| blob | fc5ab38a7bfa4d76208e50e0d97c506cd8382e15 |
1 [ bondedtypes ]
2 ; Column 1 : default bondtype
3 ; Column 2 : default angletype
4 ; Column 3 : default proper dihedraltype
5 ; Column 4 : default improper dihedraltype
6 ; Column 5 : This controls the generation of dihedrals from the bonding.
7 ; All possible dihedrals are generated automatically. A value of
8 ; 1 here means that all these are retained. A value of
9 ; 0 here requires generated dihedrals be removed if
10 ; * there are any dihedrals on the same central atoms
11 ; specified in the residue topology, or
12 ; * there are other identical generated dihedrals
13 ; sharing the same central atoms, or
14 ; * there are other generated dihedrals sharing the
15 ; same central bond that have fewer hydrogen atoms
16 ; Column 6 : number of neighbors to exclude from non-bonded interactions
17 ; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
18 ; 0 = do not generate such
19 ; Column 8 : 1 = remove proper dihedrals if found centered on the same
20 ; bond as an improper dihedral
21 ; 0 = do not generate such
22 ; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
23 1 1 9 4 1 3 1 0
25 ; now: water, ions, urea, terminal caps, AA's and terminal AA's
27 ; tip3p
28 [ HOH ]
29 [ atoms ]
30 OW OW -0.834 0
31 HW1 HW 0.417 0
32 HW2 HW 0.417 0
33 [ bonds ]
34 OW HW1
35 OW HW2
37 ; tip4p
38 [ HO4 ]
39 [ atoms ]
40 OW OW_tip4p 0.00 0
41 HW1 HW 0.52 0
42 HW2 HW 0.52 0
43 MW MW -1.04 0
44 [ bonds ]
45 OW HW1
46 OW HW2
48 [ IB+ ] ; big positive ion
49 [ atoms ]
50 IB IB 1.00000 1
52 [ CA ]
53 [ atoms ]
54 CA C0 2.00000 1
56 [ CL ]
57 [ atoms ]
58 CL Cl -1.00000 1
60 [ NA ]
61 [ atoms ]
62 NA Na 1.00000 1
64 [ MG ]
65 [ atoms ]
66 MG MG 2.00000 1
68 [ K ]
69 [ atoms ]
70 K K 1.00000 1
72 [ RB ]
73 [ atoms ]
74 RB Rb 1.00000 1
76 [ CS ]
77 [ atoms ]
78 CS Cs 1.00000 1
80 [ LI ]
81 [ atoms ]
82 LI Li 1.00000 1
84 [ ZN ]
85 [ atoms ]
86 ZN Zn 2.00000 1
88 [ URE ] ; urea added in by EJS, resp charges by Jim Caldwell
89 [ atoms ]
90 C C 0.880229 1
91 O O -0.613359 2
92 N1 N -0.923545 3
93 H11 H 0.395055 4
94 H12 H 0.395055 5
95 N2 N -0.923545 6
96 H21 H 0.395055 7
97 H22 H 0.395055 8
98 [ bonds ]
99 C N1
100 C N2
101 C O
102 N1 H11
103 N1 H12
104 N2 H21
105 N2 H22
106 [ impropers ]
107 N1 N2 C O
108 C H11 N1 H12
109 C H21 N2 H22
111 [ ACE ]
112 [ atoms ]
113 HH31 HC 0.11230 1
114 CH3 CT -0.36620 2
115 HH32 HC 0.11230 3
116 HH33 HC 0.11230 4
117 C C 0.59720 5
118 O O -0.56790 6
119 [ bonds ]
120 HH31 CH3
