| blob | 2a76e5a2b1bc04c82c737f7457aa96a113704295 |
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 D Mooney, P A Kollman & T E Klein (2002), Biopolymers 64, 63.
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
1370 [ GLH ]
1371 [ atoms ]
1372 N N -0.41570 1
1373 H H 0.27190 2
1374 CA CT 0.01450 3
1375 HA H1 0.07790 4
1376 CB CT -0.00710 5
1377 HB1 HC 0.02560 6
1378 HB2 HC 0.02560 7
1379 CG CT -0.01740 8
1380 HG1 HC 0.04300 9
1381 HG2 HC 0.04300 10
1382 CD C 0.68010 11
1383 OE1 O -0.58380 12
1384 OE2 OH -0.65110 13
1385 HE2 HO 0.46410 14
1386 C C 0.59730 15
1387 O O -0.56790 16
1388 [ bonds ]
1389 N H
1390 N CA
1391 CA HA
1392 CA CB
1393 CA C
1394 CB HB1
1395 CB HB2
1396 CB CG
1397 CG HG1
1398 CG HG2
1399 CG CD
1400 CD OE1
1401 CD OE2
1402 OE2 HE2
1403 C O
1404 -C N
1405 [ impropers ]
1406 -C CA N H
1407 CA +N C O
1408 CG OE1 CD OE2
1410 ; C-terminal AA's
1412 [ CALA ]
1413 [ atoms ]
1414 N N -0.38210 1
1415 H H 0.26810 2
1416 CA CT -0.17470 3
1417 HA H1 0.10670 4
1418 CB CT -0.20930 5
1419 HB1 HC 0.07640 6
1420 HB2 HC 0.07640 7
1421 HB3 HC 0.07640 8
1422 C C 0.77310 9
1423 OC1 O2 -0.80550 10
1424 OC2 O2 -0.80550 11
1425 [ bonds ]
1426 N H
1427 N CA
1428 CA HA
1429 CA CB
1430 CA C
1431 CB HB1
1432 CB HB2
1433 CB HB3
1434 C OC1
1435 C OC2
1436 -C N
1437 [ impropers ]
1438 -C CA N H
1439 CA OC1 C OC2
1441 [ CGLY ]
1442 [ atoms ]
1443 N N -0.38210 1
1444 H H 0.26810 2
1445 CA CT -0.24930 3
1446 HA1 H1 0.10560 4
1447 HA2 H1 0.10560 5
1448 C C 0.72310 6
1449 OC1 O2 -0.78550 7
1450 OC2 O2 -0.78550 8
1451 [ bonds ]
1452 N H
1453 N CA
1454 CA HA1
1455 CA HA2
1456 CA C
1457 C OC1
1458 C OC2
1459 -C N
1460 [ impropers ]
1461 -C CA N H
1462 CA OC1 C OC2
1464 [ CSER ]
1465 [ atoms ]
1466 N N -0.38210 1
1467 H H 0.26810 2
1468 CA CT -0.27220 3
1469 HA H1 0.13040 4
1470 CB CT 0.11230 5
1471 HB1 H1 0.08130 6
1472 HB2 H1 0.08130 7
1473 OG OH -0.65140 8
1474 HG HO 0.44740 9
1475 C C 0.81130 10
1476 OC1 O2 -0.81320 11
1477 OC2 O2 -0.81320 12
1478 [ bonds ]
1479 N H
1480 N CA
1481 CA HA
1482 CA CB
1483 CA C
1484 CB HB1
1485 CB HB2
1486 CB OG
1487 OG HG
1488 C OC1
1489 C OC2
1490 -C N
1491 [ impropers ]
1492 -C CA N H
1493 CA OC1 C OC2
1495 [ CTHR ]
1496 [ atoms ]
1497 N N -0.38210 1
1498 H H 0.26810 2
1499 CA CT -0.24200 3
1500 HA H1 0.12070 4
1501 CB CT 0.30250 5
1502 HB H1 0.00780 6
1503 CG2 CT -0.18530 7
1504 HG21 HC 0.05860 8
1505 HG22 HC 0.05860 9
1506 HG23 HC 0.05860 10
1507 OG1 OH -0.64960 11
1508 HG1 HO 0.41190 12
1509 C C 0.78100 13
1510 OC1 O2 -0.80440 14
1511 OC2 O2 -0.80440 15
1512 [ bonds ]
1513 N H
1514 N CA
1515 CA HA
1516 CA CB
1517 CA C
1518 CB HB
1519 CB CG2
1520 CB OG1
1521 CG2 HG21
1522 CG2 HG22
1523 CG2 HG23
1524 OG1 HG1
1525 C OC1
1526 C OC2
1527 -C N
1528 [ impropers ]
1529 -C CA N H
1530 CA OC1 C OC2
1532 [ CLEU ]
1533 [ atoms ]
1534 N N -0.38210 1
1535 H H 0.26810 2
1536 CA CT -0.28470 3
1537 HA H1 0.13460 4
1538 CB CT -0.24690 5
1539 HB1 HC 0.09740 6
1540 HB2 HC 0.09740 7
1541 CG CT 0.37060 8
1542 HG HC -0.03740 9
1543 CD1 CT -0.41630 10
1544 HD11 HC 0.10380 11
1545 HD12 HC 0.10380 12
1546 HD13 HC 0.10380 13
1547 CD2 CT -0.41630 14
1548 HD21 HC 0.10380 15
1549 HD22 HC 0.10380 16
1550 HD23 HC 0.10380 17
1551 C C 0.83260 18
1552 OC1 O2 -0.81990 19
1553 OC2 O2 -0.81990 20
1554 [ bonds ]
1555 N H
1556 N CA
1557 CA HA
1558 CA CB
1559 CA C
1560 CB HB1
1561 CB HB2
1562 CB CG
1563 CG HG
1564 CG CD1
1565 CG CD2
1566 CD1 HD11
1567 CD1 HD12
1568 CD1 HD13
1569 CD2 HD21
1570 CD2 HD22
1571 CD2 HD23
1572 C OC1
1573 C OC2
1574 -C N
1575 [ impropers ]
1576 -C CA N H
1577 CA OC1 C OC2
1579 [ CILE ]
1580 [ atoms ]
1581 N N -0.38210 1
1582 H H 0.26810 2
1583 CA CT -0.31000 3
1584 HA H1 0.13750 4
1585 CB CT 0.03630 5
1586 HB HC 0.07660 6
1587 CG2 CT -0.34980 7
1588 HG21 HC 0.10210 8
1589 HG22 HC 0.10210 9
1590 HG23 HC 0.10210 10
1591 CG1 CT -0.03230 11
1592 HG11 HC 0.03210 12
1593 HG12 HC 0.03210 13
1594 CD CT -0.06990 14
1595 HD1 HC 0.01960 15
1596 HD2 HC 0.01960 16
1597 HD3 HC 0.01960 17
1598 C C 0.83430 18
1599 OC1 O2 -0.81900 19
1600 OC2 O2 -0.81900 20
1601 [ bonds ]
1602 N H
1603 N CA
1604 CA HA
1605 CA CB
1606 CA C
1607 CB HB
1608 CB CG2
1609 CB CG1
1610 CG2 HG21
1611 CG2 HG22
1612 CG2 HG23
1613 CG1 HG11
