| blob | dbbffc21928106e84cf6275cbfa54973d1cffc37 |
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 [ impropers ]
314 -C CA N H
315 CA +N C O
317 [ ILE ]
318 [ atoms ]
319 N N -0.41570 1
320 H H 0.27190 2
321 CA CT -0.05970 3
322 HA H1 0.08690 4
323 CB CT 0.13030 5
324 HB HC 0.01870 6
325 CG2 CT -0.32040 7
326 HG21 HC 0.08820 8
327 HG22 HC 0.08820 9
328 HG23 HC 0.08820 10
329 CG1 CT -0.04300 11
330 HG11 HC 0.02360 12
331 HG12 HC 0.02360 13
332 CD CT -0.06600 14
333 HD1 HC 0.01860 15
334 HD2 HC 0.01860 16
335 HD3 HC 0.01860 17
336 C C 0.59730 18
337 O O -0.56790 19
338 [ bonds ]
339 N H
340 N CA
341 CA HA
342 CA CB
343 CA C
344 CB HB
345 CB CG2
346 CB CG1
347 CG2 HG21
348 CG2 HG22
349 CG2 HG23
350 CG1 HG11
351 CG1 HG12
352 CG1 CD
353 CD HD1
354 CD HD2
355 CD HD3
356 C O
357 -C N
358 [ impropers ]
359 -C CA N H
360 CA +N C O
362 [ VAL ]
363 [ atoms ]
364 N N -0.41570 1
365 H H 0.27190 2
366 CA CT -0.08750 3
367 HA H1 0.09690 4
368 CB CT 0.29850 5
369 HB HC -0.02970 6
370 CG1 CT -0.31920 7
371 HG11 HC 0.07910 8
372 HG12 HC 0.07910 9
373 HG13 HC 0.07910 10
374 CG2 CT -0.31920 11
375 HG21 HC 0.07910 12
376 HG22 HC 0.07910 13
377 HG23 HC 0.07910 14
378 C C 0.59730 15
379 O O -0.56790 16
380 [ bonds ]
381 N H
382 N CA
383 CA HA
384 CA CB
385 CA C
386 CB HB
387 CB CG1
388 CB CG2
389 CG1 HG11
390 CG1 HG12
391 CG1 HG13
392 CG2 HG21
393 CG2 HG22
394 CG2 HG23
395 C O
396 -C N
397 [ impropers ]
398 -C CA N H
399 CA +N C O
401 [ ASN ]
402 [ atoms ]
403 N N -0.41570 1
404 H H 0.27190 2
405 CA CT 0.01430 3
406 HA H1 0.10480 4
407 CB CT -0.20410 5
408 HB1 HC 0.07970 6
409 HB2 HC 0.07970 7
410 CG C 0.71300 8
411 OD1 O -0.59310 9
412 ND2 N -0.91910 10
413 HD21 H 0.41960 11
414 HD22 H 0.41960 12
415 C C 0.59730 13
416 O O -0.56790 14
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 CG
426 CG OD1
427 CG ND2
428 ND2 HD21
429 ND2 HD22
430 C O
431 -C N
432 [ impropers ]
433 -C CA N H
434 CA +N C O
435 CB ND2 CG OD1
436 CG HD21 ND2 HD22
438 [ GLN ]
439 [ atoms ]
440 N N -0.41570 1
441 H H 0.27190 2
442 CA CT -0.00310 3
443 HA H1 0.08500 4
444 CB CT -0.00360 5
445 HB1 HC 0.01710 6
446 HB2 HC 0.01710 7
447 CG CT -0.06450 8
448 HG1 HC 0.03520 9
449 HG2 HC 0.03520 10
450 CD C 0.69510 11
451 OE1 O -0.60860 12
452 NE2 N -0.94070 13
453 HE21 H 0.42510 14
454 HE22 H 0.42510 15
455 C C 0.59730 16
456 O O -0.56790 17
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 CG
466 CG HG1
467 CG HG2
468 CG CD
469 CD OE1
470 CD NE2
471 NE2 HE21
472 NE2 HE22
473 C O
474 -C N
475 [ impropers ]
476 -C CA N H
477 CA +N C O
478 CG NE2 CD OE1
479 CD HE21 NE2 HE22
481 [ ARG ]
482 [ atoms ]
483 N N -0.34790 1
484 H H 0.27470 2
485 CA CT -0.26370 3
486 HA H1 0.15600 4
487 CB CT -0.00070 5
488 HB1 HC 0.03270 6
489 HB2 HC 0.03270 7
490 CG CT 0.03900 8
491 HG1 HC 0.02850 9
492 HG2 HC 0.02850 10
493 CD CT 0.04860 11
494 HD1 H1 0.06870 12
495 HD2 H1 0.06870 13
496 NE N2 -0.52950 14
497 HE H 0.34560 15
498 CZ CA 0.80760 16
499 NH1 N2 -0.86270 17
500 HH11 H 0.44780 18
501 HH12 H 0.44780 19
502 NH2 N2 -0.86270 20
503 HH21 H 0.44780 21
504 HH22 H 0.44780 22
505 C C 0.73410 23
506 O O -0.58940 24
507 [ bonds ]
508 N H
509 N CA
510 CA HA
511 CA CB
512 CA C
513 CB HB1
514 CB HB2
515 CB CG
516 CG HG1
517 CG HG2
518 CG CD
519 CD HD1
520 CD HD2
521 CD NE
522 NE HE
523 NE CZ
524 CZ NH1
525 CZ NH2
526 NH1 HH11
527 NH1 HH12
528 NH2 HH21
529 NH2 HH22
530 C O
531 -C N
532 [ impropers ]
533 -C CA N H
534 CA +N C O
535 NE NH1 CZ NH2
536 CD CZ NE HE
537 CZ HH11 NH1 HH12
538 CZ HH21 NH2 HH22
540 [ HID ]
541 [ atoms ]
542 N N -0.41570 1
543 H H 0.27190 2
544 CA CT 0.01880 3
545 HA H1 0.08810 4
546 CB CT -0.04620 5
547 HB1 HC 0.04020 6
548 HB2 HC 0.04020 7
549 CG CC -0.02660 8
550 ND1 NA -0.38110 9
551 HD1 H 0.36490 10
552 CE1 CR 0.20570 11
553 HE1 H5 0.13920 12
554 NE2 NB -0.57270 13
555 CD2 CV 0.12920 14
556 HD2 H4 0.11470 15
557 C C 0.59730 16
558 O O -0.56790 17
559 [ bonds ]
560 N H
561 N CA
562 CA HA
563 CA CB
564 CA C
565 CB HB1
566 CB HB2
567 CB CG
568 CG ND1
569 CG CD2
570 ND1 HD1
571 ND1 CE1
572 CE1 HE1
573 CE1 NE2
574 NE2 CD2
575 CD2 HD2
576 C O
577 -C N
578 [ impropers ]
579 -C CA N H
580 CA +N C O
581 CG CE1 ND1 HD1
582 CG NE2 CD2 HD2
583 ND1 NE2 CE1 HE1
584 ND1 CD2 CG CB
586 [ HIE ]
587 [ atoms ]
588 N N -0.41570 1
589 H H 0.27190 2
590 CA CT -0.05810 3
591 HA H1 0.13600 4
592 CB CT -0.00740 5
593 HB1 HC 0.03670 6
594 HB2 HC 0.03670 7
595 CG CC 0.18680 8
596 ND1 NB -0.54320 9
597 CE1 CR 0.16350 10
598 HE1 H5 0.14350 11
599 NE2 NA -0.27950 12
600 HE2 H 0.33390 13
601 CD2 CW -0.22070 14
602 HD2 H4 0.18620 15
603 C C 0.59730 16
604 O O -0.56790 17
605 [ bonds ]
606 N H
607 N CA
608 CA HA
609 CA CB
610 CA C
611 CB HB2
612 CB HB1
613 CB CG
614 CG ND1
615 CG CD2
616 ND1 CE1
617 CE1 HE1
618 CE1 NE2
619 NE2 HE2
620 NE2 CD2
621 CD2 HD2
622 C O
623 -C N
624 [ impropers ]
625 -C CA N H
626 CA +N C O
627 CE1 CD2 NE2 HE2
628 CG NE2 CD2 HD2
629 ND1 NE2 CE1 HE1
630 ND1 CD2 CG CB
632 [ HIP ]
633 [ atoms ]
634 N N -0.34790 1
635 H H 0.27470 2
636 CA CT -0.13540 3
637 HA H1 0.12120 4
638 CB CT -0.04140 5
639 HB1 HC 0.08100 6
640 HB2 HC 0.08100 7
641 CG CC -0.00120 8
642 ND1 NA -0.15130 9
643 HD1 H 0.38660 10
644 CE1 CR -0.01700 11
645 HE1 H5 0.26810 12
646 NE2 NA -0.17180 13
647 HE2 H 0.39110 14
648 CD2 CW -0.11410 15
649 HD2 H4 0.23170 16
650 C C 0.73410 17
651 O O -0.58940 18
652 [ bonds ]
653 N H
654 N CA
655 CA HA
656 CA CB
657 CA C
658 CB HB1
659 CB HB2
660 CB CG
661 CG ND1
662 CG CD2
663 ND1 HD1
664 ND1 CE1
665 CE1 HE1
666 CE1 NE2
667 NE2 HE2
668 NE2 CD2
669 CD2 HD2
670 C O
671 -C N
672 [ impropers ]
673 -C CA N H
674 CA +N C O
675 CG CE1 ND1 HD1
676 CE1 CD2 NE2 HE2
677 CG NE2 CD2 HD2
678 ND1 NE2 CE1 HE1
679 ND1 CD2 CG CB
681 [ TRP ]
682 [ atoms ]
683 N N -0.41570 1
684 H H 0.27190 2
685 CA CT -0.02750 3
686 HA H1 0.11230 4
687 CB CT -0.00500 5
688 HB1 HC 0.03390 6
689 HB2 HC 0.03390 7
690 CG C* -0.14150 8
691 CD1 CW -0.16380 9
692 HD1 H4 0.20620 10
693 NE1 NA -0.34180 11
694 HE1 H 0.34120 12
695 CE2 CN 0.13800 13
696 CZ2 CA -0.26010 14
697 HZ2 HA 0.15720 15
698 CH2 CA -0.11340 16
699 HH2 HA 0.14170 17
700 CZ3 CA -0.19720 18
701 HZ3 HA 0.14470 19
702 CE3 CA -0.23870 20
703 HE3 HA 0.17000 21
704 CD2 CB 0.12430 22
705 C C 0.59730 23
706 O O -0.56790 24
707 [ bonds ]
708 N H
709 N CA
710 CA HA
711 CA CB
712 CA C
713 CB HB1
714 CB HB2
715 CB CG
716 CG CD1
717 CG CD2
718 CD1 HD1
719 CD1 NE1
720 NE1 HE1
721 NE1 CE2
722 CE2 CZ2
723 CE2 CD2
724 CZ2 HZ2
725 CZ2 CH2
726 CH2 HH2
727 CH2 CZ3
728 CZ3 HZ3
729 CZ3 CE3
730 CE3 HE3
731 CE3 CD2
732 C O
733 -C N