121 CH3 HH32
122 CH3 HH33
123 CH3 C
124 C O
125 [ impropers ]
126 CH3 +N C O
128 [ NME ]
129 [ atoms ]
130 N N -0.41570 1
131 H H 0.27190 2
132 CH3 CT -0.14900 3
133 HH31 H1 0.09760 4
134 HH32 H1 0.09760 5
135 HH33 H1 0.09760 6
136 [ bonds ]
137 N H
138 N CH3
139 CH3 HH31
140 CH3 HH32
141 CH3 HH33
142 -C N
143 [ impropers ]
144 -C CH3 N H
146 [ NHE ]
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 [ NH2 ]
159 [ atoms ]
160 N N -0.46300 1
161 H1 H 0.23150 2
162 H2 H 0.23150 3
163 [ bonds ]
164 N H1
165 N H2
166 -C N
167 [ impropers ]
168 -C H1 N H2
170 ; Next are non-terminal AA's
172 [ ALA ]
173 [ atoms ]
174 N N -0.41570 1
175 H H 0.27190 2
176 CA CT 0.03370 3
177 HA H1 0.08230 4
178 CB CT -0.18250 5
179 HB1 HC 0.06030 6
180 HB2 HC 0.06030 7
181 HB3 HC 0.06030 8
182 C C 0.59730 9
183 O O -0.56790 10
184 [ bonds ]
185 N H
186 N CA
187 CA HA
188 CA CB
189 CA C
190 CB HB1
191 CB HB2
192 CB HB3
193 C O
194 -C N
195 [ impropers ]
196 -C CA N H
197 CA +N C O
199 [ GLY ]
200 [ atoms ]
201 N N -0.41570 1
202 H H 0.27190 2
203 CA CT -0.02520 3
204 HA1 H1 0.06980 4
205 HA2 H1 0.06980 5
206 C C 0.59730 6
207 O O -0.56790 7
208 [ bonds ]
209 N H
210 N CA
211 CA HA1
212 CA HA2
213 CA C
214 C O
215 -C N
216 [ impropers ]
217 -C CA N H
218 CA +N C O
220 [ SER ]
221 [ atoms ]
222 N N -0.41570 1
223 H H 0.27190 2
224 CA CT -0.02490 3
225 HA H1 0.08430 4
226 CB CT 0.21170 5
227 HB1 H1 0.03520 6
228 HB2 H1 0.03520 7
229 OG OH -0.65460 8
230 HG HO 0.42750 9
231 C C 0.59730 10
232 O O -0.56790 11
233 [ bonds ]
234 N H
235 N CA
236 CA HA
237 CA CB
238 CA C
239 CB HB1
240 CB HB2
241 CB OG
242 OG HG
243 C O
244 -C N
245 [ impropers ]
246 -C CA N H
247 CA +N C O
249 [ THR ]
250 [ atoms ]
251 N N -0.41570 1
252 H H 0.27190 2
253 CA CT -0.03890 3
254 HA H1 0.10070 4
255 CB CT 0.36540 5
256 HB H1 0.00430 6
257 CG2 CT -0.24380 7
258 HG21 HC 0.06420 8
259 HG22 HC 0.06420 9
260 HG23 HC 0.06420 10
261 OG1 OH -0.67610 11
262 HG1 HO 0.41020 12
263 C C 0.59730 13
264 O O -0.56790 14
265 [ bonds ]
266 N H
267 N CA
268 CA HA
269 CA CB
270 CA C
271 CB HB
272 CB CG2
273 CB OG1
274 CG2 HG21
275 CG2 HG22
276 CG2 HG23
277 OG1 HG1
278 C O
279 -C N
280 [ impropers ]
281 -C CA N H
282 CA +N C O
284 [ LEU ]
285 [ atoms ]
286 N N -0.41570 1
287 H H 0.27190 2
288 CA CT -0.05180 3
289 HA H1 0.09220 4
290 CB CT -0.11020 5
291 HB1 HC 0.04570 6
292 HB2 HC 0.04570 7
293 CG CT 0.35310 8
294 HG HC -0.03610 9
295 CD1 CT -0.41210 10
296 HD11 HC 0.10000 11
297 HD12 HC 0.10000 12
298 HD13 HC 0.10000 13