1614 CG1 HG12
1615 CG1 CD
1616 CD HD1
1617 CD HD2
1618 CD HD3
1619 C OC1
1620 C OC2
1621 -C N
1622 [ impropers ]
1623 -C CA N H
1624 CA OC1 C OC2
1626 [ CVAL ]
1627 [ atoms ]
1628 N N -0.38210 1
1629 H H 0.26810 2
1630 CA CT -0.34380 3
1631 HA H1 0.14380 4
1632 CB CT 0.19400 5
1633 HB HC 0.03080 6
1634 CG1 CT -0.30640 7
1635 HG11 HC 0.08360 8
1636 HG12 HC 0.08360 9
1637 HG13 HC 0.08360 10
1638 CG2 CT -0.30640 11
1639 HG21 HC 0.08360 12
1640 HG22 HC 0.08360 13
1641 HG23 HC 0.08360 14
1642 C C 0.83500 15
1643 OC1 O2 -0.81730 16
1644 OC2 O2 -0.81730 17
1645 [ bonds ]
1646 N H
1647 N CA
1648 CA HA
1649 CA CB
1650 CA C
1651 CB HB
1652 CB CG1
1653 CB CG2
1654 CG1 HG11
1655 CG1 HG12
1656 CG1 HG13
1657 CG2 HG21
1658 CG2 HG22
1659 CG2 HG23
1660 C OC1
1661 C OC2
1662 -C N
1663 [ impropers ]
1664 -C CA N H
1665 CA OC1 C OC2
1667 [ CASN ]
1668 [ atoms ]
1669 N N -0.38210 1
1670 H H 0.26810 2
1671 CA CT -0.20800 3
1672 HA H1 0.13580 4
1673 CB CT -0.22990 5
1674 HB1 HC 0.10230 6
1675 HB2 HC 0.10230 7
1676 CG C 0.71530 8
1677 OD1 O -0.60100 9
1678 ND2 N -0.90840 10
1679 HD21 H 0.41500 11
1680 HD22 H 0.41500 12
1681 C C 0.80500 13
1682 OC1 O2 -0.81470 14
1683 OC2 O2 -0.81470 15
1684 [ bonds ]
1685 N H
1686 N CA
1687 CA HA
1688 CA CB
1689 CA C
1690 CB HB1
1691 CB HB2
1692 CB CG
1693 CG OD1
1694 CG ND2
1695 ND2 HD21
1696 ND2 HD22
1697 C OC1
1698 C OC2
1699 -C N
1700 [ impropers ]
1701 -C CA N H
1702 CA OC1 C OC2
1703 CB ND2 CG OD1
1704 CG HD21 ND2 HD22
1706 [ CGLN ]
1707 [ atoms ]
1708 N N -0.38210 1
1709 H H 0.26810 2
1710 CA CT -0.22480 3
1711 HA H1 0.12320 4
1712 CB CT -0.06640 5
1713 HB1 HC 0.04520 6
1714 HB2 HC 0.04520 7
1715 CG CT -0.02100 8
1716 HG1 HC 0.02030 9
1717 HG2 HC 0.02030 10
1718 CD C 0.70930 11
1719 OE1 O -0.60980 12
1720 NE2 N -0.95740 13
1721 HE21 H 0.43040 14
1722 HE22 H 0.43040 15
1723 C C 0.77750 16
1724 OC1 O2 -0.80420 17
1725 OC2 O2 -0.80420 18
1726 [ bonds ]
1727 N H
1728 N CA
1729 CA HA
1730 CA CB
1731 CA C
1732 CB HB1
1733 CB HB2
1734 CB CG
1735 CG HG1
1736 CG HG2
1737 CG CD
1738 CD OE1
1739 CD NE2
1740 NE2 HE21
1741 NE2 HE22
1742 C OC1
1743 C OC2
1744 -C N
1745 [ impropers ]
1746 -C CA N H
1747 CA OC1 C OC2
1748 CG NE2 CD OE1
1749 CD HE21 NE2 HE22
1751 [ CARG ]
1752 [ atoms ]
1753 N N -0.34810 1
1754 H H 0.27640 2
1755 CA CT -0.30680 3
1756 HA H1 0.14470 4
1757 CB CT -0.03740 5
1758 HB1 HC 0.03710 6
1759 HB2 HC 0.03710 7
1760 CG CT 0.07440 8
1761 HG1 HC 0.01850 9
1762 HG2 HC 0.01850 10
1763 CD CT 0.11140 11
1764 HD1 H1 0.04680 12
1765 HD2 H1 0.04680 13
1766 NE N2 -0.55640 14
1767 HE H 0.34790 15
1768 CZ CA 0.83680 16
1769 NH1 N2 -0.87370 17
1770 HH11 H 0.44930 18
1771 HH12 H 0.44930 19
1772 NH2 N2 -0.87370 20
1773 HH21 H 0.44930 21
1774 HH22 H 0.44930 22
1775 C C 0.85570 23
1776 OC1 O2 -0.82660 24
1777 OC2 O2 -0.82660 25
1778 [ bonds ]
1779 N H
1780 N CA
1781 CA HA
1782 CA CB
1783 CA C
1784 CB HB1
1785 CB HB2
1786 CB CG
1787 CG HG1
1788 CG HG2
1789 CG CD
1790 CD HD1
1791 CD HD2
1792 CD NE
1793 NE HE
1794 NE CZ
1795 CZ NH1
1796 CZ NH2
1797 NH1 HH11
1798 NH1 HH12
1799 NH2 HH21
1800 NH2 HH22
1801 C OC1
1802 C OC2
1803 -C N
1804 [ impropers ]
1805 -C CA N H
1806 CA OC1 C OC2
1807 NE NH1 CZ NH2
1808 CD CZ NE HE
1809 CZ HH11 NH1 HH12
1810 CZ HH21 NH2 HH22
1812 [ CHID ]
1813 [ atoms ]
1814 N N -0.38210 1
1815 H H 0.26810 2
1816 CA CT -0.17390 3
1817 HA H1 0.11000 4
1818 CB CT -0.10460 5
1819 HB1 HC 0.05650 6
1820 HB2 HC 0.05650 7
1821 CG CC 0.02930 8
1822 ND1 NA -0.38920 9
1823 HD1 H 0.37550 10
1824 CE1 CR 0.19250 11
1825 HE1 H5 0.14180 12
1826 NE2 NB -0.56290 13
1827 CD2 CV 0.10010 14
1828 HD2 H4 0.12410 15
1829 C C 0.76150 16
1830 OC1 O2 -0.80160 17
1831 OC2 O2 -0.80160 18
1832 [ bonds ]
1833 N H
1834 N CA
1835 CA HA
1836 CA CB
1837 CA C
1838 CB HB1
1839 CB HB2
1840 CB CG
1841 CG ND1
1842 CG CD2
1843 ND1 HD1
1844 ND1 CE1
1845 CE1 HE1
1846 CE1 NE2
1847 NE2 CD2
1848 CD2 HD2
1849 C OC1
1850 C OC2
1851 -C N
1852 [ impropers ]
1853 -C CA N H
1854 CA OC1 C OC2
1855 CG CE1 ND1 HD1
1856 CG NE2 CD2 HD2
1857 ND1 NE2 CE1 HE1
1858 ND1 CD2 CG CB
1860 [ CHIE ]
1861 [ atoms ]
1862 N N -0.38210 1
1863 H H 0.26810 2
1864 CA CT -0.26990 3
1865 HA H1 0.16500 4
1866 CB CT -0.10680 5
1867 HB1 HC 0.06200 6