734 [ impropers ]
735 -C CA N H
736 CA +N C O
737 CD1 CE2 NE1 HE1
738 CE2 CH2 CZ2 HZ2
739 CZ2 CZ3 CH2 HH2
740 CH2 CE3 CZ3 HZ3
741 CZ3 CD2 CE3 HE3
742 CG NE1 CD1 HD1
743 CD1 CD2 CG CB
745 [ PHE ]
746 [ atoms ]
747 N N -0.41570 1
748 H H 0.27190 2
749 CA CT -0.00240 3
750 HA H1 0.09780 4
751 CB CT -0.03430 5
752 HB1 HC 0.02950 6
753 HB2 HC 0.02950 7
754 CG CA 0.01180 8
755 CD1 CA -0.12560 9
756 HD1 HA 0.13300 10
757 CE1 CA -0.17040 11
758 HE1 HA 0.14300 12
759 CZ CA -0.10720 13
760 HZ HA 0.12970 14
761 CE2 CA -0.17040 15
762 HE2 HA 0.14300 16
763 CD2 CA -0.12560 17
764 HD2 HA 0.13300 18
765 C C 0.59730 19
766 O O -0.56790 20
767 [ bonds ]
768 N H
769 N CA
770 CA HA
771 CA CB
772 CA C
773 CB HB1
774 CB HB2
775 CB CG
776 CG CD1
777 CG CD2
778 CD1 HD1
779 CD1 CE1
780 CE1 HE1
781 CE1 CZ
782 CZ HZ
783 CZ CE2
784 CE2 HE2
785 CE2 CD2
786 CD2 HD2
787 C O
788 -C N
789 [ impropers ]
790 -C CA N H
791 CA +N C O
792 CG CE2 CD2 HD2
793 CZ CD2 CE2 HE2
794 CE1 CE2 CZ HZ
795 CD1 CZ CE1 HE1
796 CG CE1 CD1 HD1
797 CD1 CD2 CG CB
799 [ TYR ]
800 [ atoms ]
801 N N -0.41570 1
802 H H 0.27190 2
803 CA CT -0.00140 3
804 HA H1 0.08760 4
805 CB CT -0.01520 5
806 HB1 HC 0.02950 6
807 HB2 HC 0.02950 7
808 CG CA -0.00110 8
809 CD1 CA -0.19060 9
810 HD1 HA 0.16990 10
811 CE1 CA -0.23410 11
812 HE1 HA 0.16560 12
813 CZ C 0.32260 13
814 OH OH -0.55790 14
815 HH HO 0.39920 15
816 CE2 CA -0.23410 16
817 HE2 HA 0.16560 17
818 CD2 CA -0.19060 18
819 HD2 HA 0.16990 19
820 C C 0.59730 20
821 O O -0.56790 21
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 CD1
832 CG CD2
833 CD1 HD1
834 CD1 CE1
835 CE1 HE1
836 CE1 CZ
837 CZ OH
838 CZ CE2
839 OH HH
840 CE2 HE2
841 CE2 CD2
842 CD2 HD2
843 C O
844 -C N
845 [ impropers ]
846 -C CA N H
847 CA +N C O
848 CG CE2 CD2 HD2
849 CZ CD2 CE2 HE2
850 CD1 CZ CE1 HE1
851 CG CE1 CD1 HD1
852 CD1 CD2 CG CB
853 CE1 CE2 CZ OH
855 [ GLU ]
856 [ atoms ]
857 N N -0.51630 1
858 H H 0.29360 2
859 CA CT 0.03970 3
860 HA H1 0.11050 4
861 CB CT 0.05600 5
862 HB1 HC -0.01730 6
863 HB2 HC -0.01730 7
864 CG CT 0.01360 8
865 HG1 HC -0.04250 9
866 HG2 HC -0.04250 10
867 CD C 0.80540 11
868 OE1 O2 -0.81880 12
869 OE2 O2 -0.81880 13
870 C C 0.53660 14
871 O O -0.58190 15
872 [ bonds ]
873 N H
874 N CA
875 CA HA
876 CA CB
877 CA C
878 CB HB1
879 CB HB2
880 CB CG
881 CG HG1
882 CG HG2
883 CG CD
884 CD OE1
885 CD OE2
886 C O
887 -C N
888 [ impropers ]
889 -C CA N H
890 CA +N C O
891 CG OE1 CD OE2
893 [ ASP ]
894 [ atoms ]
895 N N -0.51630 1
896 H H 0.29360 2
897 CA CT 0.03810 3
898 HA H1 0.08800 4
899 CB CT -0.03030 5
900 HB1 HC -0.01220 6
901 HB2 HC -0.01220 7
902 CG C 0.79940 8
903 OD1 O2 -0.80140 9
904 OD2 O2 -0.80140 10
905 C C 0.53660 11
906 O O -0.58190 12
907 [ bonds ]
908 N H
909 N CA
910 CA HA
911 CA CB
912 CA C
913 CB HB1
914 CB HB2
915 CB CG
916 CG OD1
917 CG OD2
918 C O
919 -C N
920 [ impropers ]
921 -C CA N H
922 CA +N C O
923 CB OD1 CG OD2
925 [ LYS ]
926 [ atoms ]
927 N N -0.34790 1
928 H H 0.27470 2
929 CA CT -0.24000 3
930 HA H1 0.14260 4
931 CB CT -0.00940 5
932 HB1 HC 0.03620 6
933 HB2 HC 0.03620 7
934 CG CT 0.01870 8
935 HG1 HC 0.01030 9
936 HG2 HC 0.01030 10
937 CD CT -0.04790 11
938 HD1 HC 0.06210 12
939 HD2 HC 0.06210 13
940 CE CT -0.01430 14
941 HE1 HP 0.11350 15
942 HE2 HP 0.11350 16
943 NZ N3 -0.38540 17
944 HZ1 H 0.34000 18
945 HZ2 H 0.34000 19
946 HZ3 H 0.34000 20
947 C C 0.73410 21
948 O O -0.58940 22
949 [ bonds ]
950 N H
951 N CA
952 CA HA
953 CA CB
954 CA C
955 CB HB1
956 CB HB2
957 CB CG
958 CG HG1
959 CG HG2
960 CG CD
961 CD HD1
962 CD HD2
963 CD CE
964 CE HE1
965 CE HE2
966 CE NZ
967 NZ HZ1
968 NZ HZ2
969 NZ HZ3
970 C O
971 -C N
972 [ impropers ]
973 -C CA N H
974 CA +N C O
976 [ ORN ] ; charges taken from amber99.prm of tinker 4.0
977 [ atoms ]
978 N N -0.34790 1
979 H H 0.27470 2
980 CA CT -0.24000 3
981 HA H1 0.14260 4
982 CB CT 0.00990 5
983 HB1 HC 0.03620 6
984 HB2 HC 0.03620 7
985 CG CT -0.02790 8
986 HG1 HC 0.06210 9
987 HG2 HC 0.06210 10
988 CD CT -0.01430 11
989 HD1 HP 0.11350 12
990 HD2 HP 0.11350 13
991 NE N3 -0.38540 14
992 HE1 H 0.34000 15
993 HE2 H 0.34000 16
994 HE3 H 0.34000 17
995 C C 0.73410 18
996 O O -0.58940 19
997 [ bonds ]
998 N H
999 N CA
1000 CA HA
1001 CA CB
1002 CA C
1003 CB HB1
1004 CB HB2
1005 CB CG
1006 CG HG1
1007 CG HG2
1008 CG CD
1009 CD HD1
1010 CD HD2
1011 CD NE
1012 NE HE1
1013 NE HE2
1014 NE HE3
1015 C O
1016 -C N
1017 [ impropers ]
1018 -C CA N H
1019 CA +N C O
1021 [ DAB ] ; sidechain charges fit to maintain heavy atom charge group trend LYS -> ORN -> DAB
1022 [ atoms ]
1023 N N -0.34790 1
1024 H H 0.27470 2
1025 CA CT -0.24000 3
1026 HA H1 0.14260 4
1027 CB CT 0.02920 5
1028 HB1 HC 0.07470 6
1029 HB2 HC 0.07470 7
1030 CG CT -0.01430 8
1031 HG1 HP 0.11350 9
1032 HG2 HP 0.11350 10
1033 ND N3 -0.38540 11
1034 HD1 H 0.34000 12
1035 HD2 H 0.34000 13
1036 HD3 H 0.34000 14
1037 C C 0.73410 15
1038 O O -0.58940 16
1039 [ bonds ]
1040 N H
1041 N CA
1042 CA HA
1043 CA CB
1044 CA C
1045 CB HB1
1046 CB HB2
1047 CB CG
1048 CG HG1
1049 CG HG2
1050 CG ND
1051 ND HD1
1052 ND HD2
1053 ND HD3
1054 C O
1055 -C N
1056 [ impropers ]
1057 -C CA N H
1058 CA +N C O
1060 [ LYN ]
1061 [ atoms ]
1062 N N -0.41570 1
1063 H H 0.27190 2
1064 CA CT -0.07206 3
1065 HA H1 0.09940 4
1066 CB CT -0.04845 5
1067 HB1 HC 0.03400 6
1068 HB2 HC 0.03400 7
1069 CG CT 0.06612 8
1070 HG1 HC 0.01041 9
1071 HG2 HC 0.01041 10
1072 CD CT -0.03768 11
1073 HD1 HC 0.01155 12
1074 HD2 HC 0.01155 13
1075 CE CT 0.32604 14
1076 HE1 HP -0.03358 15
1077 HE2 HP -0.03358 16
1078 NZ N3 -1.03581 17
1079 HZ1 H 0.38604 18
1080 HZ2 H 0.38604 19
1081 C C 0.59730 20
1082 O O -0.56790 21
1083 [ bonds ]
1084 N H
1085 N CA
1086 CA HA
1087 CA CB
1088 CA C
1089 CB HB1
1090 CB HB2
1091 CB CG
1092 CG HG1
1093 CG HG2
1094 CG CD
1095 CD HD1
1096 CD HD2
1097 CD CE
1098 CE HE1
1099 CE HE2
1100 CE NZ
1101 NZ HZ1
1102 NZ HZ2
1103 C O
1104 -C N
1105 [ impropers ]
1106 -C CA N H
1107 CA +N C O
1109 [ PRO ]
1110 [ atoms ]
1111 N N -0.25480 1
1112 CD CT 0.01920 2
1113 HD1 H1 0.03910 3
1114 HD2 H1 0.03910 4
1115 CG CT 0.01890 5
1116 HG1 HC 0.02130 6
1117 HG2 HC 0.02130 7
1118 CB CT -0.00700 8
1119 HB1 HC 0.02530 9
1120 HB2 HC 0.02530 10
1121 CA CT -0.02660 11
1122 HA H1 0.06410 12
1123 C C 0.58960 13
1124 O O -0.57480 14
1125 [ bonds ]
1126 N CD
1127 N CA
1128 CD HD1
1129 CD HD2
1130 CD CG
1131 CG HG1
1132 CG HG2
1133 CG CB
1134 CB HB1
1135 CB HB2
1136 CB CA
1137 CA HA
1138 CA C
1139 C O
1140 -C N
1141 [ impropers ]
1142 CA +N C O
1143 -C CD N CA
1145 [ HYP ] ; S Park, R J Radmer, T E Klein & V S Pande (submitted).