299 CD2 CT -0.41210 14
300 HD21 HC 0.10000 15
301 HD22 HC 0.10000 16
302 HD23 HC 0.10000 17
303 C C 0.59730 18
304 O O -0.56790 19
305 [ bonds ]
306 N H
307 N CA
308 CA HA
309 CA CB
310 CA C
311 CB HB1
312 CB HB2
313 CB CG
314 CG HG
315 CG CD1
316 CG CD2
317 CD1 HD11
318 CD1 HD12
319 CD1 HD13
320 CD2 HD21
321 CD2 HD22
322 CD2 HD23
323 C O
324 -C N
325 [ impropers ]
326 -C CA N H
327 CA +N C O
329 [ ILE ]
330 [ atoms ]
331 N N -0.41570 1
332 H H 0.27190 2
333 CA CT -0.05970 3
334 HA H1 0.08690 4
335 CB CT 0.13030 5
336 HB HC 0.01870 6
337 CG2 CT -0.32040 7
338 HG21 HC 0.08820 8
339 HG22 HC 0.08820 9
340 HG23 HC 0.08820 10
341 CG1 CT -0.04300 11
342 HG11 HC 0.02360 12
343 HG12 HC 0.02360 13
344 CD CT -0.06600 14
345 HD1 HC 0.01860 15
346 HD2 HC 0.01860 16
347 HD3 HC 0.01860 17
348 C C 0.59730 18
349 O O -0.56790 19
350 [ bonds ]
351 N H
352 N CA
353 CA HA
354 CA CB
355 CA C
356 CB HB
357 CB CG2
358 CB CG1
359 CG2 HG21
360 CG2 HG22
361 CG2 HG23
362 CG1 HG11
363 CG1 HG12
364 CG1 CD
365 CD HD1
366 CD HD2
367 CD HD3
368 C O
369 -C N
370 [ impropers ]
371 -C CA N H
372 CA +N C O
374 [ VAL ]
375 [ atoms ]
376 N N -0.41570 1
377 H H 0.27190 2
378 CA CT -0.08750 3
379 HA H1 0.09690 4
380 CB CT 0.29850 5
381 HB HC -0.02970 6
382 CG1 CT -0.31920 7
383 HG11 HC 0.07910 8
384 HG12 HC 0.07910 9
385 HG13 HC 0.07910 10
386 CG2 CT -0.31920 11
387 HG21 HC 0.07910 12
388 HG22 HC 0.07910 13
389 HG23 HC 0.07910 14
390 C C 0.59730 15
391 O O -0.56790 16
392 [ bonds ]
393 N H
394 N CA
395 CA HA
396 CA CB
397 CA C
398 CB HB
399 CB CG1
400 CB CG2
401 CG1 HG11
402 CG1 HG12
403 CG1 HG13
404 CG2 HG21
405 CG2 HG22
406 CG2 HG23
407 C O
408 -C N
409 [ impropers ]
410 -C CA N H
411 CA +N C O
413 [ ASN ]
414 [ atoms ]
415 N N -0.41570 1
416 H H 0.27190 2
417 CA CT 0.01430 3
418 HA H1 0.10480 4
419 CB CT -0.20410 5
420 HB1 HC 0.07970 6
421 HB2 HC 0.07970 7
422 CG C 0.71300 8
423 OD1 O -0.59310 9
424 ND2 N -0.91910 10
425 HD21 H 0.41960 11
426 HD22 H 0.41960 12
427 C C 0.59730 13
428 O O -0.56790 14
429 [ bonds ]
430 N H
431 N CA
432 CA HA
433 CA CB
434 CA C
435 CB HB1
436 CB HB2
437 CB CG
438 CG OD1
439 CG ND2
440 ND2 HD21
441 ND2 HD22
442 C O
443 -C N
444 [ impropers ]
445 -C CA N H
446 CA +N C O
447 CB ND2 CG OD1
448 CG HD21 ND2 HD22
450 [ GLN ]
451 [ atoms ]
452 N N -0.41570 1
453 H H 0.27190 2
454 CA CT -0.00310 3
455 HA H1 0.08500 4
456 CB CT -0.00360 5
457 HB1 HC 0.01710 6
458 HB2 HC 0.01710 7
459 CG CT -0.06450 8
460 HG1 HC 0.03520 9
461 HG2 HC 0.03520 10