1868 HB2 HC 0.06200 7
1869 CG CC 0.27240 8
1870 ND1 NB -0.55170 9
1871 CE1 CR 0.15580 10
1872 HE1 H5 0.14480 11
1873 NE2 NA -0.26700 12
1874 HE2 H 0.33190 13
1875 CD2 CW -0.25880 14
1876 HD2 H4 0.19570 15
1877 C C 0.79160 16
1878 OC1 O2 -0.80650 17
1879 OC2 O2 -0.80650 18
1880 [ bonds ]
1881 N H
1882 N CA
1883 CA HA
1884 CA CB
1885 CA C
1886 CB HB1
1887 CB HB2
1888 CB CG
1889 CG ND1
1890 CG CD2
1891 ND1 CE1
1892 CE1 HE1
1893 CE1 NE2
1894 NE2 HE2
1895 NE2 CD2
1896 CD2 HD2
1897 C OC1
1898 C OC2
1899 -C N
1900 [ impropers ]
1901 -C CA N H
1902 CA OC1 C OC2
1903 CE1 CD2 NE2 HE2
1904 CG NE2 CD2 HD2
1905 ND1 NE2 CE1 HE1
1906 ND1 CD2 CG CB
1908 [ CHIP ]
1909 [ atoms ]
1910 N N -0.34810 1
1911 H H 0.27640 2
1912 CA CT -0.14450 3
1913 HA H1 0.11150 4
1914 CB CT -0.08000 5
1915 HB1 HC 0.08680 6
1916 HB2 HC 0.08680 7
1917 CG CC 0.02980 8
1918 ND1 NA -0.15010 9
1919 HD1 H 0.38830 10
1920 CE1 CR -0.02510 11
1921 HE1 H5 0.26940 12
1922 NE2 NA -0.16830 13
1923 HE2 H 0.39130 14
1924 CD2 CW -0.12560 15
1925 HD2 H4 0.23360 16
1926 C C 0.80320 17
1927 OC1 O2 -0.81770 18
1928 OC2 O2 -0.81770 19
1929 [ bonds ]
1930 N H
1931 N CA
1932 CA HA
1933 CA CB
1934 CA C
1935 CB HB1
1936 CB HB2
1937 CB CG
1938 CG ND1
1939 CG CD2
1940 ND1 HD1
1941 ND1 CE1
1942 CE1 HE1
1943 CE1 NE2
1944 NE2 HE2
1945 NE2 CD2
1946 CD2 HD2
1947 C OC1
1948 C OC2
1949 -C N
1950 [ impropers ]
1951 -C CA N H
1952 CA OC1 C OC2
1953 CG CE1 ND1 HD1
1954 CE1 CD2 NE2 HE2
1955 CG NE2 CD2 HD2
1956 ND1 NE2 CE1 HE1
1957 ND1 CD2 CG CB
1959 [ CTRP ]
1960 [ atoms ]
1961 N N -0.38210 1
1962 H H 0.26810 2
1963 CA CT -0.20840 3
1964 HA H1 0.12720 4
1965 CB CT -0.07420 5
1966 HB1 HC 0.04970 6
1967 HB2 HC 0.04970 7
1968 CG C* -0.07960 8
1969 CD1 CW -0.18080 9
1970 HD1 H4 0.20430 10
1971 NE1 NA -0.33160 11
1972 HE1 H 0.34130 12
1973 CE2 CN 0.12220 13
1974 CZ2 CA -0.25940 14
1975 HZ2 HA 0.15670 15
1976 CH2 CA -0.10200 16
1977 HH2 HA 0.14010 17
1978 CZ3 CA -0.22870 18
1979 HZ3 HA 0.15070 19
1980 CE3 CA -0.18370 20
1981 HE3 HA 0.14910 21
1982 CD2 CB 0.10780 22
1983 C C 0.76580 23
1984 OC1 O2 -0.80110 24
1985 OC2 O2 -0.80110 25
1986 [ bonds ]
1987 N H
1988 N CA
1989 CA HA
1990 CA CB
1991 CA C
1992 CB HB1
1993 CB HB2
1994 CB CG
1995 CG CD1
1996 CG CD2
1997 CD1 HD1
1998 CD1 NE1
1999 NE1 HE1
2000 NE1 CE2
2001 CE2 CZ2
2002 CE2 CD2
2003 CZ2 HZ2
2004 CZ2 CH2
2005 CH2 HH2
2006 CH2 CZ3
2007 CZ3 HZ3
2008 CZ3 CE3
2009 CE3 HE3
2010 CE3 CD2
2011 C OC1
2012 C OC2
2013 -C N
2014 [ impropers ]
2015 -C CA N H
2016 CA OC1 C OC2
2017 CD1 CE2 NE1 HE1
2018 CE2 CH2 CZ2 HZ2
2019 CZ2 CZ3 CH2 HH2
2020 CH2 CE3 CZ3 HZ3
2021 CZ3 CD2 CE3 HE3
2022 CG NE1 CD1 HD1
2023 CD1 CD2 CG CB
2025 [ CPHE ]
2026 [ atoms ]
2027 N N -0.38210 1
2028 H H 0.26810 2
2029 CA CT -0.18250 3
2030 HA H1 0.10980 4
2031 CB CT -0.09590 5
2032 HB1 HC 0.04430 6
2033 HB2 HC 0.04430 7
2034 CG CA 0.05520 8
2035 CD1 CA -0.13000 9
2036 HD1 HA 0.14080 10
2037 CE1 CA -0.18470 11
2038 HE1 HA 0.14610 12
2039 CZ CA -0.09440 13
2040 HZ HA 0.12800 14
2041 CE2 CA -0.18470 15
2042 HE2 HA 0.14610 16
2043 CD2 CA -0.13000 17
2044 HD2 HA 0.14080 18
2045 C C 0.76600 19
2046 OC1 O2 -0.80260 20
2047 OC2 O2 -0.80260 21
2048 [ bonds ]
2049 N H
2050 N CA
2051 CA HA
2052 CA CB
2053 CA C
2054 CB HB1
2055 CB HB2
2056 CB CG
2057 CG CD1
2058 CG CD2
2059 CD1 HD1
2060 CD1 CE1
2061 CE1 HE1
2062 CE1 CZ
2063 CZ HZ
2064 CZ CE2
2065 CE2 HE2
2066 CE2 CD2
2067 CD2 HD2
2068 C OC1
2069 C OC2
2070 -C N
2071 [ impropers ]
2072 -C CA N H
2073 CA OC1 C OC2
2074 CG CE2 CD2 HD2
2075 CZ CD2 CE2 HE2
2076 CE1 CE2 CZ HZ
2077 CD1 CZ CE1 HE1
2078 CG CE1 CD1 HD1
2079 CD1 CD2 CG CB
2081 [ CTYR ]
2082 [ atoms ]
2083 N N -0.38210 1
2084 H H 0.26810 2
2085 CA CT -0.20150 3
2086 HA H1 0.10920 4
2087 CB CT -0.07520 5
2088 HB1 HC 0.04900 6
2089 HB2 HC 0.04900 7
2090 CG CA 0.02430 8
2091 CD1 CA -0.19220 9
2092 HD1 HA 0.17800 10
2093 CE1 CA -0.24580 11
2094 HE1 HA 0.16730 12
2095 CZ C 0.33950 13
2096 OH OH -0.56430 14
2097 HH HO 0.40170 15
2098 CE2 CA -0.24580 16
2099 HE2 HA 0.16730 17
2100 CD2 CA -0.19220 18
2101 HD2 HA 0.17800 19
2102 C C 0.78170 20
2103 OC1 O2 -0.80700 21
2104 OC2 O2 -0.80700 22
2105 [ bonds ]
2106 N H
2107 N CA
2108 CA HA
2109 CA CB
2110 CA C
2111 CB HB1
2112 CB HB2
2113 CB CG
2114 CG CD1