1146 [ atoms ]
1147 N N -0.25480 1
1148 CD2 CT 0.05950 2
1149 HD21 H1 0.07000 3
1150 HD22 H1 0.07000 4
1151 CG CT 0.04000 5
1152 HG H1 0.04160 6
1153 OD1 OH -0.61340 7
1154 HD1 HO 0.38510 8
1155 CB CT 0.02030 9
1156 HB1 HC 0.04260 10
1157 HB2 HC 0.04260 11
1158 CA CT 0.00470 12
1159 HA H1 0.07700 13
1160 C C 0.58960 14
1161 O O -0.57480 15
1162 [ bonds ]
1163 N CD2
1164 N CA
1165 CD2 HD21
1166 CD2 HD22
1167 CD2 CG
1168 CG HG
1169 CG OD1
1170 CG CB
1171 OD1 HD1
1172 CB HB1
1173 CB HB2
1174 CB CA
1175 CA HA
1176 CA C
1177 C O
1178 -C N
1179 [ impropers ]
1180 CA +N C O
1181 -C CD2 N CA
1183 [ CYN ]
1184 [ atoms ]
1185 N N -0.41570 1
1186 H H 0.27190 2
1187 CA CT 0.02130 3
1188 HA H1 0.11240 4
1189 CB CT -0.12310 5
1190 HB1 H1 0.11120 6
1191 HB2 H1 0.11120 7
1192 SG SH -0.31190 8
1193 HG HS 0.19330 9
1194 C C 0.59730 10
1195 O O -0.56790 11
1196 [ bonds ]
1197 N H
1198 N CA
1199 CA HA
1200 CA CB
1201 CA C
1202 CB HB1
1203 CB HB2
1204 CB SG
1205 SG HG
1206 C O
1207 -C N
1208 [ impropers ]
1209 -C CA N H
1210 CA +N C O
1212 [ CYM ]
1213 [ atoms ]
1214 N N -0.41570 1
1215 H H 0.27190 2
1216 CA CT -0.03510 3
1217 HA H1 0.05080 4
1218 CB CT -0.24130 5
1219 HB1 H1 0.11220 6
1220 HB2 H1 0.11220 7
1221 SG SH -0.88440 8
1222 C C 0.59730 9
1223 O O -0.56790 10
1224 [ bonds ]
1225 N H
1226 N CA
1227 CA HA
1228 CA CB
1229 CA C
1230 CB HB1
1231 CB HB2
1232 CB SG
1233 C O
1234 -C N
1235 [ impropers ]
1236 -C CA N H
1237 CA +N C O
1239 [ CYX ]
1240 [ atoms ]
1241 N N -0.41570 1
1242 H H 0.27190 2
1243 CA CT 0.04290 3
1244 HA H1 0.07660 4
1245 CB CT -0.07900 5
1246 HB1 H1 0.09100 6
1247 HB2 H1 0.09100 7
1248 SG S -0.10810 8
1249 C C 0.59730 9
1250 O O -0.56790 10
1251 [ bonds ]
1252 N H
1253 N CA
1254 CA HA
1255 CA CB
1256 CA C
1257 CB HB1
1258 CB HB2
1259 CB SG
1260 C O
1261 -C N
1262 [ impropers ]
1263 -C CA N H
1264 CA +N C O
1266 [ CYS2 ]
1267 [ atoms ]
1268 N N -0.41570 1
1269 H H 0.27190 2
1270 CA CT 0.04290 3
1271 HA H1 0.07660 4
1272 CB CT -0.07900 5
1273 HB1 H1 0.09100 6
1274 HB2 H1 0.09100 7
1275 SG S -0.10810 8
1276 C C 0.59730 9
1277 O O -0.56790 10
1278 [ bonds ]
1279 N H
1280 N CA
1281 CA HA
1282 CA CB
1283 CA C
1284 CB HB1
1285 CB HB2
1286 CB SG
1287 C O
1288 -C N
1289 [ impropers ]
1290 -C CA N H
1291 CA +N C O
1293 [ MET ]
1294 [ atoms ]
1295 N N -0.41570 1
1296 H H 0.27190 2
1297 CA CT -0.02370 3
1298 HA H1 0.08800 4
1299 CB CT 0.03420 5
1300 HB1 HC 0.02410 6
1301 HB2 HC 0.02410 7
1302 CG CT 0.00180 8
1303 HG1 H1 0.04400 9
1304 HG2 H1 0.04400 10
1305 SD S -0.27370 11
1306 CE CT -0.05360 12
1307 HE1 H1 0.06840 13
1308 HE2 H1 0.06840 14
1309 HE3 H1 0.06840 15
1310 C C 0.59730 16
1311 O O -0.56790 17
1312 [ bonds ]
1313 N H
1314 N CA
1315 CA HA
1316 CA CB
1317 CA C
1318 CB HB1
1319 CB HB2
1320 CB CG
1321 CG HG1
1322 CG HG2
1323 CG SD
1324 SD CE
1325 CE HE1
1326 CE HE2
1327 CE HE3
1328 C O
1329 -C N
1330 [ impropers ]
1331 -C CA N H
1332 CA +N C O
1334 ; non-terminal acidic AA's
1336 [ ASH ]
1337 [ atoms ]
1338 N N -0.41570 1
1339 H H 0.27190 2
1340 CA CT 0.03410 3
1341 HA H1 0.08640 4
1342 CB CT -0.03160 5
1343 HB1 HC 0.04880 6
1344 HB2 HC 0.04880 7
1345 CG C 0.64620 8
1346 OD1 O -0.55540 9
1347 OD2 OH -0.63760 10
1348 HD2 HO 0.47470 11
1349 C C 0.59730 12
1350 O O -0.56790 13
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 OD1
1361 CG OD2
1362 OD2 HD2
1363 C O
1364 -C N
1365 [ impropers ]
1366 -C CA N H
1367 CA +N C O
1368 CB OD1 CG OD2
1371 [ GLH ]
1372 [ atoms ]
1373 N N -0.41570 1
1374 H H 0.27190 2
1375 CA CT 0.01450 3
1376 HA H1 0.07790 4
1377 CB CT -0.00710 5
1378 HB1 HC 0.02560 6
1379 HB2 HC 0.02560 7
1380 CG CT -0.01740 8
1381 HG1 HC 0.04300 9
1382 HG2 HC 0.04300 10
1383 CD C 0.68010 11
1384 OE1 O -0.58380 12
1385 OE2 OH -0.65110 13
1386 HE2 HO 0.46410 14
1387 C C 0.59730 15
1388 O O -0.56790 16
1389 [ bonds ]
1390 N H
1391 N CA
1392 CA HA
1393 CA CB
1394 CA C
1395 CB HB1
1396 CB HB2
1397 CB CG
1398 CG HG1
1399 CG HG2
1400 CG CD
1401 CD OE1
1402 CD OE2
1403 OE2 HE2
1404 C O
1405 -C N
1406 [ impropers ]
1407 -C CA N H
1408 CA +N C O
1409 CG OE1 CD OE2
1411 ; C-terminal AA's
1413 [ CALA ]
1414 [ atoms ]
1415 N N -0.38210 1
1416 H H 0.26810 2
1417 CA CT -0.17470 3
1418 HA H1 0.10670 4
1419 CB CT -0.20930 5
1420 HB1 HC 0.07640 6
1421 HB2 HC 0.07640 7
1422 HB3 HC 0.07640 8
1423 C C 0.77310 9
1424 OC1 O2 -0.80550 10
1425 OC2 O2 -0.80550 11
1426 [ bonds ]
1427 N H
1428 N CA
1429 CA HA
1430 CA CB
1431 CA C
1432 CB HB1
1433 CB HB2
1434 CB HB3
1435 C OC1
1436 C OC2
1437 -C N
1438 [ impropers ]
1439 -C CA N H
1440 CA OC1 C OC2
1442 [ CGLY ]
1443 [ atoms ]
1444 N N -0.38210 1
1445 H H 0.26810 2
1446 CA CT -0.24930 3
1447 HA1 H1 0.10560 4
1448 HA2 H1 0.10560 5
1449 C C 0.72310 6
1450 OC1 O2 -0.78550 7
1451 OC2 O2 -0.78550 8
1452 [ bonds ]
1453 N H
1454 N CA
1455 CA HA1
1456 CA HA2
1457 CA C
1458 C OC1
1459 C OC2
1460 -C N
1461 [ impropers ]
1462 -C CA N H
1463 CA OC1 C OC2
1465 [ CSER ]
1466 [ atoms ]
1467 N N -0.38210 1
1468 H H 0.26810 2
1469 CA CT -0.27220 3
1470 HA H1 0.13040 4
1471 CB CT 0.11230 5
1472 HB1 H1 0.08130 6
1473 HB2 H1 0.08130 7
1474 OG OH -0.65140 8
1475 HG HO 0.44740 9
1476 C C 0.81130 10
1477 OC1 O2 -0.81320 11
1478 OC2 O2 -0.81320 12
1479 [ bonds ]
1480 N H
1481 N CA
1482 CA HA
1483 CA CB
1484 CA C
1485 CB HB1
1486 CB HB2
1487 CB OG
1488 OG HG
1489 C OC1
1490 C OC2
1491 -C N
1492 [ impropers ]
1493 -C CA N H
1494 CA OC1 C OC2
1496 [ CTHR ]
1497 [ atoms ]
1498 N N -0.38210 1
1499 H H 0.26810 2
1500 CA CT -0.24200 3
1501 HA H1 0.12070 4
1502 CB CT 0.30250 5
1503 HB H1 0.00780 6
1504 CG2 CT -0.18530 7
1505 HG21 HC 0.05860 8
1506 HG22 HC 0.05860 9
1507 HG23 HC 0.05860 10
1508 OG1 OH -0.64960 11
1509 HG1 HO 0.41190 12
1510 C C 0.78100 13
1511 OC1 O2 -0.80440 14
1512 OC2 O2 -0.80440 15
1513 [ bonds ]
1514 N H
1515 N CA
1516 CA HA
1517 CA CB
1518 CA C
1519 CB HB
1520 CB CG2
1521 CB OG1
1522 CG2 HG21
1523 CG2 HG22
1524 CG2 HG23
1525 OG1 HG1
1526 C OC1
1527 C OC2
1528 -C N
1529 [ impropers ]
1530 -C CA N H
1531 CA OC1 C OC2
1533 [ CLEU ]
1534 [ atoms ]
1535 N N -0.38210 1
1536 H H 0.26810 2
1537 CA CT -0.28470 3
1538 HA H1 0.13460 4
1539 CB CT -0.24690 5
1540 HB1 HC 0.09740 6
1541 HB2 HC 0.09740 7