462 CD C 0.69510 11
463 OE1 O -0.60860 12
464 NE2 N -0.94070 13
465 HE21 H 0.42510 14
466 HE22 H 0.42510 15
467 C C 0.59730 16
468 O O -0.56790 17
469 [ bonds ]
470 N H
471 N CA
472 CA HA
473 CA CB
474 CA C
475 CB HB1
476 CB HB2
477 CB CG
478 CG HG1
479 CG HG2
480 CG CD
481 CD OE1
482 CD NE2
483 NE2 HE21
484 NE2 HE22
485 C O
486 -C N
487 [ impropers ]
488 -C CA N H
489 CA +N C O
490 CG NE2 CD OE1
491 CD HE21 NE2 HE22
493 [ ARG ]
494 [ atoms ]
495 N N -0.34790 1
496 H H 0.27470 2
497 CA CT -0.26370 3
498 HA H1 0.15600 4
499 CB CT -0.00070 5
500 HB1 HC 0.03270 6
501 HB2 HC 0.03270 7
502 CG CT 0.03900 8
503 HG1 HC 0.02850 9
504 HG2 HC 0.02850 10
505 CD CT 0.04860 11
506 HD1 H1 0.06870 12
507 HD2 H1 0.06870 13
508 NE N2 -0.52950 14
509 HE H 0.34560 15
510 CZ CA 0.80760 16
511 NH1 N2 -0.86270 17
512 HH11 H 0.44780 18
513 HH12 H 0.44780 19
514 NH2 N2 -0.86270 20
515 HH21 H 0.44780 21
516 HH22 H 0.44780 22
517 C C 0.73410 23
518 O O -0.58940 24
519 [ bonds ]
520 N H
521 N CA
522 CA HA
523 CA CB
524 CA C
525 CB HB1
526 CB HB2
527 CB CG
528 CG HG1
529 CG HG2
530 CG CD
531 CD HD1
532 CD HD2
533 CD NE
534 NE HE
535 NE CZ
536 CZ NH1
537 CZ NH2
538 NH1 HH11
539 NH1 HH12
540 NH2 HH21
541 NH2 HH22
542 C O
543 -C N
544 [ impropers ]
545 -C CA N H
546 CA +N C O
547 NE NH1 CZ NH2
548 CD CZ NE HE
549 CZ HH11 NH1 HH12
550 CZ HH21 NH2 HH22
552 [ HID ]
553 [ atoms ]
554 N N -0.41570 1
555 H H 0.27190 2
556 CA CT 0.01880 3
557 HA H1 0.08810 4
558 CB CT -0.04620 5
559 HB1 HC 0.04020 6
560 HB2 HC 0.04020 7
561 CG CC -0.02660 8
562 ND1 NA -0.38110 9
563 HD1 H 0.36490 10
564 CE1 CR 0.20570 11
565 HE1 H5 0.13920 12
566 NE2 NB -0.57270 13
567 CD2 CV 0.12920 14
568 HD2 H4 0.11470 15
569 C C 0.59730 16
570 O O -0.56790 17
571 [ bonds ]
572 N H
573 N CA
574 CA HA
575 CA CB
576 CA C
577 CB HB1
578 CB HB2
579 CB CG
580 CG ND1
581 CG CD2
582 ND1 HD1
583 ND1 CE1
584 CE1 HE1
585 CE1 NE2
586 NE2 CD2
587 CD2 HD2
588 C O
589 -C N
590 [ impropers ]
591 -C CA N H
592 CA +N C O
593 CG CE1 ND1 HD1
594 CG NE2 CD2 HD2
595 ND1 NE2 CE1 HE1
596 ND1 CD2 CG CB
598 [ HIE ]
599 [ atoms ]
600 N N -0.41570 1
601 H H 0.27190 2
602 CA CT -0.05810 3
603 HA H1 0.13600 4
604 CB CT -0.00740 5
605 HB1 HC 0.03670 6
606 HB2 HC 0.03670 7
607 CG CC 0.18680 8
608 ND1 NB -0.54320 9
609 CE1 CR 0.16350 10
610 HE1 H5 0.14350 11
611 NE2 NA -0.27950 12
612 HE2 H 0.33390 13
613 CD2 CW -0.22070 14
614 HD2 H4 0.18620 15
615 C C 0.59730 16
616 O O -0.56790 17
617 [ bonds ]
618 N H
619 N CA
620 CA HA
621 CA CB
622 CA C
623 CB HB2
