
3200 CB CT 0.06590 7
3201 HB1 HC 0.01020 8
3202 HB2 HC 0.01020 9
3203 CG CA -0.02050 10
3204 CD1 CA -0.20020 11
3205 HD1 HA 0.17200 12
3206 CE1 CA -0.22390 13
3207 HE1 HA 0.16500 14
3208 CZ C 0.31390 15
3209 OH OH -0.55780 16
3210 HH HO 0.40010 17
3211 CE2 CA -0.22390 18
3212 HE2 HA 0.16500 19
3213 CD2 CA -0.20020 20
3214 HD2 HA 0.17200 21
3215 C C 0.61230 22
3216 O O -0.57130 23
3217 [ bonds ]
3218 N H1
3219 N H2
3220 N H3
3221 N CA
3222 CA HA
3223 CA CB
3224 CA C
3225 CB HB1
3226 CB HB2
3227 CB CG
3228 CG CD1
3229 CG CD2
3230 CD1 HD1
3231 CD1 CE1
3232 CE1 HE1
3233 CE1 CZ
3234 CZ OH
3235 CZ CE2
3236 OH HH
3237 CE2 HE2
3238 CE2 CD2
3239 CD2 HD2
3240 C O
3241 C +N
3242 [ impropers ]
3243 CA +N C O
3244 CG CE2 CD2 HD2
3245 CZ CD2 CE2 HE2
3246 CD1 CZ CE1 HE1
3247 CG CE1 CD1 HD1
3248 CD1 CD2 CG CB
3249 CE1 CE2 CZ OH
3252 [ NGLU ]
3253 [ atoms ]
3254 N N3 0.00170 1
3255 H1 H 0.23910 2
3256 H2 H 0.23910 3
3257 H3 H 0.23910 4
3258 CA CT 0.05880 5
3259 HA HP 0.12020 6
3260 CB CT 0.09090 7
3261 HB1 HC -0.02320 8
3262 HB2 HC -0.02320 9
3263 CG CT -0.02360 10
3264 HG1 HC -0.03150 11
3265 HG2 HC -0.03150 12
3266 CD C 0.80870 13
3267 OE1 O2 -0.81890 14
3268 OE2 O2 -0.81890 15
3269 C C 0.56210 16
3270 O O -0.58890 17
3271 [ bonds ]
3272 N H1
3273 N H2
3274 N H3
3275 N CA
3276 CA HA
3277 CA CB
3278 CA C
3279 CB HB1
3280 CB HB2
3281 CB CG
3282 CG HG1
3283 CG HG2
3284 CG CD
3285 CD OE1
3286 CD OE2
3287 C O
3288 C +N
3289 [ impropers ]
3290 CA +N C O
3291 CG OE1 CD OE2
3293 [ NASP ]
3294 [ atoms ]
3295 N N3 0.07820 1
3296 H1 H 0.22000 2
3297 H2 H 0.22000 3
3298 H3 H 0.22000 4
3299 CA CT 0.02920 5
3300 HA HP 0.11410 6
3301 CB CT -0.02350 7
3302 HB1 HC -0.01690 8
3303 HB2 HC -0.01690 9
3304 CG C 0.81940 10
3305 OD1 O2 -0.80840 11
3306 OD2 O2 -0.80840 12
3307 C C 0.56210 13
3308 O O -0.58890 14
3309 [ bonds ]
3310 N H1
3311 N H2
3312 N H3
3313 N CA
3314 CA HA
3315 CA CB
3316 CA C
3317 CB HB1
3318 CB HB2
3319 CB CG
3320 CG OD1
3321 CG OD2
3322 C O
3323 C +N
3324 [ dihedrals ]
3325 N CA CB CG torsion_ASP_N_CA_CB_CG_mult1
3326 N CA CB CG torsion_ASP_N_CA_CB_CG_mult2
3327 N CA CB CG torsion_ASP_N_CA_CB_CG_mult3
3328 N CA CB CG torsion_ASP_N_CA_CB_CG_mult4
3329 N CA CB CG torsion_ASP_N_CA_CB_CG_mult5
3330 N CA CB CG torsion_ASP_N_CA_CB_CG_mult6
3331 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult1
3332 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult2
3333 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult3
3334 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult4
3335 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult5
3336 CA CB CG OD1 torsion_ASP_CA_CB_CG_OD_mult6
3337 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult1
3338 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult2
3339 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult3
3340 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult4
3341 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult5
3342 CA CB CG OD2 torsion_ASP_CA_CB_CG_OD_mult6
3343 [ impropers ]
3344 CA +N C O
3345 CB OD1 CG OD2
3347 [ NLYS ]
3348 [ atoms ]
3349 N N3 0.09660 1