1542 CG CT 0.37060 8
1543 HG HC -0.03740 9
1544 CD1 CT -0.41630 10
1545 HD11 HC 0.10380 11
1546 HD12 HC 0.10380 12
1547 HD13 HC 0.10380 13
1548 CD2 CT -0.41630 14
1549 HD21 HC 0.10380 15
1550 HD22 HC 0.10380 16
1551 HD23 HC 0.10380 17
1552 C C 0.83260 18
1553 OC1 O2 -0.81990 19
1554 OC2 O2 -0.81990 20
1555 [ bonds ]
1556 N H
1557 N CA
1558 CA HA
1559 CA CB
1560 CA C
1561 CB HB1
1562 CB HB2
1563 CB CG
1564 CG HG
1565 CG CD1
1566 CG CD2
1567 CD1 HD11
1568 CD1 HD12
1569 CD1 HD13
1570 CD2 HD21
1571 CD2 HD22
1572 CD2 HD23
1573 C OC1
1574 C OC2
1575 -C N
1576 [ impropers ]
1577 -C CA N H
1578 CA OC1 C OC2
1580 [ CILE ]
1581 [ atoms ]
1582 N N -0.38210 1
1583 H H 0.26810 2
1584 CA CT -0.31000 3
1585 HA H1 0.13750 4
1586 CB CT 0.03630 5
1587 HB HC 0.07660 6
1588 CG2 CT -0.34980 7
1589 HG21 HC 0.10210 8
1590 HG22 HC 0.10210 9
1591 HG23 HC 0.10210 10
1592 CG1 CT -0.03230 11
1593 HG11 HC 0.03210 12
1594 HG12 HC 0.03210 13
1595 CD CT -0.06990 14
1596 HD1 HC 0.01960 15
1597 HD2 HC 0.01960 16
1598 HD3 HC 0.01960 17
1599 C C 0.83430 18
1600 OC1 O2 -0.81900 19
1601 OC2 O2 -0.81900 20
1602 [ bonds ]
1603 N H
1604 N CA
1605 CA HA
1606 CA CB
1607 CA C
1608 CB HB
1609 CB CG2
1610 CB CG1
1611 CG2 HG21
1612 CG2 HG22
1613 CG2 HG23
1614 CG1 HG11
1615 CG1 HG12
1616 CG1 CD
1617 CD HD1
1618 CD HD2
1619 CD HD3
1620 C OC1
1621 C OC2
1622 -C N
1623 [ impropers ]
1624 -C CA N H
1625 CA OC1 C OC2
1627 [ CVAL ]
1628 [ atoms ]
1629 N N -0.38210 1
1630 H H 0.26810 2
1631 CA CT -0.34380 3
1632 HA H1 0.14380 4
1633 CB CT 0.19400 5
1634 HB HC 0.03080 6
1635 CG1 CT -0.30640 7
1636 HG11 HC 0.08360 8
1637 HG12 HC 0.08360 9
1638 HG13 HC 0.08360 10
1639 CG2 CT -0.30640 11
1640 HG21 HC 0.08360 12
1641 HG22 HC 0.08360 13
1642 HG23 HC 0.08360 14
1643 C C 0.83500 15
1644 OC1 O2 -0.81730 16
1645 OC2 O2 -0.81730 17
1646 [ bonds ]
1647 N H
1648 N CA
1649 CA HA
1650 CA CB
1651 CA C
1652 CB HB
1653 CB CG1
1654 CB CG2
1655 CG1 HG11
1656 CG1 HG12
1657 CG1 HG13
1658 CG2 HG21
1659 CG2 HG22
1660 CG2 HG23
1661 C OC1
1662 C OC2
1663 -C N
1664 [ impropers ]
1665 -C CA N H
1666 CA OC1 C OC2
1668 [ CASN ]
1669 [ atoms ]
1670 N N -0.38210 1
1671 H H 0.26810 2
1672 CA CT -0.20800 3
1673 HA H1 0.13580 4
1674 CB CT -0.22990 5
1675 HB1 HC 0.10230 6
1676 HB2 HC 0.10230 7
1677 CG C 0.71530 8
1678 OD1 O -0.60100 9
1679 ND2 N -0.90840 10
1680 HD21 H 0.41500 11
1681 HD22 H 0.41500 12
1682 C C 0.80500 13
1683 OC1 O2 -0.81470 14
1684 OC2 O2 -0.81470 15
1685 [ bonds ]
1686 N H
1687 N CA
1688 CA HA
1689 CA CB
1690 CA C
1691 CB HB1
1692 CB HB2
1693 CB CG
1694 CG OD1
1695 CG ND2
1696 ND2 HD21
1697 ND2 HD22
1698 C OC1
1699 C OC2
1700 -C N
1701 [ impropers ]
1702 -C CA N H
1703 CA OC1 C OC2
1704 CB ND2 CG OD1
1705 CG HD21 ND2 HD22
1707 [ CGLN ]
1708 [ atoms ]
1709 N N -0.38210 1
1710 H H 0.26810 2
1711 CA CT -0.22480 3
1712 HA H1 0.12320 4
1713 CB CT -0.06640 5
1714 HB1 HC 0.04520 6
1715 HB2 HC 0.04520 7
1716 CG CT -0.02100 8
1717 HG1 HC 0.02030 9
1718 HG2 HC 0.02030 10
1719 CD C 0.70930 11
1720 OE1 O -0.60980 12
1721 NE2 N -0.95740 13
1722 HE21 H 0.43040 14
1723 HE22 H 0.43040 15
1724 C C 0.77750 16
1725 OC1 O2 -0.80420 17
1726 OC2 O2 -0.80420 18
1727 [ bonds ]
1728 N H
1729 N CA
1730 CA HA
1731 CA CB
1732 CA C
1733 CB HB1
1734 CB HB2
1735 CB CG
1736 CG HG1
1737 CG HG2
1738 CG CD
1739 CD OE1
1740 CD NE2
1741 NE2 HE21
1742 NE2 HE22
1743 C OC1
1744 C OC2
1745 -C N
1746 [ impropers ]
1747 -C CA N H
1748 CA OC1 C OC2
1749 CG NE2 CD OE1
1750 CD HE21 NE2 HE22
1752 [ CARG ]
1753 [ atoms ]
1754 N N -0.34810 1
1755 H H 0.27640 2
1756 CA CT -0.30680 3
1757 HA H1 0.14470 4
1758 CB CT -0.03740 5
1759 HB1 HC 0.03710 6
1760 HB2 HC 0.03710 7
1761 CG CT 0.07440 8
1762 HG1 HC 0.01850 9
1763 HG2 HC 0.01850 10
1764 CD CT 0.11140 11
1765 HD1 H1 0.04680 12
1766 HD2 H1 0.04680 13
1767 NE N2 -0.55640 14
1768 HE H 0.34790 15
1769 CZ CA 0.83680 16
1770 NH1 N2 -0.87370 17
1771 HH11 H 0.44930 18
1772 HH12 H 0.44930 19
1773 NH2 N2 -0.87370 20
1774 HH21 H 0.44930 21
1775 HH22 H 0.44930 22
1776 C C 0.85570 23
1777 OC1 O2 -0.82660 24
1778 OC2 O2 -0.82660 25
1779 [ bonds ]
1780 N H
1781 N CA
1782 CA HA
1783 CA CB
1784 CA C
1785 CB HB1
1786 CB HB2
1787 CB CG
1788 CG HG1
1789 CG HG2
1790 CG CD
1791 CD HD1
1792 CD HD2
1793 CD NE
1794 NE HE
1795 NE CZ
1796 CZ NH1
1797 CZ NH2
1798 NH1 HH11
1799 NH1 HH12
1800 NH2 HH21
1801 NH2 HH22
1802 C OC1
1803 C OC2
1804 -C N
1805 [ impropers ]
1806 -C CA N H
1807 CA OC1 C OC2
1808 NE NH1 CZ NH2
1809 CD CZ NE HE
1810 CZ HH11 NH1 HH12
1811 CZ HH21 NH2 HH22
1813 [ CHID ]
1814 [ atoms ]
1815 N N -0.38210 1
1816 H H 0.26810 2
1817 CA CT -0.17390 3
1818 HA H1 0.11000 4
1819 CB CT -0.10460 5
1820 HB1 HC 0.05650 6
1821 HB2 HC 0.05650 7
1822 CG CC 0.02930 8
1823 ND1 NA -0.38920 9
1824 HD1 H 0.37550 10
1825 CE1 CR 0.19250 11
1826 HE1 H5 0.14180 12
1827 NE2 NB -0.56290 13
1828 CD2 CV 0.10010 14
1829 HD2 H4 0.12410 15
1830 C C 0.76150 16
1831 OC1 O2 -0.80160 17
1832 OC2 O2 -0.80160 18
1833 [ bonds ]
1834 N H
1835 N CA
1836 CA HA
1837 CA CB
1838 CA C
1839 CB HB1
1840 CB HB2
1841 CB CG
1842 CG ND1
1843 CG CD2
1844 ND1 HD1
1845 ND1 CE1
1846 CE1 HE1
1847 CE1 NE2
1848 NE2 CD2
1849 CD2 HD2
1850 C OC1
1851 C OC2
1852 -C N
1853 [ impropers ]
1854 -C CA N H
1855 CA OC1 C OC2
1856 CG CE1 ND1 HD1
1857 CG NE2 CD2 HD2
1858 ND1 NE2 CE1 HE1
1859 ND1 CD2 CG CB
1861 [ CHIE ]
1862 [ atoms ]
1863 N N -0.38210 1
1864 H H 0.26810 2
1865 CA CT -0.26990 3
1866 HA H1 0.16500 4
1867 CB CT -0.10680 5
1868 HB1 HC 0.06200 6
1869 HB2 HC 0.06200 7
1870 CG CC 0.27240 8
1871 ND1 NB -0.55170 9
1872 CE1 CR 0.15580 10
1873 HE1 H5 0.14480 11
1874 NE2 NA -0.26700 12
1875 HE2 H 0.33190 13
1876 CD2 CW -0.25880 14
1877 HD2 H4 0.19570 15
1878 C C 0.79160 16
1879 OC1 O2 -0.80650 17
1880 OC2 O2 -0.80650 18
1881 [ bonds ]
1882 N H
1883 N CA
1884 CA HA
1885 CA CB
1886 CA C
1887 CB HB1
1888 CB HB2
1889 CB CG
1890 CG ND1
1891 CG CD2
1892 ND1 CE1
1893 CE1 HE1
1894 CE1 NE2
1895 NE2 HE2
1896 NE2 CD2
1897 CD2 HD2
1898 C OC1
1899 C OC2
1900 -C N
1901 [ impropers ]
1902 -C CA N H
1903 CA OC1 C OC2
1904 CE1 CD2 NE2 HE2
1905 CG NE2 CD2 HD2
1906 ND1 NE2 CE1 HE1
1907 ND1 CD2 CG CB
1909 [ CHIP ]
1910 [ atoms ]
1911 N N -0.34810 1
1912 H H 0.27640 2