624 CB HB1
625 CB CG
626 CG ND1
627 CG CD2
628 ND1 CE1
629 CE1 HE1
630 CE1 NE2
631 NE2 HE2
632 NE2 CD2
633 CD2 HD2
634 C O
635 -C N
636 [ impropers ]
637 -C CA N H
638 CA +N C O
639 CE1 CD2 NE2 HE2
640 CG NE2 CD2 HD2
641 ND1 NE2 CE1 HE1
642 ND1 CD2 CG CB
644 [ HIP ]
645 [ atoms ]
646 N N -0.34790 1
647 H H 0.27470 2
648 CA CT -0.13540 3
649 HA H1 0.12120 4
650 CB CT -0.04140 5
651 HB1 HC 0.08100 6
652 HB2 HC 0.08100 7
653 CG CC -0.00120 8
654 ND1 NA -0.15130 9
655 HD1 H 0.38660 10
656 CE1 CR -0.01700 11
657 HE1 H5 0.26810 12
658 NE2 NA -0.17180 13
659 HE2 H 0.39110 14
660 CD2 CW -0.11410 15
661 HD2 H4 0.23170 16
662 C C 0.73410 17
663 O O -0.58940 18
664 [ bonds ]
665 N H
666 N CA
667 CA HA
668 CA CB
669 CA C
670 CB HB1
671 CB HB2
672 CB CG
673 CG ND1
674 CG CD2
675 ND1 HD1
676 ND1 CE1
677 CE1 HE1
678 CE1 NE2
679 NE2 HE2
680 NE2 CD2
681 CD2 HD2
682 C O
683 -C N
684 [ impropers ]
685 -C CA N H
686 CA +N C O
687 CG CE1 ND1 HD1
688 CE1 CD2 NE2 HE2
689 CG NE2 CD2 HD2
690 ND1 NE2 CE1 HE1
691 ND1 CD2 CG CB
693 [ TRP ]
694 [ atoms ]
695 N N -0.41570 1
696 H H 0.27190 2
697 CA CT -0.02750 3
698 HA H1 0.11230 4
699 CB CT -0.00500 5
700 HB1 HC 0.03390 6
701 HB2 HC 0.03390 7
702 CG C* -0.14150 8
703 CD1 CW -0.16380 9
704 HD1 H4 0.20620 10
705 NE1 NA -0.34180 11
706 HE1 H 0.34120 12
707 CE2 CN 0.13800 13
708 CZ2 CA -0.26010 14
709 HZ2 HA 0.15720 15
710 CH2 CA -0.11340 16
711 HH2 HA 0.14170 17
712 CZ3 CA -0.19720 18
713 HZ3 HA 0.14470 19
714 CE3 CA -0.23870 20
715 HE3 HA 0.17000 21
716 CD2 CB 0.12430 22
717 C C 0.59730 23
718 O O -0.56790 24
719 [ bonds ]
720 N H
721 N CA
722 CA HA
723 CA CB
724 CA C
725 CB HB1
726 CB HB2
727 CB CG
728 CG CD1
729 CG CD2
730 CD1 HD1
731 CD1 NE1
732 NE1 HE1
733 NE1 CE2
734 CE2 CZ2
735 CE2 CD2
736 CZ2 HZ2
737 CZ2 CH2
738 CH2 HH2
739 CH2 CZ3
740 CZ3 HZ3
741 CZ3 CE3
742 CE3 HE3
743 CE3 CD2
744 C O
745 -C N
746 [ impropers ]
747 -C CA N H
748 CA +N C O
749 CD1 CE2 NE1 HE1
750 CE2 CH2 CZ2 HZ2
751 CZ2 CZ3 CH2 HH2
752 CH2 CE3 CZ3 HZ3
753 CZ3 CD2 CE3 HE3
754 CG NE1 CD1 HD1
755 CD1 CG CB CD2
757 [ PHE ]
758 [ atoms ]
759 N N -0.41570 1
760 H H 0.27190 2
761 CA CT -0.00240 3
762 HA H1 0.09780 4
763 CB CT -0.03430 5
764 HB1 HC 0.02950 6
765 HB2 HC 0.02950 7
766 CG CA 0.01180 8
767 CD1 CA -0.12560 9
768 HD1 HA 0.13300 10
769 CE1 CA -0.17040 11
770 HE1 HA 0.14300 12
771 CZ CA -0.10720 13
772 HZ HA 0.12970 14
773 CE2 CA -0.17040 15
774 HE2 HA 0.14300 16
775 CD2 CA -0.12560 17
776 HD2 HA 0.13300 18
777 C C 0.59730 19
778 O O -0.56790 20