3350 H1 H 0.21650 2
3351 H2 H 0.21650 3
3352 H3 H 0.21650 4
3353 CA CT -0.00150 5
3354 HA HP 0.11800 6
3355 CB CT 0.02120 7
3356 HB1 HC 0.02830 8
3357 HB2 HC 0.02830 9
3358 CG CT -0.00480 10
3359 HG1 HC 0.01210 11
3360 HG2 HC 0.01210 12
3361 CD CT -0.06080 13
3362 HD1 HC 0.06330 14
3363 HD2 HC 0.06330 15
3364 CE CT -0.01810 16
3365 HE1 HP 0.11710 17
3366 HE2 HP 0.11710 18
3367 NZ N3 -0.37640 19
3368 HZ1 H 0.33820 20
3369 HZ2 H 0.33820 21
3370 HZ3 H 0.33820 22
3371 C C 0.72140 23
3372 O O -0.60130 24
3373 [ bonds ]
3374 N H1
3375 N H2
3376 N H3
3377 N CA
3378 CA HA
3379 CA CB
3380 CA C
3381 CB HB1
3382 CB HB2
3383 CB CG
3384 CG HG1
3385 CG HG2
3386 CG CD
3387 CD HD1
3388 CD HD2
3389 CD CE
3390 CE HE1
3391 CE HE2
3392 CE NZ
3393 NZ HZ1
3394 NZ HZ2
3395 NZ HZ3
3396 C O
3397 C +N
3398 [ impropers ]
3399 CA +N C O
3401 [ NPRO ]
3402 [ atoms ]
3403 N N3 -0.20200 1
3404 H1 H 0.31200 2
3405 H2 H 0.31200 3
3406 CD CT -0.01200 4
3407 HD1 HP 0.10000 5
3408 HD2 HP 0.10000 6
3409 CG CT -0.12100 7
3410 HG1 HC 0.10000 8
3411 HG2 HC 0.10000 9
3412 CB CT -0.11500 10
3413 HB1 HC 0.10000 11
3414 HB2 HC 0.10000 12
3415 CA CT 0.10000 13
3416 HA HP 0.10000 14
3417 C C 0.52600 15
3418 O O -0.50000 16
3419 [ bonds ]
3420 N H1
3421 N H2
3422 N CD
3423 N CA
3424 CD HD1
3425 CD HD2
3426 CD CG
3427 CG HG1
3428 CG HG2
3429 CG CB
3430 CB HB1
3431 CB HB2
3432 CB CA
3433 CA HA
3434 CA C
3435 C O
3436 C +N
3437 [ impropers ]
3438 CA +N C O
3440 [ NCYN ]
3441 [ atoms ]
3442 N N3 0.13250 1
3443 H1 H 0.20230 2
3444 H2 H 0.20230 3
3445 H3 H 0.20230 4
3446 CA CT 0.09270 5
3447 HA HP 0.14110 6
3448 CB CT -0.11950 7
3449 HB1 H1 0.11880 8
3450 HB2 H1 0.11880 9
3451 SG SH -0.32980 10
3452 HG HS 0.19750 11
3453 C C 0.61230 12
3454 O O -0.57130 13
3455 [ bonds ]
3456 N H1
3457 N H2
3458 N H3
3459 N CA
3460 CA HA
3461 CA CB
3462 CA C
3463 CB HB1
3464 CB HB2
3465 CB SG
3466 SG HG
3467 C O
3468 C +N
3469 [ impropers ]
3470 CA +N C O
3472 [ NCYX ]
3473 [ atoms ]
3474 N N3 0.20690 1
3475 H1 H 0.18150 2
3476 H2 H 0.18150 3
3477 H3 H 0.18150 4
3478 CA CT 0.10550 5
3479 HA HP 0.09220 6
3480 CB CT -0.02770 7
3481 HB1 H1 0.06800 8
3482 HB2 H1 0.06800 9
3483 SG S -0.09840 10
3484 C C 0.61230 11
3485 O O -0.57130 12
3486 [ bonds ]
3487 N H1
3488 N H2
3489 N H3
3490 N CA
3491 CA HA
3492 CA CB
3493 CA C
3494 CB HB2
3495 CB HB1
3496 CB SG
3497 C O
3498 C +N
3499 [ impropers ]
3500 CA +N C O
3502 [ NMET ]
3503 [ atoms ]
3504 N N3 0.15920 1
3505 H1 H 0.19840 2
3506 H2 H 0.19840 3
3507 H3 H 0.19840 4
3508 CA CT 0.02210 5
3509 HA HP 0.11160 6
3510 CB CT 0.08650 7
3511 HB1 HC 0.01250 8
3512 HB2 HC 0.01250 9
3513 CG CT 0.03340 10
3514 HG1 H1 0.02920 11
3515 HG2 H1 0.02920 12
3516 SD S -0.27740 13
3517 CE CT -0.03410 14
3518 HE1 H1 0.05970 15
3519 HE2 H1 0.05970 16
3520 HE3 H1 0.05970 17
3521 C C 0.61230 18
3522 O O -0.57130 19
3523 [ bonds ]
3524 N H1
3525 N H2
3526 N H3
3527 N CA
3528 CA HA
3529 CA CB
3530 CA C
3531 CB HB1
3532 CB HB2
3533 CB CG
3534 CG HG1
3535 CG HG2
3536 CG SD
3537 SD CE
3538 CE HE1
3539 CE HE2
3540 CE HE3
3541 C O
3542 C +N
3543 [ impropers ]
3544 CA +N C O