1913 CA CT -0.14450 3
1914 HA H1 0.11150 4
1915 CB CT -0.08000 5
1916 HB1 HC 0.08680 6
1917 HB2 HC 0.08680 7
1918 CG CC 0.02980 8
1919 ND1 NA -0.15010 9
1920 HD1 H 0.38830 10
1921 CE1 CR -0.02510 11
1922 HE1 H5 0.26940 12
1923 NE2 NA -0.16830 13
1924 HE2 H 0.39130 14
1925 CD2 CW -0.12560 15
1926 HD2 H4 0.23360 16
1927 C C 0.80320 17
1928 OC1 O2 -0.81770 18
1929 OC2 O2 -0.81770 19
1930 [ bonds ]
1931 N H
1932 N CA
1933 CA HA
1934 CA CB
1935 CA C
1936 CB HB1
1937 CB HB2
1938 CB CG
1939 CG ND1
1940 CG CD2
1941 ND1 HD1
1942 ND1 CE1
1943 CE1 HE1
1944 CE1 NE2
1945 NE2 HE2
1946 NE2 CD2
1947 CD2 HD2
1948 C OC1
1949 C OC2
1950 -C N
1951 [ impropers ]
1952 -C CA N H
1953 CA OC1 C OC2
1954 CG CE1 ND1 HD1
1955 CE1 CD2 NE2 HE2
1956 CG NE2 CD2 HD2
1957 ND1 NE2 CE1 HE1
1958 ND1 CD2 CG CB
1960 [ CTRP ]
1961 [ atoms ]
1962 N N -0.38210 1
1963 H H 0.26810 2
1964 CA CT -0.20840 3
1965 HA H1 0.12720 4
1966 CB CT -0.07420 5
1967 HB1 HC 0.04970 6
1968 HB2 HC 0.04970 7
1969 CG C* -0.07960 8
1970 CD1 CW -0.18080 9
1971 HD1 H4 0.20430 10
1972 NE1 NA -0.33160 11
1973 HE1 H 0.34130 12
1974 CE2 CN 0.12220 13
1975 CZ2 CA -0.25940 14
1976 HZ2 HA 0.15670 15
1977 CH2 CA -0.10200 16
1978 HH2 HA 0.14010 17
1979 CZ3 CA -0.22870 18
1980 HZ3 HA 0.15070 19
1981 CE3 CA -0.18370 20
1982 HE3 HA 0.14910 21
1983 CD2 CB 0.10780 22
1984 C C 0.76580 23
1985 OC1 O2 -0.80110 24
1986 OC2 O2 -0.80110 25
1987 [ bonds ]
1988 N H
1989 N CA
1990 CA HA
1991 CA CB
1992 CA C
1993 CB HB1
1994 CB HB2
1995 CB CG
1996 CG CD1
1997 CG CD2
1998 CD1 HD1
1999 CD1 NE1
2000 NE1 HE1
2001 NE1 CE2
2002 CE2 CZ2
2003 CE2 CD2
2004 CZ2 HZ2
2005 CZ2 CH2
2006 CH2 HH2
2007 CH2 CZ3
2008 CZ3 HZ3
2009 CZ3 CE3
2010 CE3 HE3
2011 CE3 CD2
2012 C OC1
2013 C OC2
2014 -C N
2015 [ impropers ]
2016 -C CA N H
2017 CA OC1 C OC2
2018 CD1 CE2 NE1 HE1
2019 CE2 CH2 CZ2 HZ2
2020 CZ2 CZ3 CH2 HH2
2021 CH2 CE3 CZ3 HZ3
2022 CZ3 CD2 CE3 HE3
2023 CG NE1 CD1 HD1
2024 CD1 CD2 CG CB
2026 [ CPHE ]
2027 [ atoms ]
2028 N N -0.38210 1
2029 H H 0.26810 2
2030 CA CT -0.18250 3
2031 HA H1 0.10980 4
2032 CB CT -0.09590 5
2033 HB1 HC 0.04430 6
2034 HB2 HC 0.04430 7
2035 CG CA 0.05520 8
2036 CD1 CA -0.13000 9
2037 HD1 HA 0.14080 10
2038 CE1 CA -0.18470 11
2039 HE1 HA 0.14610 12
2040 CZ CA -0.09440 13
2041 HZ HA 0.12800 14
2042 CE2 CA -0.18470 15
2043 HE2 HA 0.14610 16
2044 CD2 CA -0.13000 17
2045 HD2 HA 0.14080 18
2046 C C 0.76600 19
2047 OC1 O2 -0.80260 20
2048 OC2 O2 -0.80260 21
2049 [ bonds ]
2050 N H
2051 N CA
2052 CA HA
2053 CA CB
2054 CA C
2055 CB HB1
2056 CB HB2
2057 CB CG
2058 CG CD1
2059 CG CD2
2060 CD1 HD1
2061 CD1 CE1
2062 CE1 HE1
2063 CE1 CZ
2064 CZ HZ
2065 CZ CE2
2066 CE2 HE2
2067 CE2 CD2
2068 CD2 HD2
2069 C OC1
2070 C OC2
2071 -C N
2072 [ impropers ]
2073 -C CA N H
2074 CA OC1 C OC2
2075 CG CE2 CD2 HD2
2076 CZ CD2 CE2 HE2
2077 CE1 CE2 CZ HZ
2078 CD1 CZ CE1 HE1
2079 CG CE1 CD1 HD1
2080 CD1 CD2 CG CB
2082 [ CTYR ]
2083 [ atoms ]
2084 N N -0.38210 1
2085 H H 0.26810 2
2086 CA CT -0.20150 3
2087 HA H1 0.10920 4
2088 CB CT -0.07520 5
2089 HB1 HC 0.04900 6
2090 HB2 HC 0.04900 7
2091 CG CA 0.02430 8
2092 CD1 CA -0.19220 9
2093 HD1 HA 0.17800 10
2094 CE1 CA -0.24580 11
2095 HE1 HA 0.16730 12
2096 CZ C 0.33950 13
2097 OH OH -0.56430 14
2098 HH HO 0.40170 15
2099 CE2 CA -0.24580 16
2100 HE2 HA 0.16730 17
2101 CD2 CA -0.19220 18
2102 HD2 HA 0.17800 19
2103 C C 0.78170 20
2104 OC1 O2 -0.80700 21
2105 OC2 O2 -0.80700 22
2106 [ bonds ]
2107 N H
2108 N CA
2109 CA HA
2110 CA CB
2111 CA C
2112 CB HB1
2113 CB HB2
2114 CB CG
2115 CG CD1
2116 CG CD2
2117 CD1 HD1
2118 CD1 CE1
2119 CE1 HE1
2120 CE1 CZ
2121 CZ OH
2122 CZ CE2
2123 OH HH
2124 CE2 HE2
2125 CE2 CD2
2126 CD2 HD2
2127 C OC1
2128 C OC2
2129 -C N
2130 [ impropers ]
2131 -C CA N H
2132 CA OC1 C OC2
2133 CG CE2 CD2 HD2
2134 CZ CD2 CE2 HE2
2135 CD1 CZ CE1 HE1
2136 CG CE1 CD1 HD1
2137 CD1 CD2 CG CB
2138 CE1 CE2 CZ OH
2140 [ CGLU ]
2141 [ atoms ]
2142 N N -0.51920 1
2143 H H 0.30550 2
2144 CA CT -0.20590 3
2145 HA H1 0.13990 4
2146 CB CT 0.00710 5
2147 HB1 HC -0.00780 6
2148 HB2 HC -0.00780 7
2149 CG CT 0.06750 8
2150 HG1 HC -0.05480 9
2151 HG2 HC -0.05480 10
2152 CD C 0.81830 11
2153 OE1 O2 -0.82200 12
2154 OE2 O2 -0.82200 13
2155 C C 0.74200 14
2156 OC1 O2 -0.79300 15
2157 OC2 O2 -0.79300 16
2158 [ bonds ]
2159 N H
2160 N CA
2161 CA HA
2162 CA CB
2163 CA C
2164 CB HB1
2165 CB HB2
2166 CB CG
2167 CG HG1
2168 CG HG2
2169 CG CD
2170 CD OE1
2171 CD OE2
2172 C OC1
2173 C OC2
2174 -C N
2175 [ impropers ]
2176 -C CA N H
2177 CA OC1 C OC2
2178 CG OE1 CD OE2
2180 [ CASP ]
2181 [ atoms ]
2182 N N -0.51920 1
2183 H H 0.30550 2
2184 CA CT -0.18170 3
2185 HA H1 0.10460 4
2186 CB CT -0.06770 5
2187 HB1 HC -0.02120 6
2188 HB2 HC -0.02120 7
2189 CG C 0.88510 8
2190 OD1 O2 -0.81620 9
2191 OD2 O2 -0.81620 10
2192 C C 0.72560 11
2193 OC1 O2 -0.78870 12
2194 OC2 O2 -0.78870 13
2195 [ bonds ]
2196 N H
2197 N CA
2198 CA HA
2199 CA CB
2200 CA C
2201 CB HB1
2202 CB HB2
2203 CB CG
2204 CG OD1
2205 CG OD2
2206 C OC1
2207 C OC2
2208 -C N
2209 [ impropers ]
2210 -C CA N H
2211 CA OC1 C OC2
2212 CB OD1 CG OD2
2214 [ CLYS ]
2215 [ atoms ]
2216 N N -0.34810 1
2217 H H 0.27640 2
2218 CA CT -0.29030 3
2219 HA H1 0.14380 4
2220 CB CT -0.05380 5
2221 HB1 HC 0.04820 6
2222 HB2 HC 0.04820 7
2223 CG CT 0.02270 8
2224 HG1 HC 0.01340 9
2225 HG2 HC 0.01340 10
2226 CD CT -0.03920 11
2227 HD1 HC 0.06110 12
2228 HD2 HC 0.06110 13
2229 CE CT -0.01760 14
2230 HE1 HP 0.11210 15
2231 HE2 HP 0.11210 16
2232 NZ N3 -0.37410 17
2233 HZ1 H 0.33740 18
2234 HZ2 H 0.33740 19
2235 HZ3 H 0.33740 20
2236 C C 0.84880 21
2237 OC1 O2 -0.82520 22
2238 OC2 O2 -0.82520 23
2239 [ bonds ]
2240 N H
2241 N CA
2242 CA HA
2243 CA CB
2244 CA C
2245 CB HB1
2246 CB HB2
2247 CB CG
2248 CG HG1
2249 CG HG2
2250 CG CD
2251 CD HD1
2252 CD HD2
2253 CD CE
2254 CE HE1
2255 CE HE2
2256 CE NZ
2257 NZ HZ1
2258 NZ HZ2
2259 NZ HZ3
2260 C OC1
2261 C OC2
2262 -C N
2263 [ impropers ]
2264 -C CA N H
2265 CA OC1 C OC2
2267 [ CPRO ]
2268 [ atoms ]
2269 N N -0.28020 1
2270 CD CT 0.04340 2
2271 HD1 H1 0.03310 3
2272 HD2 H1 0.03310 4
2273 CG CT 0.04660 5
2274 HG1 HC 0.01720 6
2275 HG2 HC 0.01720 7
2276 CB CT -0.05430 8
2277 HB1 HC 0.03810 9
2278 HB2 HC 0.03810 10