2115 CG CD2
2116 CD1 HD1
2117 CD1 CE1
2118 CE1 HE1
2119 CE1 CZ
2120 CZ OH
2121 CZ CE2
2122 OH HH
2123 CE2 HE2
2124 CE2 CD2
2125 CD2 HD2
2126 C OC1
2127 C OC2
2128 -C N
2129 [ impropers ]
2130 -C CA N H
2131 CA OC1 C OC2
2132 CG CE2 CD2 HD2
2133 CZ CD2 CE2 HE2
2134 CD1 CZ CE1 HE1
2135 CG CE1 CD1 HD1
2136 CD1 CD2 CG CB
2137 CE1 CE2 CZ OH
2139 [ CGLU ]
2140 [ atoms ]
2141 N N -0.51920 1
2142 H H 0.30550 2
2143 CA CT -0.20590 3
2144 HA H1 0.13990 4
2145 CB CT 0.00710 5
2146 HB1 HC -0.00780 6
2147 HB2 HC -0.00780 7
2148 CG CT 0.06750 8
2149 HG1 HC -0.05480 9
2150 HG2 HC -0.05480 10
2151 CD C 0.81830 11
2152 OE1 O2 -0.82200 12
2153 OE2 O2 -0.82200 13
2154 C C 0.74200 14
2155 OC1 O2 -0.79300 15
2156 OC2 O2 -0.79300 16
2157 [ bonds ]
2158 N H
2159 N CA
2160 CA HA
2161 CA CB
2162 CA C
2163 CB HB1
2164 CB HB2
2165 CB CG
2166 CG HG1
2167 CG HG2
2168 CG CD
2169 CD OE1
2170 CD OE2
2171 C OC1
2172 C OC2
2173 -C N
2174 [ impropers ]
2175 -C CA N H
2176 CA OC1 C OC2
2177 CG OE1 CD OE2
2179 [ CASP ]
2180 [ atoms ]
2181 N N -0.51920 1
2182 H H 0.30550 2
2183 CA CT -0.18170 3
2184 HA H1 0.10460 4
2185 CB CT -0.06770 5
2186 HB1 HC -0.02120 6
2187 HB2 HC -0.02120 7
2188 CG C 0.88510 8
2189 OD1 O2 -0.81620 9
2190 OD2 O2 -0.81620 10
2191 C C 0.72560 11
2192 OC1 O2 -0.78870 12
2193 OC2 O2 -0.78870 13
2194 [ bonds ]
2195 N H
2196 N CA
2197 CA HA
2198 CA CB
2199 CA C
2200 CB HB1
2201 CB HB2
2202 CB CG
2203 CG OD1
2204 CG OD2
2205 C OC1
2206 C OC2
2207 -C N
2208 [ impropers ]
2209 -C CA N H
2210 CA OC1 C OC2
2211 CB OD1 CG OD2
2213 [ CLYS ]
2214 [ atoms ]
2215 N N -0.34810 1
2216 H H 0.27640 2
2217 CA CT -0.29030 3
2218 HA H1 0.14380 4
2219 CB CT -0.05380 5
2220 HB1 HC 0.04820 6
2221 HB2 HC 0.04820 7
2222 CG CT 0.02270 8
2223 HG1 HC 0.01340 9
2224 HG2 HC 0.01340 10
2225 CD CT -0.03920 11
2226 HD1 HC 0.06110 12
2227 HD2 HC 0.06110 13
2228 CE CT -0.01760 14
2229 HE1 HP 0.11210 15
2230 HE2 HP 0.11210 16
2231 NZ N3 -0.37410 17
2232 HZ1 H 0.33740 18
2233 HZ2 H 0.33740 19
2234 HZ3 H 0.33740 20
2235 C C 0.84880 21
2236 OC1 O2 -0.82520 22
2237 OC2 O2 -0.82520 23
2238 [ bonds ]
2239 N H
2240 N CA
2241 CA HA
2242 CA CB
2243 CA C
2244 CB HB1
2245 CB HB2
2246 CB CG
2247 CG HG1
2248 CG HG2
2249 CG CD
2250 CD HD1
2251 CD HD2
2252 CD CE
2253 CE HE1
2254 CE HE2
2255 CE NZ
2256 NZ HZ1
2257 NZ HZ2
2258 NZ HZ3
2259 C OC1
2260 C OC2
2261 -C N
2262 [ impropers ]
2263 -C CA N H
2264 CA OC1 C OC2
2266 [ CPRO ]
2267 [ atoms ]
2268 N N -0.28020 1
2269 CD CT 0.04340 2
2270 HD1 H1 0.03310 3
2271 HD2 H1 0.03310 4
2272 CG CT 0.04660 5
2273 HG1 HC 0.01720 6
2274 HG2 HC 0.01720 7
2275 CB CT -0.05430 8
2276 HB1 HC 0.03810 9
2277 HB2 HC 0.03810 10
2278 CA CT -0.13360 11
2279 HA H1 0.07760 12
2280 C C 0.66310 13
2281 OC1 O2 -0.76970 14
2282 OC2 O2 -0.76970 15
2283 [ bonds ]
2284 N CD
2285 N CA
2286 CD HD1
2287 CD HD2
2288 CD CG
2289 CG HG1
2290 CG HG2
2291 CG CB
2292 CB HB1
2293 CB HB2
2294 CB CA
2295 CA HA
2296 CA C
2297 C OC1
2298 C OC2
2299 -C N
2300 [ impropers ]
2301 CA OC1 C OC2
2302 -C CD N CA
2304 [ CCYN ]
2305 [ atoms ]
2306 N N -0.38210 1
2307 H H 0.26810 2
2308 CA CT -0.16350 3
2309 HA H1 0.13960 4
2310 CB CT -0.19960 5
2311 HB1 H1 0.14370 6
2312 HB2 H1 0.14370 7
2313 SG SH -0.31020 8
2314 HG HS 0.20680 9
2315 C C 0.74970 10
2316 OC1 O2 -0.79810 11
2317 OC2 O2 -0.79810 12
2318 [ bonds ]
2319 N H
2320 N CA
2321 CA HA
2322 CA CB
2323 CA C
2324 CB HB1
2325 CB HB2
2326 CB SG
2327 SG HG
2328 C OC1
2329 C OC2
2330 -C N
2331 [ impropers ]
2332 -C CA N H
2333 CA OC1 C OC2
2335 [ CCYX ]
2336 [ atoms ]
2337 N N -0.38210 1
2338 H H 0.26810 2
2339 CA CT -0.13180 3
2340 HA H1 0.09380 4
2341 CB CT -0.19430 5
2342 HB1 H1 0.12280 6
2343 HB2 H1 0.12280 7
2344 SG S -0.05290 8
2345 C C 0.76180 9
2346 OC1 O2 -0.80410 10
2347 OC2 O2 -0.80410 11
2348 [ bonds ]
2349 N H
2350 N CA
2351 CA HA
2352 CA CB
2353 CA C
2354 CB HB1
2355 CB HB2
2356 CB SG
2357 C OC1
2358 C OC2
2359 -C N
2360 [ impropers ]
2361 -C CA N H
2362 CA OC1 C OC2
2364 [ CMET ]
2365 [ atoms ]
2366 N N -0.38210 1
2367 H H 0.26810 2
2368 CA CT -0.25970 3
2369 HA H1 0.12770 4
2370 CB CT -0.02360 5
2371 HB1 HC 0.04800 6
2372 HB2 HC 0.04800 7
2373 CG CT 0.04920 8
2374 HG1 H1 0.03170 9
2375 HG2 H1 0.03170 10