779 [ bonds ]
780 N H
781 N CA
782 CA HA
783 CA CB
784 CA C
785 CB HB1
786 CB HB2
787 CB CG
788 CG CD1
789 CG CD2
790 CD1 HD1
791 CD1 CE1
792 CE1 HE1
793 CE1 CZ
794 CZ HZ
795 CZ CE2
796 CE2 HE2
797 CE2 CD2
798 CD2 HD2
799 C O
800 -C N
801 [ impropers ]
802 -C CA N H
803 CA +N C O
804 CG CE2 CD2 HD2
805 CZ CD2 CE2 HE2
806 CE1 CE2 CZ HZ
807 CD1 CZ CE1 HE1
808 CG CE1 CD1 HD1
809 CD1 CD2 CG CB
811 [ TYR ]
812 [ atoms ]
813 N N -0.41570 1
814 H H 0.27190 2
815 CA CT -0.00140 3
816 HA H1 0.08760 4
817 CB CT -0.01520 5
818 HB1 HC 0.02950 6
819 HB2 HC 0.02950 7
820 CG CA -0.00110 8
821 CD1 CA -0.19060 9
822 HD1 HA 0.16990 10
823 CE1 CA -0.23410 11
824 HE1 HA 0.16560 12
825 CZ C 0.32260 13
826 OH OH -0.55790 14
827 HH HO 0.39920 15
828 CE2 CA -0.23410 16
829 HE2 HA 0.16560 17
830 CD2 CA -0.19060 18
831 HD2 HA 0.16990 19
832 C C 0.59730 20
833 O O -0.56790 21
834 [ bonds ]
835 N H
836 N CA
837 CA HA
838 CA CB
839 CA C
840 CB HB1
841 CB HB2
842 CB CG
843 CG CD1
844 CG CD2
845 CD1 HD1
846 CD1 CE1
847 CE1 HE1
848 CE1 CZ
849 CZ OH
850 CZ CE2
851 OH HH
852 CE2 HE2
853 CE2 CD2
854 CD2 HD2
855 C O
856 -C N
857 [ impropers ]
858 -C CA N H
859 CA +N C O
860 CG CE2 CD2 HD2
861 CZ CD2 CE2 HE2
862 CD1 CZ CE1 HE1
863 CG CE1 CD1 HD1
864 CD1 CD2 CG CB
865 CE1 CE2 CZ OH
867 [ GLU ]
868 [ atoms ]
869 N N -0.51630 1
870 H H 0.29360 2
871 CA CT 0.03970 3
872 HA H1 0.11050 4
873 CB CT 0.05600 5
874 HB1 HC -0.01730 6
875 HB2 HC -0.01730 7
876 CG CT 0.01360 8
877 HG1 HC -0.04250 9
878 HG2 HC -0.04250 10
879 CD C 0.80540 11
880 OE1 O2 -0.81880 12
881 OE2 O2 -0.81880 13
882 C C 0.53660 14
883 O O -0.58190 15
884 [ bonds ]
885 N H
886 N CA
887 CA HA
888 CA CB
889 CA C
890 CB HB1
891 CB HB2
892 CB CG
893 CG HG1
894 CG HG2
895 CG CD
896 CD OE1
897 CD OE2
898 C O
899 -C N
900 [ impropers ]
901 -C CA N H
902 CA +N C O
903 CG OE1 CD OE2
905 [ ASP ]
906 [ atoms ]
907 N N -0.51630 1
908 H H 0.29360 2
909 CA CT 0.03810 3
910 HA H1 0.08800 4
911 CB CT -0.03030 5
912 HB1 HC -0.01220 6
913 HB2 HC -0.01220 7
914 CG C 0.79940 8
915 OD1 O2 -0.80140 9
916 OD2 O2 -0.80140 10
917 C C 0.53660 11
918 O O -0.58190 12
919 [ bonds ]
920 N H
921 N CA
922 CA HA
923 CA CB
924 CA C
925 CB HB1
926 CB HB2
927 CB CG
928 CG OD1
929 CG OD2
930 C O
931 -C N
932 [ impropers ]
933 -C CA N H
934 CA +N C O
935 CB OD1 CG OD2
937 [ LYS ]
938 [ atoms ]
939 N N -0.34790 1
940 H H 0.27470 2
941 CA CT -0.24000 3
942 HA H1 0.14260 4
943 CB CT -0.00940 5
944 HB1 HC 0.03620 6
945 HB2 HC 0.03620 7
946 CG CT 0.01870 8