2279 CA CT -0.13360 11
2280 HA H1 0.07760 12
2281 C C 0.66310 13
2282 OC1 O2 -0.76970 14
2283 OC2 O2 -0.76970 15
2284 [ bonds ]
2285 N CD
2286 N CA
2287 CD HD1
2288 CD HD2
2289 CD CG
2290 CG HG1
2291 CG HG2
2292 CG CB
2293 CB HB1
2294 CB HB2
2295 CB CA
2296 CA HA
2297 CA C
2298 C OC1
2299 C OC2
2300 -C N
2301 [ impropers ]
2302 CA OC1 C OC2
2303 -C CD N CA
2305 [ CCYN ]
2306 [ atoms ]
2307 N N -0.38210 1
2308 H H 0.26810 2
2309 CA CT -0.16350 3
2310 HA H1 0.13960 4
2311 CB CT -0.19960 5
2312 HB1 H1 0.14370 6
2313 HB2 H1 0.14370 7
2314 SG SH -0.31020 8
2315 HG HS 0.20680 9
2316 C C 0.74970 10
2317 OC1 O2 -0.79810 11
2318 OC2 O2 -0.79810 12
2319 [ bonds ]
2320 N H
2321 N CA
2322 CA HA
2323 CA CB
2324 CA C
2325 CB HB1
2326 CB HB2
2327 CB SG
2328 SG HG
2329 C OC1
2330 C OC2
2331 -C N
2332 [ impropers ]
2333 -C CA N H
2334 CA OC1 C OC2
2336 [ CCYX ]
2337 [ atoms ]
2338 N N -0.38210 1
2339 H H 0.26810 2
2340 CA CT -0.13180 3
2341 HA H1 0.09380 4
2342 CB CT -0.19430 5
2343 HB1 H1 0.12280 6
2344 HB2 H1 0.12280 7
2345 SG S -0.05290 8
2346 C C 0.76180 9
2347 OC1 O2 -0.80410 10
2348 OC2 O2 -0.80410 11
2349 [ bonds ]
2350 N H
2351 N CA
2352 CA HA
2353 CA CB
2354 CA C
2355 CB HB1
2356 CB HB2
2357 CB SG
2358 C OC1
2359 C OC2
2360 -C N
2361 [ impropers ]
2362 -C CA N H
2363 CA OC1 C OC2
2365 [ CMET ]
2366 [ atoms ]
2367 N N -0.38210 1
2368 H H 0.26810 2
2369 CA CT -0.25970 3
2370 HA H1 0.12770 4
2371 CB CT -0.02360 5
2372 HB1 HC 0.04800 6
2373 HB2 HC 0.04800 7
2374 CG CT 0.04920 8
2375 HG1 H1 0.03170 9
2376 HG2 H1 0.03170 10
2377 SD S -0.26920 11
2378 CE CT -0.03760 12
2379 HE1 H1 0.06250 13
2380 HE2 H1 0.06250 14
2381 HE3 H1 0.06250 15
2382 C C 0.80130 16
2383 OC1 O2 -0.81050 17
2384 OC2 O2 -0.81050 18
2385 [ bonds ]
2386 N H
2387 N CA
2388 CA HA
2389 CA CB
2390 CA C
2391 CB HB1
2392 CB HB2
2393 CB CG
2394 CG HG1
2395 CG HG2
2396 CG SD
2397 SD CE
2398 CE HE1
2399 CE HE2
2400 CE HE3
2401 C OC1
2402 C OC2
2403 -C N
2404 [ impropers ]
2405 -C CA N H
2406 CA OC1 C OC2
2408 ; N-terminal AA's
2410 [ NALA ]
2411 [ atoms ]
2412 N N3 0.14140 1
2413 H1 H 0.19970 2
2414 H2 H 0.19970 3
2415 H3 H 0.19970 4
2416 CA CT 0.09620 5
2417 HA HP 0.08890 6
2418 CB CT -0.05970 7
2419 HB1 HC 0.03000 8
2420 HB2 HC 0.03000 9
2421 HB3 HC 0.03000 10
2422 C C 0.61630 11
2423 O O -0.57220 12
2424 [ bonds ]
2425 N H1
2426 N H2
2427 N H3
2428 N CA
2429 CA HA
2430 CA CB
2431 CA C
2432 CB HB1
2433 CB HB2
2434 CB HB3
2435 C O
2436 C +N
2437 [ impropers ]
2438 CA +N C O
2440 [ NGLY ]
2441 [ atoms ]
2442 N N3 0.29430 1
2443 H1 H 0.16420 2
2444 H2 H 0.16420 3
2445 H3 H 0.16420 4
2446 CA CT -0.01000 5
2447 HA1 HP 0.08950 6
2448 HA2 HP 0.08950 7
2449 C C 0.61630 8
2450 O O -0.57220 9
2451 [ bonds ]
2452 N H1
2453 N H2
2454 N H3
2455 N CA
2456 CA HA1
2457 CA HA2
2458 CA C
2459 C O
2460 C +N
2461 [ impropers ]
2462 CA +N C O
2464 [ NSER ]
2465 [ atoms ]
2466 N N3 0.18490 1
2467 H1 H 0.18980 2
2468 H2 H 0.18980 3
2469 H3 H 0.18980 4
2470 CA CT 0.05670 5
2471 HA HP 0.07820 6
2472 CB CT 0.25960 7
2473 HB1 H1 0.02730 8
2474 HB2 H1 0.02730 9
2475 OG OH -0.67140 10
2476 HG HO 0.42390 11
2477 C C 0.61630 12
2478 O O -0.57220 13
2479 [ bonds ]
2480 N H1
2481 N H2
2482 N H3
2483 N CA
2484 CA HA
2485 CA CB
2486 CA C
2487 CB HB1
2488 CB HB2
2489 CB OG
2490 OG HG
2491 C O
2492 C +N
2493 [ impropers ]
2494 CA +N C O
2496 [ NTHR ]
2497 [ atoms ]
2498 N N3 0.18120 1
2499 H1 H 0.19340 2
2500 H2 H 0.19340 3
2501 H3 H 0.19340 4
2502 CA CT 0.00340 5
2503 HA HP 0.10870 6
2504 CB CT 0.45140 7
2505 HB H1 -0.03230 8
2506 CG2 CT -0.25540 9
2507 HG21 HC 0.06270 10
2508 HG22 HC 0.06270 11
2509 HG23 HC 0.06270 12
2510 OG1 OH -0.67640 13
2511 HG1 HO 0.40700 14
2512 C C 0.61630 15
2513 O O -0.57220 16
2514 [ bonds ]
2515 N H1
2516 N H2
2517 N H3
2518 N CA
2519 CA HA
2520 CA CB
2521 CA C
2522 CB HB
2523 CB CG2
2524 CB OG1
2525 CG2 HG21
2526 CG2 HG22
2527 CG2 HG23
2528 OG1 HG1
2529 C O
2530 C +N
2531 [ impropers ]
2532 CA +N C O
2534 [ NLEU ]
2535 [ atoms ]
2536 N N3 0.10100 1
2537 H1 H 0.21480 2
2538 H2 H 0.21480 3
2539 H3 H 0.21480 4
2540 CA CT 0.01040 5
2541 HA HP 0.10530 6
2542 CB CT -0.02440 7
2543 HB1 HC 0.02560 8
2544 HB2 HC 0.02560 9
2545 CG CT 0.34210 10
2546 HG HC -0.03800 11
2547 CD1 CT -0.41060 12
2548 HD11 HC 0.09800 13
2549 HD12 HC 0.09800 14
2550 HD13 HC 0.09800 15
2551 CD2 CT -0.41040 16
2552 HD21 HC 0.09800 17
2553 HD22 HC 0.09800 18
2554 HD23 HC 0.09800 19
2555 C C 0.61230 20
2556 O O -0.57130 21
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 CG
2568 CG HG
2569 CG CD1
2570 CG CD2
2571 CD1 HD11
2572 CD1 HD12
2573 CD1 HD13
2574 CD2 HD21
2575 CD2 HD22
2576 CD2 HD23
2577 C O
2578 C +N
2579 [ impropers ]
2580 CA +N C O
2582 [ NILE ]
2583 [ atoms ]
2584 N N3 0.03110 1
2585 H1 H 0.23290 2
2586 H2 H 0.23290 3
2587 H3 H 0.23290 4
2588 CA CT 0.02570 5
2589 HA HP 0.10310 6
2590 CB CT 0.18850 7
2591 HB HC 0.02130 8
2592 CG2 CT -0.37200 9
2593 HG21 HC 0.09470 10
2594 HG22 HC 0.09470 11
2595 HG23 HC 0.09470 12
2596 CG1 CT -0.03870 13
2597 HG11 HC 0.02010 14
2598 HG12 HC 0.02010 15
2599 CD CT -0.09080 16
2600 HD1 HC 0.02260 17
2601 HD2 HC 0.02260 18
2602 HD3 HC 0.02260 19
2603 C C 0.61230 20
2604 O O -0.57130 21
2605 [ bonds ]
2606 N H1
2607 N H2
2608 N H3
2609 N CA
2610 CA HA
2611 CA CB
2612 CA C
2613 CB HB
2614 CB CG2
2615 CB CG1
2616 CG2 HG21
2617 CG2 HG22
2618 CG2 HG23
2619 CG1 HG11
2620 CG1 HG12
2621 CG1 CD
2622 CD HD1
2623 CD HD2
2624 CD HD3
2625 C O
2626 C +N
2627 [ impropers ]
2628 CA +N C O
2630 [ NVAL ]
2631 [ atoms ]
2632 N N3 0.05770 1
2633 H1 H 0.22720 2
2634 H2 H 0.22720 3
2635 H3 H 0.22720 4
2636 CA CT -0.00540 5
2637 HA HP 0.10930 6
2638 CB CT 0.31960 7
2639 HB HC -0.02210 8
2640 CG1 CT -0.31290 9
2641 HG11 HC 0.07350 10
2642 HG12 HC 0.07350 11
2643 HG13 HC 0.07350 12
2644 CG2 CT -0.31290 13
2645 HG21 HC 0.07350 14
2646 HG22 HC 0.07350 15
2647 HG23 HC 0.07350 16
2648 C C 0.61630 17
2649 O O -0.57220 18
2650 [ bonds ]
2651 N H1
2652 N H2
2653 N H3
2654 N CA
2655 CA HA
2656 CA CB
2657 CA C
2658 CB HB
2659 CB CG1
2660 CB CG2
2661 CG1 HG11
2662 CG1 HG12
2663 CG1 HG13
2664 CG2 HG21
2665 CG2 HG22
2666 CG2 HG23
2667 C O
2668 C +N
2669 [ impropers ]
2670 CA +N C O