2376 SD S -0.26920 11
2377 CE CT -0.03760 12
2378 HE1 H1 0.06250 13
2379 HE2 H1 0.06250 14
2380 HE3 H1 0.06250 15
2381 C C 0.80130 16
2382 OC1 O2 -0.81050 17
2383 OC2 O2 -0.81050 18
2384 [ bonds ]
2385 N H
2386 N CA
2387 CA HA
2388 CA CB
2389 CA C
2390 CB HB1
2391 CB HB2
2392 CB CG
2393 CG HG1
2394 CG HG2
2395 CG SD
2396 SD CE
2397 CE HE1
2398 CE HE2
2399 CE HE3
2400 C OC1
2401 C OC2
2402 -C N
2403 [ impropers ]
2404 -C CA N H
2405 CA OC1 C OC2
2407 ; N-terminal AA's
2409 [ NALA ]
2410 [ atoms ]
2411 N N3 0.14140 1
2412 H1 H 0.19970 2
2413 H2 H 0.19970 3
2414 H3 H 0.19970 4
2415 CA CT 0.09620 5
2416 HA HP 0.08890 6
2417 CB CT -0.05970 7
2418 HB1 HC 0.03000 8
2419 HB2 HC 0.03000 9
2420 HB3 HC 0.03000 10
2421 C C 0.61630 11
2422 O O -0.57220 12
2423 [ bonds ]
2424 N H1
2425 N H2
2426 N H3
2427 N CA
2428 CA HA
2429 CA CB
2430 CA C
2431 CB HB1
2432 CB HB2
2433 CB HB3
2434 C O
2435 C +N
2436 [ impropers ]
2437 CA +N C O
2439 [ NGLY ]
2440 [ atoms ]
2441 N N3 0.29430 1
2442 H1 H 0.16420 2
2443 H2 H 0.16420 3
2444 H3 H 0.16420 4
2445 CA CT -0.01000 5
2446 HA1 HP 0.08950 6
2447 HA2 HP 0.08950 7
2448 C C 0.61630 8
2449 O O -0.57220 9
2450 [ bonds ]
2451 N H1
2452 N H2
2453 N H3
2454 N CA
2455 CA HA1
2456 CA HA2
2457 CA C
2458 C O
2459 C +N
2460 [ impropers ]
2461 CA +N C O
2463 [ NSER ]
2464 [ atoms ]
2465 N N3 0.18490 1
2466 H1 H 0.18980 2
2467 H2 H 0.18980 3
2468 H3 H 0.18980 4
2469 CA CT 0.05670 5
2470 HA HP 0.07820 6
2471 CB CT 0.25960 7
2472 HB1 H1 0.02730 8
2473 HB2 H1 0.02730 9
2474 OG OH -0.67140 10
2475 HG HO 0.42390 11
2476 C C 0.61630 12
2477 O O -0.57220 13
2478 [ bonds ]
2479 N H1
2480 N H2
2481 N H3
2482 N CA
2483 CA HA
2484 CA CB
2485 CA C
2486 CB HB1
2487 CB HB2
2488 CB OG
2489 OG HG
2490 C O
2491 C +N
2492 [ impropers ]
2493 CA +N C O
2495 [ NTHR ]
2496 [ atoms ]
2497 N N3 0.18120 1
2498 H1 H 0.19340 2
2499 H2 H 0.19340 3
2500 H3 H 0.19340 4
2501 CA CT 0.00340 5
2502 HA HP 0.10870 6
2503 CB CT 0.45140 7
2504 HB H1 -0.03230 8
2505 CG2 CT -0.25540 9
2506 HG21 HC 0.06270 10
2507 HG22 HC 0.06270 11
2508 HG23 HC 0.06270 12
2509 OG1 OH -0.67640 13
2510 HG1 HO 0.40700 14
2511 C C 0.61630 15
2512 O O -0.57220 16
2513 [ bonds ]
2514 N H1
2515 N H2
2516 N H3
2517 N CA
2518 CA HA
2519 CA CB
2520 CA C
2521 CB HB
2522 CB CG2
2523 CB OG1
2524 CG2 HG21
2525 CG2 HG22
2526 CG2 HG23
2527 OG1 HG1
2528 C O
2529 C +N
2530 [ impropers ]
2531 CA +N C O
2533 [ NLEU ]
2534 [ atoms ]
2535 N N3 0.10100 1
2536 H1 H 0.21480 2
2537 H2 H 0.21480 3
2538 H3 H 0.21480 4
2539 CA CT 0.01040 5
2540 HA HP 0.10530 6
2541 CB CT -0.02440 7
2542 HB1 HC 0.02560 8
2543 HB2 HC 0.02560 9
2544 CG CT 0.34210 10
2545 HG HC -0.03800 11
2546 CD1 CT -0.41060 12
2547 HD11 HC 0.09800 13
2548 HD12 HC 0.09800 14
2549 HD13 HC 0.09800 15
2550 CD2 CT -0.41040 16
2551 HD21 HC 0.09800 17
2552 HD22 HC 0.09800 18
2553 HD23 HC 0.09800 19
2554 C C 0.61230 20
2555 O O -0.57130 21
2556 [ bonds ]
2557 N H1
2558 N H2
2559 N H3
2560 N CA
2561 CA HA
2562 CA CB
2563 CA C
2564 CB HB1
2565 CB HB2
2566 CB CG
2567 CG HG
2568 CG CD1
2569 CG CD2
2570 CD1 HD11
2571 CD1 HD12
2572 CD1 HD13
2573 CD2 HD21
2574 CD2 HD22
2575 CD2 HD23
2576 C O
2577 C +N
2578 [ impropers ]
2579 CA +N C O
2581 [ NILE ]
2582 [ atoms ]
2583 N N3 0.03110 1
2584 H1 H 0.23290 2
2585 H2 H 0.23290 3
2586 H3 H 0.23290 4
2587 CA CT 0.02570 5
2588 HA HP 0.10310 6
2589 CB CT 0.18850 7
2590 HB HC 0.02130 8
2591 CG2 CT -0.37200 9
2592 HG21 HC 0.09470 10
2593 HG22 HC 0.09470 11
2594 HG23 HC 0.09470 12
2595 CG1 CT -0.03870 13
2596 HG11 HC 0.02010 14
2597 HG12 HC 0.02010 15
2598 CD CT -0.09080 16
2599 HD1 HC 0.02260 17
2600 HD2 HC 0.02260 18
2601 HD3 HC 0.02260 19
2602 C C 0.61230 20
2603 O O -0.57130 21
2604 [ bonds ]
2605 N H1
2606 N H2
2607 N H3
2608 N CA
2609 CA HA
2610 CA CB
2611 CA C
2612 CB HB
2613 CB CG2
2614 CB CG1
2615 CG2 HG21
2616 CG2 HG22
2617 CG2 HG23
2618 CG1 HG11
2619 CG1 HG12
2620 CG1 CD
2621 CD HD1
2622 CD HD2
2623 CD HD3
2624 C O
2625 C +N
2626 [ impropers ]
2627 CA +N C O
2629 [ NVAL ]
2630 [ atoms ]
2631 N N3 0.05770 1
2632 H1 H 0.22720 2
2633 H2 H 0.22720 3
2634 H3 H 0.22720 4
2635 CA CT -0.00540 5
2636 HA HP 0.10930 6
2637 CB CT 0.31960 7
2638 HB HC -0.02210 8
2639 CG1 CT -0.31290 9