2672 [ NASN ]
2673 [ atoms ]
2674 N N3 0.18010 1
2675 H1 H 0.19210 2
2676 H2 H 0.19210 3
2677 H3 H 0.19210 4
2678 CA CT 0.03680 5
2679 HA HP 0.12310 6
2680 CB CT -0.02830 7
2681 HB1 HC 0.05150 8
2682 HB2 HC 0.05150 9
2683 CG C 0.58330 10
2684 OD1 O -0.57440 11
2685 ND2 N -0.86340 12
2686 HD21 H 0.40970 13
2687 HD22 H 0.40970 14
2688 C C 0.61630 15
2689 O O -0.57220 16
2690 [ bonds ]
2691 N H1
2692 N H2
2693 N H3
2694 N CA
2695 CA HA
2696 CA CB
2697 CA C
2698 CB HB1
2699 CB HB2
2700 CB CG
2701 CG OD1
2702 CG ND2
2703 ND2 HD21
2704 ND2 HD22
2705 C O
2706 C +N
2707 [ impropers ]
2708 CA +N C O
2709 CB ND2 CG OD1
2710 CG HD21 ND2 HD22
2712 [ NGLN ]
2713 [ atoms ]
2714 N N3 0.14930 1
2715 H1 H 0.19960 2
2716 H2 H 0.19960 3
2717 H3 H 0.19960 4
2718 CA CT 0.05360 5
2719 HA HP 0.10150 6
2720 CB CT 0.06510 7
2721 HB1 HC 0.00500 8
2722 HB2 HC 0.00500 9
2723 CG CT -0.09030 10
2724 HG1 HC 0.03310 11
2725 HG2 HC 0.03310 12
2726 CD C 0.73540 13
2727 OE1 O -0.61330 14
2728 NE2 N -1.00310 15
2729 HE21 H 0.44290 16
2730 HE22 H 0.44290 17
2731 C C 0.61230 18
2732 O O -0.57130 19
2733 [ bonds ]
2734 N H1
2735 N H2
2736 N H3
2737 N CA
2738 CA HA
2739 CA CB
2740 CA C
2741 CB HB1
2742 CB HB2
2743 CB CG
2744 CG HG1
2745 CG HG2
2746 CG CD
2747 CD OE1
2748 CD NE2
2749 NE2 HE21
2750 NE2 HE22
2751 C O
2752 C +N
2753 [ impropers ]
2754 CA +N C O
2755 CG NE2 CD OE1
2756 CD HE21 NE2 HE22
2758 [ NARG ]
2759 [ atoms ]
2760 N N3 0.13050 1
2761 H1 H 0.20830 2
2762 H2 H 0.20830 3
2763 H3 H 0.20830 4
2764 CA CT -0.02230 5
2765 HA HP 0.12420 6
2766 CB CT 0.01180 7
2767 HB1 HC 0.02260 8
2768 HB2 HC 0.02260 9
2769 CG CT 0.02360 10
2770 HG1 HC 0.03090 11
2771 HG2 HC 0.03090 12
2772 CD CT 0.09350 13
2773 HD1 H1 0.05270 14
2774 HD2 H1 0.05270 15
2775 NE N2 -0.56500 16
2776 HE H 0.35920 17
2777 CZ CA 0.82810 18
2778 NH1 N2 -0.86930 19
2779 HH11 H 0.44940 20
2780 HH12 H 0.44940 21
2781 NH2 N2 -0.86930 22
2782 HH21 H 0.44940 23
2783 HH22 H 0.44940 24
2784 C C 0.72140 25
2785 O O -0.60130 26
2786 [ bonds ]
2787 N H1
2788 N H2
2789 N H3
2790 N CA
2791 CA HA
2792 CA CB
2793 CA C
2794 CB HB1
2795 CB HB2
2796 CB CG
2797 CG HG1
2798 CG HG2
2799 CG CD
2800 CD HD1
2801 CD HD2
2802 CD NE
2803 NE HE
2804 NE CZ
2805 CZ NH1
2806 CZ NH2
2807 NH1 HH11
2808 NH1 HH12
2809 NH2 HH21
2810 NH2 HH22
2811 C O
2812 C +N
2813 [ impropers ]
2814 CA +N C O
2815 NE NH1 CZ NH2
2816 CD CZ NE HE
2817 CZ HH11 NH1 HH12
2818 CZ HH21 NH2 HH22
2820 [ NHID ]
2821 [ atoms ]
2822 N N3 0.15420 1
2823 H1 H 0.19630 2
2824 H2 H 0.19630 3
2825 H3 H 0.19630 4
2826 CA CT 0.09640 5
2827 HA HP 0.09580 6
2828 CB CT 0.02590 7
2829 HB1 HC 0.02090 8
2830 HB2 HC 0.02090 9
2831 CG CC -0.03990 10
2832 ND1 NA -0.38190 11
2833 HD1 H 0.36320 12
2834 CE1 CR 0.21270 13
2835 HE1 H5 0.13850 14
2836 NE2 NB -0.57110 15
2837 CD2 CV 0.10460 16
2838 HD2 H4 0.12990 17
2839 C C 0.61230 18
2840 O O -0.57130 19
2841 [ bonds ]
2842 N H1
2843 N H2
2844 N H3
2845 N CA
2846 CA HA
2847 CA CB
2848 CA C
2849 CB HB1
2850 CB HB2
2851 CB CG
2852 CG ND1
2853 CG CD2
2854 ND1 HD1
2855 ND1 CE1
2856 CE1 HE1
2857 CE1 NE2
2858 NE2 CD2
2859 CD2 HD2
2860 C O
2861 C +N
2862 [ impropers ]
2863 CA +N C O
2864 CG CE1 ND1 HD1
2865 CG NE2 CD2 HD2
2866 ND1 NE2 CE1 HE1
2867 ND1 CD2 CG CB
2869 [ NHIE ]
2870 [ atoms ]
2871 N N3 0.14720 1
2872 H1 H 0.20160 2
2873 H2 H 0.20160 3
2874 H3 H 0.20160 4
2875 CA CT 0.02360 5
2876 HA HP 0.13800 6
2877 CB CT 0.04890 7
2878 HB1 HC 0.02230 8
2879 HB2 HC 0.02230 9
2880 CG CC 0.17400 10
2881 ND1 NB -0.55790 11
2882 CE1 CR 0.18040 12
2883 HE1 H5 0.13970 13
2884 NE2 NA -0.27810 14
2885 HE2 H 0.33240 15
2886 CD2 CW -0.23490 16
2887 HD2 H4 0.19630 17
2888 C C 0.61230 18
2889 O O -0.57130 19
2890 [ bonds ]
2891 N H1
2892 N H2
2893 N H3
2894 N CA
2895 CA HA
2896 CA CB
2897 CA C
2898 CB HB1
2899 CB HB2
2900 CB CG
2901 CG ND1
2902 CG CD2
2903 ND1 CE1
2904 CE1 HE1
2905 CE1 NE2
2906 NE2 HE2
2907 NE2 CD2
2908 CD2 HD2
2909 C O
2910 C +N
2911 [ impropers ]
2912 CA +N C O
2913 CE1 CD2 NE2 HE2
2914 CG NE2 CD2 HD2
2915 ND1 NE2 CE1 HE1
2916 ND1 CD2 CG CB
2918 [ NHIP ]
2919 [ atoms ]
2920 N N3 0.25600 1
2921 H1 H 0.17040 2
2922 H2 H 0.17040 3
2923 H3 H 0.17040 4
2924 CA CT 0.05810 5
2925 HA HP 0.10470 6
2926 CB CT 0.04840 7
2927 HB1 HC 0.05310 8
2928 HB2 HC 0.05310 9
2929 CG CC -0.02360 10
2930 ND1 NA -0.15100 11
2931 HD1 H 0.38210 12
2932 CE1 CR -0.00110 13
2933 HE1 H5 0.26450 14
2934 NE2 NA -0.17390 15
2935 HE2 H 0.39210 16
2936 CD2 CW -0.14330 17
2937 HD2 H4 0.24950 18
2938 C C 0.72140 19
2939 O O -0.60130 20
2940 [ bonds ]
2941 N H1
2942 N H2
2943 N H3
2944 N CA
2945 CA HA
2946 CA CB
2947 CA C
2948 CB HB1
2949 CB HB2
2950 CB CG
2951 CG ND1
2952 CG CD2
2953 ND1 HD1
2954 ND1 CE1
2955 CE1 HE1
2956 CE1 NE2
2957 NE2 HE2
2958 NE2 CD2
2959 CD2 HD2
2960 C O
2961 C +N
2962 [ impropers ]
2963 CA +N C O
2964 CG CE1 ND1 HD1
2965 CE1 CD2 NE2 HE2
2966 CG NE2 CD2 HD2
2967 ND1 NE2 CE1 HE1
2968 ND1 CD2 CG CB
2970 [ NTRP ]
2971 [ atoms ]
2972 N N3 0.19130 1
2973 H1 H 0.18880 2
2974 H2 H 0.18880 3
2975 H3 H 0.18880 4
2976 CA CT 0.04210 5
2977 HA HP 0.11620 6
2978 CB CT 0.05430 7
2979 HB1 HC 0.02220 8
2980 HB2 HC 0.02220 9
2981 CG C* -0.16540 10
2982 CD1 CW -0.17880 11
2983 HD1 H4 0.21950 12
2984 NE1 NA -0.34440 13
2985 HE1 H 0.34120 14
2986 CE2 CN 0.15750 15
2987 CZ2 CA -0.27100 16
2988 HZ2 HA 0.15890 17
2989 CH2 CA -0.10800 18
2990 HH2 HA 0.14110 19
2991 CZ3 CA -0.20340 20
2992 HZ3 HA 0.14580 21
2993 CE3 CA -0.22650 22
2994 HE3 HA 0.16460 23
2995 CD2 CB 0.11320 24
2996 C C 0.61230 25
2997 O O -0.57130 26
2998 [ bonds ]
2999 N H1
3000 N H2
3001 N H3
3002 N CA
3003 CA HA
3004 CA CB
3005 CA C
3006 CB HB1
3007 CB HB2
3008 CB CG
3009 CG CD1
3010 CG CD2
3011 CD1 HD1
3012 CD1 NE1
3013 NE1 HE1
3014 NE1 CE2
3015 CE2 CZ2
3016 CE2 CD2
3017 CZ2 HZ2
3018 CZ2 CH2
3019 CH2 HH2
3020 CH2 CZ3
3021 CZ3 HZ3
3022 CZ3 CE3
3023 CE3 HE3
3024 CE3 CD2
3025 C O
3026 C +N
3027 [ impropers ]
3028 CA +N C O
3029 CD1 CE2 NE1 HE1
3030 CE2 CH2 CZ2 HZ2
3031 CZ2 CZ3 CH2 HH2
3032 CH2 CE3 CZ3 HZ3
3033 CZ3 CD2 CE3 HE3
3034 CG NE1 CD1 HD1
3035 CD1 CD2 CG CB
3037 [ NPHE ]
3038 [ atoms ]
3039 N N3 0.17370 1
3040 H1 H 0.19210 2
3041 H2 H 0.19210 3
3042 H3 H 0.19210 4