2640 HG11 HC 0.07350 10
2641 HG12 HC 0.07350 11
2642 HG13 HC 0.07350 12
2643 CG2 CT -0.31290 13
2644 HG21 HC 0.07350 14
2645 HG22 HC 0.07350 15
2646 HG23 HC 0.07350 16
2647 C C 0.61630 17
2648 O O -0.57220 18
2649 [ bonds ]
2650 N H1
2651 N H2
2652 N H3
2653 N CA
2654 CA HA
2655 CA CB
2656 CA C
2657 CB HB
2658 CB CG1
2659 CB CG2
2660 CG1 HG11
2661 CG1 HG12
2662 CG1 HG13
2663 CG2 HG21
2664 CG2 HG22
2665 CG2 HG23
2666 C O
2667 C +N
2668 [ impropers ]
2669 CA +N C O
2671 [ NASN ]
2672 [ atoms ]
2673 N N3 0.18010 1
2674 H1 H 0.19210 2
2675 H2 H 0.19210 3
2676 H3 H 0.19210 4
2677 CA CT 0.03680 5
2678 HA HP 0.12310 6
2679 CB CT -0.02830 7
2680 HB1 HC 0.05150 8
2681 HB2 HC 0.05150 9
2682 CG C 0.58330 10
2683 OD1 O -0.57440 11
2684 ND2 N -0.86340 12
2685 HD21 H 0.40970 13
2686 HD22 H 0.40970 14
2687 C C 0.61630 15
2688 O O -0.57220 16
2689 [ bonds ]
2690 N H1
2691 N H2
2692 N H3
2693 N CA
2694 CA HA
2695 CA CB
2696 CA C
2697 CB HB1
2698 CB HB2
2699 CB CG
2700 CG OD1
2701 CG ND2
2702 ND2 HD21
2703 ND2 HD22
2704 C O
2705 C +N
2706 [ impropers ]
2707 CA +N C O
2708 CB ND2 CG OD1
2709 CG HD21 ND2 HD22
2711 [ NGLN ]
2712 [ atoms ]
2713 N N3 0.14930 1
2714 H1 H 0.19960 2
2715 H2 H 0.19960 3
2716 H3 H 0.19960 4
2717 CA CT 0.05360 5
2718 HA HP 0.10150 6
2719 CB CT 0.06510 7
2720 HB1 HC 0.00500 8
2721 HB2 HC 0.00500 9
2722 CG CT -0.09030 10
2723 HG1 HC 0.03310 11
2724 HG2 HC 0.03310 12
2725 CD C 0.73540 13
2726 OE1 O -0.61330 14
2727 NE2 N -1.00310 15
2728 HE21 H 0.44290 16
2729 HE22 H 0.44290 17
2730 C C 0.61230 18
2731 O O -0.57130 19
2732 [ bonds ]
2733 N H1
2734 N H2
2735 N H3
2736 N CA
2737 CA HA
2738 CA CB
2739 CA C
2740 CB HB1
2741 CB HB2
2742 CB CG
2743 CG HG1
2744 CG HG2
2745 CG CD
2746 CD OE1
2747 CD NE2
2748 NE2 HE21
2749 NE2 HE22
2750 C O
2751 C +N
2752 [ impropers ]
2753 CA +N C O
2754 CG NE2 CD OE1
2755 CD HE21 NE2 HE22
2757 [ NARG ]
2758 [ atoms ]
2759 N N3 0.13050 1
2760 H1 H 0.20830 2
2761 H2 H 0.20830 3
2762 H3 H 0.20830 4
2763 CA CT -0.02230 5
2764 HA HP 0.12420 6
2765 CB CT 0.01180 7
2766 HB1 HC 0.02260 8
2767 HB2 HC 0.02260 9
2768 CG CT 0.02360 10
2769 HG1 HC 0.03090 11
2770 HG2 HC 0.03090 12
2771 CD CT 0.09350 13
2772 HD1 H1 0.05270 14
2773 HD2 H1 0.05270 15
2774 NE N2 -0.56500 16
2775 HE H 0.35920 17
2776 CZ CA 0.82810 18
2777 NH1 N2 -0.86930 19
2778 HH11 H 0.44940 20
2779 HH12 H 0.44940 21
2780 NH2 N2 -0.86930 22
2781 HH21 H 0.44940 23
2782 HH22 H 0.44940 24
2783 C C 0.72140 25
2784 O O -0.60130 26
2785 [ bonds ]
2786 N H1
2787 N H2
2788 N H3
2789 N CA
2790 CA HA
2791 CA CB
2792 CA C
2793 CB HB1
2794 CB HB2
2795 CB CG
2796 CG HG1
2797 CG HG2
2798 CG CD
2799 CD HD1
2800 CD HD2
2801 CD NE
2802 NE HE
2803 NE CZ
2804 CZ NH1
2805 CZ NH2
2806 NH1 HH11
2807 NH1 HH12
2808 NH2 HH21
2809 NH2 HH22
2810 C O
2811 C +N
2812 [ impropers ]
2813 CA +N C O
2814 NE NH1 CZ NH2
2815 CD CZ NE HE
2816 CZ HH11 NH1 HH12
2817 CZ HH21 NH2 HH22
2819 [ NHID ]
2820 [ atoms ]
2821 N N3 0.15420 1
2822 H1 H 0.19630 2
2823 H2 H 0.19630 3
2824 H3 H 0.19630 4
2825 CA CT 0.09640 5
2826 HA HP 0.09580 6
2827 CB CT 0.02590 7
2828 HB1 HC 0.02090 8
2829 HB2 HC 0.02090 9
2830 CG CC -0.03990 10
2831 ND1 NA -0.38190 11
2832 HD1 H 0.36320 12
2833 CE1 CR 0.21270 13
2834 HE1 H5 0.13850 14
2835 NE2 NB -0.57110 15
2836 CD2 CV 0.10460 16
2837 HD2 H4 0.12990 17
2838 C C 0.61230 18
2839 O O -0.57130 19
2840 [ bonds ]
2841 N H1
2842 N H2
2843 N H3
2844 N CA
2845 CA HA
2846 CA CB
2847 CA C
2848 CB HB1
2849 CB HB2
2850 CB CG
2851 CG ND1
2852 CG CD2
2853 ND1 HD1
2854 ND1 CE1
2855 CE1 HE1
2856 CE1 NE2
2857 NE2 CD2
2858 CD2 HD2
2859 C O
2860 C +N
2861 [ impropers ]
2862 CA +N C O
2863 CG CE1 ND1 HD1
2864 CG NE2 CD2 HD2
2865 ND1 NE2 CE1 HE1
2866 ND1 CD2 CG CB
2868 [ NHIE ]
2869 [ atoms ]
2870 N N3 0.14720 1
2871 H1 H 0.20160 2
2872 H2 H 0.20160 3
2873 H3 H 0.20160 4
2874 CA CT 0.02360 5
2875 HA HP 0.13800 6
2876 CB CT 0.04890 7
2877 HB1 HC 0.02230 8
2878 HB2 HC 0.02230 9
2879 CG CC 0.17400 10
2880 ND1 NB -0.55790 11
2881 CE1 CR 0.18040 12
2882 HE1 H5 0.13970 13
2883 NE2 NA -0.27810 14
2884 HE2 H 0.33240 15
2885 CD2 CW -0.23490 16
2886 HD2 H4 0.19630 17
2887 C C 0.61230 18
2888 O O -0.57130 19
2889 [ bonds ]
2890 N H1
2891 N H2
2892 N H3
2893 N CA
2894 CA HA
2895 CA CB
2896 CA C
2897 CB HB1
2898 CB HB2
2899 CB CG
2900 CG ND1
2901 CG CD2
2902 ND1 CE1
2903 CE1 HE1
2904 CE1 NE2
2905 NE2 HE2
2906 NE2 CD2
2907 CD2 HD2
2908 C O
2909 C +N
2910 [ impropers ]
2911 CA +N C O
2912 CE1 CD2 NE2 HE2
2913 CG NE2 CD2 HD2
2914 ND1 NE2 CE1 HE1
2915 ND1 CD2 CG CB
2917 [ NHIP ]
2918 [ atoms ]
2919 N N3 0.25600 1
2920 H1 H 0.17040 2
2921 H2 H 0.17040 3
2922 H3 H 0.17040 4
2923 CA CT 0.05810 5
2924 HA HP 0.10470 6
2925 CB CT 0.04840 7
2926 HB1 HC 0.05310 8
2927 HB2 HC 0.05310 9
2928 CG CC -0.02360 10
2929 ND1 NA -0.15100 11
2930 HD1 H 0.38210 12
2931 CE1 CR -0.00110 13
2932 HE1 H5 0.26450 14
2933 NE2 NA -0.17390 15
2934 HE2 H 0.39210 16
2935 CD2 CW -0.14330 17
2936 HD2 H4 0.24950 18
2937 C C 0.72140 19
2938 O O -0.60130 20
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 HE2
2957 NE2 CD2
2958 CD2 HD2
2959 C O
2960 C +N
2961 [ impropers ]
2962 CA +N C O
2963 CG CE1 ND1 HD1
2964 CE1 CD2 NE2 HE2
2965 CG NE2 CD2 HD2
2966 ND1 NE2 CE1 HE1
2967 ND1 CD2 CG CB
2969 [ NTRP ]
2970 [ atoms ]
2971 N N3 0.19130 1
2972 H1 H 0.18880 2
2973 H2 H 0.18880 3
2974 H3 H 0.18880 4
2975 CA CT 0.04210 5
2976 HA HP 0.11620 6
2977 CB CT 0.05430 7
2978 HB1 HC 0.02220 8
2979 HB2 HC 0.02220 9
2980 CG C* -0.16540 10
2981 CD1 CW -0.17880 11
2982 HD1 H4 0.21950 12
2983 NE1 NA -0.34440 13
2984 HE1 H 0.34120 14
2985 CE2 CN 0.15750 15
2986 CZ2 CA -0.27100 16
2987 HZ2 HA 0.15890 17
2988 CH2 CA -0.10800 18
2989 HH2 HA 0.14110 19
2990 CZ3 CA -0.20340 20
2991 HZ3 HA 0.14580 21
2992 CE3 CA -0.22650 22
2993 HE3 HA 0.16460 23
2994 CD2 CB 0.11320 24
2995 C C 0.61230 25
2996 O O -0.57130 26
2997 [ bonds ]
2998 N H1
2999 N H2
3000 N H3
3001 N CA
3002 CA HA
3003 CA CB
3004 CA C
3005 CB HB1
3006 CB HB2
3007 CB CG
3008 CG CD1
3009 CG CD2
3010 CD1 HD1
3011 CD1 NE1
3012 NE1 HE1
3013 NE1 CE2
3014 CE2 CZ2
3015 CE2 CD2
3016 CZ2 HZ2
3017 CZ2 CH2
3018 CH2 HH2
3019 CH2 CZ3
3020 CZ3 HZ3
3021 CZ3 CE3
3022 CE3 HE3
3023 CE3 CD2
3024 C O
3025 C +N
3026 [ impropers ]
3027 CA +N C O
3028 CD1 CE2 NE1 HE1
3029 CE2 CH2 CZ2 HZ2
3030 CZ2 CZ3 CH2 HH2
3031 CH2 CE3 CZ3 HZ3
3032 CZ3 CD2 CE3 HE3
3033 CG NE1 CD1 HD1
3034 CD1 CD2 CG CB
3036 [ NPHE ]
3037 [ atoms ]
3038 N N3 0.17370 1
3039 H1 H 0.19210 2
3040 H2 H 0.19210 3
3041 H3 H 0.19210 4
3042 CA CT 0.07330 5
3043 HA HP 0.10410 6
3044 CB CT 0.03300 7
3045 HB1 HC 0.01040 8
3046 HB2 HC 0.01040 9
3047 CG CA 0.00310 10
3048 CD1 CA -0.13920 11
3049 HD1 HA 0.13740 12
3050 CE1 CA -0.16020 13
3051 HE1 HA 0.14330 14
3052 CZ CA -0.12080 15
3053 HZ HA 0.13290 16
3054 CE2 CA -0.16030 17
3055 HE2 HA 0.14330 18
3056 CD2 CA -0.13910 19
3057 HD2 HA 0.13740 20
3058 C C 0.61230 21
3059 O O -0.57130 22
3060 [ bonds ]
3061 N H1
3062 N H2
3063 N H3
3064 N CA
3065 CA HA
3066 CA CB
3067 CA C
3068 CB HB1
3069 CB HB2
3070 CB CG
3071 CG CD1
3072 CG CD2
3073 CD1 HD1
3074 CD1 CE1
3075 CE1 HE1
3076 CE1 CZ
3077 CZ HZ
3078 CZ CE2
3079 CE2 HE2
3080 CE2 CD2
3081 CD2 HD2
3082 C O
3083 C +N
3084 [ impropers ]
3085 CA +N C O
3086 CG CE2 CD2 HD2
3087 CZ CD2 CE2 HE2
3088 CE1 CE2 CZ HZ
3089 CD1 CZ CE1 HE1
3090 CG CE1 CD1 HD1
3091 CD1 CD2 CG CB
3093 [ NTYR ]
3094 [ atoms ]
3095 N N3 0.19400 1
3096 H1 H 0.18730 2
3097 H2 H 0.18730 3
3098 H3 H 0.18730 4
3099 CA CT 0.05700 5
3100 HA HP 0.09830 6
3101 CB CT 0.06590 7
3102 HB1 HC 0.01020 8
3103 HB2 HC 0.01020 9
3104 CG CA -0.02050 10
3105 CD1 CA -0.20020 11
3106 HD1 HA 0.17200 12
3107 CE1 CA -0.22390 13
3108 HE1 HA 0.16500 14
3109 CZ C 0.31390 15
3110 OH OH -0.55780 16
3111 HH HO 0.40010 17
3112 CE2 CA -0.22390 18
3113 HE2 HA 0.16500 19
3114 CD2 CA -0.20020 20
3115 HD2 HA 0.17200 21
3116 C C 0.61230 22
3117 O O -0.57130 23
3118 [ bonds ]
3119 N H1
3120 N H2
3121 N H3
3122 N CA
3123 CA HA
3124 CA CB
3125 CA C
3126 CB HB1
3127 CB HB2
3128 CB CG
3129 CG CD1
3130 CG CD2
3131 CD1 HD1
3132 CD1 CE1
3133 CE1 HE1
3134 CE1 CZ
3135 CZ OH
3136 CZ CE2
3137 OH HH
3138 CE2 HE2
3139 CE2 CD2
3140 CD2 HD2
3141 C O
3142 C +N
3143 [ impropers ]
3144 CA +N C O
3145 CG CE2 CD2 HD2
3146 CZ CD2 CE2 HE2
3147 CD1 CZ CE1 HE1
3148 CG CE1 CD1 HD1
3149 CD1 CD2 CG CB
3150 CE1 CE2 CZ OH
3153 [ NGLU ]
3154 [ atoms ]
3155 N N3 0.00170 1
3156 H1 H 0.23910 2
3157 H2 H 0.23910 3
3158 H3 H 0.23910 4
3159 CA CT 0.05880 5