3043 CA CT 0.07330 5
3044 HA HP 0.10410 6
3045 CB CT 0.03300 7
3046 HB1 HC 0.01040 8
3047 HB2 HC 0.01040 9
3048 CG CA 0.00310 10
3049 CD1 CA -0.13920 11
3050 HD1 HA 0.13740 12
3051 CE1 CA -0.16020 13
3052 HE1 HA 0.14330 14
3053 CZ CA -0.12080 15
3054 HZ HA 0.13290 16
3055 CE2 CA -0.16030 17
3056 HE2 HA 0.14330 18
3057 CD2 CA -0.13910 19
3058 HD2 HA 0.13740 20
3059 C C 0.61230 21
3060 O O -0.57130 22
3061 [ bonds ]
3062 N H1
3063 N H2
3064 N H3
3065 N CA
3066 CA HA
3067 CA CB
3068 CA C
3069 CB HB1
3070 CB HB2
3071 CB CG
3072 CG CD1
3073 CG CD2
3074 CD1 HD1
3075 CD1 CE1
3076 CE1 HE1
3077 CE1 CZ
3078 CZ HZ
3079 CZ CE2
3080 CE2 HE2
3081 CE2 CD2
3082 CD2 HD2
3083 C O
3084 C +N
3085 [ impropers ]
3086 CA +N C O
3087 CG CE2 CD2 HD2
3088 CZ CD2 CE2 HE2
3089 CE1 CE2 CZ HZ
3090 CD1 CZ CE1 HE1
3091 CG CE1 CD1 HD1
3092 CD1 CD2 CG CB
3094 [ NTYR ]
3095 [ atoms ]
3096 N N3 0.19400 1
3097 H1 H 0.18730 2
3098 H2 H 0.18730 3
3099 H3 H 0.18730 4
3100 CA CT 0.05700 5
3101 HA HP 0.09830 6
3102 CB CT 0.06590 7
3103 HB1 HC 0.01020 8
3104 HB2 HC 0.01020 9
3105 CG CA -0.02050 10
3106 CD1 CA -0.20020 11
3107 HD1 HA 0.17200 12
3108 CE1 CA -0.22390 13
3109 HE1 HA 0.16500 14
3110 CZ C 0.31390 15
3111 OH OH -0.55780 16
3112 HH HO 0.40010 17
3113 CE2 CA -0.22390 18
3114 HE2 HA 0.16500 19
3115 CD2 CA -0.20020 20
3116 HD2 HA 0.17200 21
3117 C C 0.61230 22
3118 O O -0.57130 23
3119 [ bonds ]
3120 N H1
3121 N H2
3122 N H3
3123 N CA
3124 CA HA
3125 CA CB
3126 CA C
3127 CB HB1
3128 CB HB2
3129 CB CG
3130 CG CD1
3131 CG CD2
3132 CD1 HD1
3133 CD1 CE1
3134 CE1 HE1
3135 CE1 CZ
3136 CZ OH
3137 CZ CE2
3138 OH HH
3139 CE2 HE2
3140 CE2 CD2
3141 CD2 HD2
3142 C O
3143 C +N
3144 [ impropers ]
3145 CA +N C O
3146 CG CE2 CD2 HD2
3147 CZ CD2 CE2 HE2
3148 CD1 CZ CE1 HE1
3149 CG CE1 CD1 HD1
3150 CD1 CD2 CG CB
3151 CE1 CE2 CZ OH
3154 [ NGLU ]
3155 [ atoms ]
3156 N N3 0.00170 1
3157 H1 H 0.23910 2
3158 H2 H 0.23910 3
3159 H3 H 0.23910 4
3160 CA CT 0.05880 5
3161 HA HP 0.12020 6
3162 CB CT 0.09090 7
3163 HB1 HC -0.02320 8
3164 HB2 HC -0.02320 9
3165 CG CT -0.02360 10
3166 HG1 HC -0.03150 11
3167 HG2 HC -0.03150 12
3168 CD C 0.80870 13
3169 OE1 O2 -0.81890 14
3170 OE2 O2 -0.81890 15
3171 C C 0.56210 16
3172 O O -0.58890 17
3173 [ bonds ]
3174 N H1
3175 N H2
3176 N H3
3177 N CA
3178 CA HA
3179 CA CB
3180 CA C
3181 CB HB1
3182 CB HB2
3183 CB CG
3184 CG HG1
3185 CG HG2
3186 CG CD
3187 CD OE1
3188 CD OE2
3189 C O
3190 C +N
3191 [ impropers ]
3192 CA +N C O
3193 CG OE1 CD OE2
3195 [ NASP ]
3196 [ atoms ]
3197 N N3 0.07820 1
3198 H1 H 0.22000 2
3199 H2 H 0.22000 3
3200 H3 H 0.22000 4
3201 CA CT 0.02920 5
3202 HA HP 0.11410 6
3203 CB CT -0.02350 7
3204 HB1 HC -0.01690 8
3205 HB2 HC -0.01690 9
3206 CG C 0.81940 10
3207 OD1 O2 -0.80840 11
3208 OD2 O2 -0.80840 12
3209 C C 0.56210 13
3210 O O -0.58890 14
3211 [ bonds ]
3212 N H1
3213 N H2
3214 N H3
3215 N CA
3216 CA HA
3217 CA CB
3218 CA C
3219 CB HB1
3220 CB HB2
3221 CB CG
3222 CG OD1
3223 CG OD2
3224 C O
3225 C +N
3226 [ impropers ]
3227 CA +N C O
3228 CB OD1 CG OD2
3230 [ NLYS ]
3231 [ atoms ]
3232 N N3 0.09660 1
3233 H1 H 0.21650 2
3234 H2 H 0.21650 3
3235 H3 H 0.21650 4
3236 CA CT -0.00150 5
3237 HA HP 0.11800 6
3238 CB CT 0.02120 7
3239 HB1 HC 0.02830 8
3240 HB2 HC 0.02830 9
3241 CG CT -0.00480 10
3242 HG1 HC 0.01210 11
3243 HG2 HC 0.01210 12
3244 CD CT -0.06080 13
3245 HD1 HC 0.06330 14
3246 HD2 HC 0.06330 15
3247 CE CT -0.01810 16
3248 HE1 HP 0.11710 17
3249 HE2 HP 0.11710 18
3250 NZ N3 -0.37640 19
3251 HZ1 H 0.33820 20
3252 HZ2 H 0.33820 21
3253 HZ3 H 0.33820 22
3254 C C 0.72140 23
3255 O O -0.60130 24
3256 [ bonds ]
3257 N H1
3258 N H2
3259 N H3
3260 N CA
3261 CA HA
3262 CA CB
3263 CA C
3264 CB HB1
3265 CB HB2
3266 CB CG
3267 CG HG1
3268 CG HG2
3269 CG CD
3270 CD HD1
3271 CD HD2
3272 CD CE
3273 CE HE1
3274 CE HE2
3275 CE NZ
3276 NZ HZ1
3277 NZ HZ2
3278 NZ HZ3
3279 C O
3280 C +N
3281 [ impropers ]
3282 CA +N C O
3284 [ NPRO ]
3285 [ atoms ]
3286 N N3 -0.20200 1
3287 H1 H 0.31200 2
3288 H2 H 0.31200 3
3289 CD CT -0.01200 4
3290 HD1 HP 0.10000 5
3291 HD2 HP 0.10000 6
3292 CG CT -0.12100 7
3293 HG1 HC 0.10000 8
3294 HG2 HC 0.10000 9
3295 CB CT -0.11500 10
3296 HB1 HC 0.10000 11
3297 HB2 HC 0.10000 12
3298 CA CT 0.10000 13
3299 HA HP 0.10000 14
3300 C C 0.52600 15
3301 O O -0.50000 16
3302 [ bonds ]
3303 N H1
3304 N H2
3305 N CD
3306 N CA
3307 CD HD1
3308 CD HD2
3309 CD CG
3310 CG HG1
3311 CG HG2
3312 CG CB
3313 CB HB1
3314 CB HB2
3315 CB CA
3316 CA HA
3317 CA C
3318 C O
3319 C +N
3320 [ impropers ]
3321 CA +N C O
3323 [ NCYN ]
3324 [ atoms ]
3325 N N3 0.13250 1
3326 H1 H 0.20230 2
3327 H2 H 0.20230 3
3328 H3 H 0.20230 4
3329 CA CT 0.09270 5
3330 HA HP 0.14110 6
3331 CB CT -0.11950 7
3332 HB1 H1 0.11880 8
3333 HB2 H1 0.11880 9
3334 SG SH -0.32980 10
3335 HG HS 0.19750 11
3336 C C 0.61230 12
3337 O O -0.57130 13
3338 [ bonds ]
3339 N H1
3340 N H2
3341 N H3
3342 N CA
3343 CA HA
3344 CA CB
3345 CA C
3346 CB HB1
3347 CB HB2
3348 CB SG
3349 SG HG
3350 C O
3351 C +N
3352 [ impropers ]
3353 CA +N C O
3355 [ NCYX ]
3356 [ atoms ]
3357 N N3 0.20690 1
3358 H1 H 0.18150 2
3359 H2 H 0.18150 3
3360 H3 H 0.18150 4
3361 CA CT 0.10550 5
3362 HA HP 0.09220 6
3363 CB CT -0.02770 7
3364 HB1 H1 0.06800 8
3365 HB2 H1 0.06800 9
3366 SG S -0.09840 10
3367 C C 0.61230 11
3368 O O -0.57130 12
3369 [ bonds ]
3370 N H1
3371 N H2
3372 N H3
3373 N CA
3374 CA HA
3375 CA CB
3376 CA C
3377 CB HB2
3378 CB HB1
3379 CB SG
3380 C O
3381 C +N
3382 [ impropers ]
3383 CA +N C O
3385 [ NMET ]
3386 [ atoms ]
3387 N N3 0.15920 1
3388 H1 H 0.19840 2
3389 H2 H 0.19840 3
3390 H3 H 0.19840 4
3391 CA CT 0.02210 5
3392 HA HP 0.11160 6
3393 CB CT 0.08650 7
3394 HB1 HC 0.01250 8
3395 HB2 HC 0.01250 9
3396 CG CT 0.03340 10
3397 HG1 H1 0.02920 11
3398 HG2 H1 0.02920 12
3399 SD S -0.27740 13
3400 CE CT -0.03410 14
3401 HE1 H1 0.05970 15
3402 HE2 H1 0.05970 16
3403 HE3 H1 0.05970 17
3404 C C 0.61230 18
3405 O O -0.57130 19
3406 [ bonds ]
3407 N H1
3408 N H2
3409 N H3
3410 N CA
3411 CA HA
3412 CA CB
3413 CA C
3414 CB HB1
3415 CB HB2
3416 CB CG
3417 CG HG1
3418 CG HG2
3419 CG SD
3420 SD CE
3421 CE HE1
3422 CE HE2
3423 CE HE3
3424 C O
3425 C +N
3426 [ impropers ]
3427 CA +N C O