3160 HA HP 0.12020 6
3161 CB CT 0.09090 7
3162 HB1 HC -0.02320 8
3163 HB2 HC -0.02320 9
3164 CG CT -0.02360 10
3165 HG1 HC -0.03150 11
3166 HG2 HC -0.03150 12
3167 CD C 0.80870 13
3168 OE1 O2 -0.81890 14
3169 OE2 O2 -0.81890 15
3170 C C 0.56210 16
3171 O O -0.58890 17
3172 [ bonds ]
3173 N H1
3174 N H2
3175 N H3
3176 N CA
3177 CA HA
3178 CA CB
3179 CA C
3180 CB HB1
3181 CB HB2
3182 CB CG
3183 CG HG1
3184 CG HG2
3185 CG CD
3186 CD OE1
3187 CD OE2
3188 C O
3189 C +N
3190 [ impropers ]
3191 CA +N C O
3192 CG OE1 CD OE2
3194 [ NASP ]
3195 [ atoms ]
3196 N N3 0.07820 1
3197 H1 H 0.22000 2
3198 H2 H 0.22000 3
3199 H3 H 0.22000 4
3200 CA CT 0.02920 5
3201 HA HP 0.11410 6
3202 CB CT -0.02350 7
3203 HB1 HC -0.01690 8
3204 HB2 HC -0.01690 9
3205 CG C 0.81940 10
3206 OD1 O2 -0.80840 11
3207 OD2 O2 -0.80840 12
3208 C C 0.56210 13
3209 O O -0.58890 14
3210 [ bonds ]
3211 N H1
3212 N H2
3213 N H3
3214 N CA
3215 CA HA
3216 CA CB
3217 CA C
3218 CB HB1
3219 CB HB2
3220 CB CG
3221 CG OD1
3222 CG OD2
3223 C O
3224 C +N
3225 [ impropers ]
3226 CA +N C O
3227 CB OD1 CG OD2
3229 [ NLYS ]
3230 [ atoms ]
3231 N N3 0.09660 1
3232 H1 H 0.21650 2
3233 H2 H 0.21650 3
3234 H3 H 0.21650 4
3235 CA CT -0.00150 5
3236 HA HP 0.11800 6
3237 CB CT 0.02120 7
3238 HB1 HC 0.02830 8
3239 HB2 HC 0.02830 9
3240 CG CT -0.00480 10
3241 HG1 HC 0.01210 11
3242 HG2 HC 0.01210 12
3243 CD CT -0.06080 13
3244 HD1 HC 0.06330 14
3245 HD2 HC 0.06330 15
3246 CE CT -0.01810 16
3247 HE1 HP 0.11710 17
3248 HE2 HP 0.11710 18
3249 NZ N3 -0.37640 19
3250 HZ1 H 0.33820 20
3251 HZ2 H 0.33820 21
3252 HZ3 H 0.33820 22
3253 C C 0.72140 23
3254 O O -0.60130 24
3255 [ bonds ]
3256 N H1
3257 N H2
3258 N H3
3259 N CA
3260 CA HA
3261 CA CB
3262 CA C
3263 CB HB1
3264 CB HB2
3265 CB CG
3266 CG HG1
3267 CG HG2
3268 CG CD
3269 CD HD1
3270 CD HD2
3271 CD CE
3272 CE HE1
3273 CE HE2
3274 CE NZ
3275 NZ HZ1
3276 NZ HZ2
3277 NZ HZ3
3278 C O
3279 C +N
3280 [ impropers ]
3281 CA +N C O
3283 [ NPRO ]
3284 [ atoms ]
3285 N N3 -0.20200 1
3286 H1 H 0.31200 2
3287 H2 H 0.31200 3
3288 CD CT -0.01200 4
3289 HD1 HP 0.10000 5
3290 HD2 HP 0.10000 6
3291 CG CT -0.12100 7
3292 HG1 HC 0.10000 8
3293 HG2 HC 0.10000 9
3294 CB CT -0.11500 10
3295 HB1 HC 0.10000 11
3296 HB2 HC 0.10000 12
3297 CA CT 0.10000 13
3298 HA HP 0.10000 14
3299 C C 0.52600 15
3300 O O -0.50000 16
3301 [ bonds ]
3302 N H1
3303 N H2
3304 N CD
3305 N CA
3306 CD HD1
3307 CD HD2
3308 CD CG
3309 CG HG1
3310 CG HG2
3311 CG CB
3312 CB HB1
3313 CB HB2
3314 CB CA
3315 CA HA
3316 CA C
3317 C O
3318 C +N
3319 [ impropers ]
3320 CA +N C O
3322 [ NCYN ]
3323 [ atoms ]
3324 N N3 0.13250 1
3325 H1 H 0.20230 2
3326 H2 H 0.20230 3
3327 H3 H 0.20230 4
3328 CA CT 0.09270 5
3329 HA HP 0.14110 6
3330 CB CT -0.11950 7
3331 HB1 H1 0.11880 8
3332 HB2 H1 0.11880 9
3333 SG SH -0.32980 10
3334 HG HS 0.19750 11
3335 C C 0.61230 12
3336 O O -0.57130 13
3337 [ bonds ]
3338 N H1
3339 N H2
3340 N H3
3341 N CA
3342 CA HA
3343 CA CB
3344 CA C
3345 CB HB1
3346 CB HB2
3347 CB SG
3348 SG HG
3349 C O
3350 C +N
3351 [ impropers ]
3352 CA +N C O
3354 [ NCYX ]
3355 [ atoms ]
3356 N N3 0.20690 1
3357 H1 H 0.18150 2
3358 H2 H 0.18150 3
3359 H3 H 0.18150 4
3360 CA CT 0.10550 5
3361 HA HP 0.09220 6
3362 CB CT -0.02770 7
3363 HB1 H1 0.06800 8
3364 HB2 H1 0.06800 9
3365 SG S -0.09840 10
3366 C C 0.61230 11
3367 O O -0.57130 12
3368 [ bonds ]
3369 N H1
3370 N H2
3371 N H3
3372 N CA
3373 CA HA
3374 CA CB
3375 CA C
3376 CB HB1
3377 CB HB2
3378 CB SG
3379 C O
3380 C +N
3381 [ impropers ]
3382 CA +N C O
3384 [ NMET ]
3385 [ atoms ]
3386 N N3 0.15920 1
3387 H1 H 0.19840 2
3388 H2 H 0.19840 3
3389 H3 H 0.19840 4
3390 CA CT 0.02210 5
3391 HA HP 0.11160 6
3392 CB CT 0.08650 7
3393 HB1 HC 0.01250 8
3394 HB2 HC 0.01250 9
3395 CG CT 0.03340 10
3396 HG1 H1 0.02920 11
3397 HG2 H1 0.02920 12
3398 SD S -0.27740 13
3399 CE CT -0.03410 14
3400 HE1 H1 0.05970 15
3401 HE2 H1 0.05970 16
3402 HE3 H1 0.05970 17
3403 C C 0.61230 18
3404 O O -0.57130 19
3405 [ bonds ]
3406 N H1
3407 N H2
3408 N H3
3409 N CA
3410 CA HA
3411 CA CB
3412 CA C
3413 CB HB1
3414 CB HB2
3415 CB CG
3416 CG HG1
3417 CG HG2
3418 CG SD
3419 SD CE
3420 CE HE1
3421 CE HE2
3422 CE HE3
3423 C O
3424 C +N
3425 [ impropers ]
3426 CA +N C O