947 HG1 HC 0.01030 9
948 HG2 HC 0.01030 10
949 CD CT -0.04790 11
950 HD1 HC 0.06210 12
951 HD2 HC 0.06210 13
952 CE CT -0.01430 14
953 HE1 HP 0.11350 15
954 HE2 HP 0.11350 16
955 NZ N3 -0.38540 17
956 HZ1 H 0.34000 18
957 HZ2 H 0.34000 19
958 HZ3 H 0.34000 20
959 C C 0.73410 21
960 O O -0.58940 22
961 [ bonds ]
962 N H
963 N CA
964 CA HA
965 CA CB
966 CA C
967 CB HB1
968 CB HB2
969 CB CG
970 CG HG1
971 CG HG2
972 CG CD
973 CD HD1
974 CD HD2
975 CD CE
976 CE HE1
977 CE HE2
978 CE NZ
979 NZ HZ1
980 NZ HZ2
981 NZ HZ3
982 C O
983 -C N
984 [ impropers ]
985 -C CA N H
986 CA +N C O
988 [ ORN ] ; charges taken from amber99.prm of tinker 4.0
989 [ atoms ]
990 N N -0.34790 1
991 H H 0.27470 2
992 CA CT -0.24000 3
993 HA H1 0.14260 4
994 CB CT 0.00990 5
995 HB1 HC 0.03620 6
996 HB2 HC 0.03620 7
997 CG CT -0.02790 8
998 HG1 HC 0.06210 9
999 HG2 HC 0.06210 10
1000 CD CT -0.01430 11
1001 HD1 HP 0.11350 12
1002 HD2 HP 0.11350 13
1003 NE N3 -0.38540 14
1004 HE1 H 0.34000 15
1005 HE2 H 0.34000 16
1006 HE3 H 0.34000 17
1007 C C 0.73410 18
1008 O O -0.58940 19
1009 [ bonds ]
1010 N H
1011 N CA
1012 CA HA
1013 CA CB
1014 CA C
1015 CB HB1
1016 CB HB2
1017 CB CG
1018 CG HG1
1019 CG HG2
1020 CG CD
1021 CD HD1
1022 CD HD2
1023 CD NE
1024 NE HE1
1025 NE HE2
1026 NE HE3
1027 C O
1028 -C N
1029 [ impropers ]
1030 -C CA N H
1031 CA +N C O
1033 [ DAB ] ; sidechain charges fit to maintain heavy atom charge group trend LYS -> ORN -> DAB
1034 [ atoms ]
1035 N N -0.34790 1
1036 H H 0.27470 2
1037 CA CT -0.24000 3
1038 HA H1 0.14260 4
1039 CB CT 0.02920 5
1040 HB1 HC 0.07470 6
1041 HB2 HC 0.07470 7
1042 CG CT -0.01430 8
1043 HG1 HP 0.11350 9
1044 HG2 HP 0.11350 10
1045 ND N3 -0.38540 11
1046 HD1 H 0.34000 12
1047 HD2 H 0.34000 13
1048 HD3 H 0.34000 14
1049 C C 0.73410 15
1050 O O -0.58940 16
1051 [ bonds ]
1052 N H
1053 N CA
1054 CA HA
1055 CA CB
1056 CA C
1057 CB HB1
1058 CB HB2
1059 CB CG
1060 CG HG1
1061 CG HG2
1062 CG ND
1063 ND HD1
1064 ND HD2
1065 ND HD3
1066 C O
1067 -C N
1068 [ impropers ]
1069 -C CA N H
1070 CA +N C O
1072 [ LYN ]
1073 [ atoms ]
1074 N N -0.41570 1
1075 H H 0.27190 2
1076 CA CT -0.07206 3
1077 HA H1 0.09940 4
1078 CB CT -0.04845 5
1079 HB1 HC 0.03400 6
1080 HB2 HC 0.03400 7
1081 CG CT 0.06612 8
1082 HG1 HC 0.01041 9
1083 HG2 HC 0.01041 10
1084 CD CT -0.03768 11
1085 HD1 HC 0.01155 12
1086 HD2 HC 0.01155 13
1087 CE CT 0.32604 14
1088 HE1 HP -0.03358 15
1089 HE2 HP -0.03358 16
1090 NZ N3 -1.03581 17
1091 HZ1 H 0.38604 18
1092 HZ2 H 0.38604 19
1093 C C 0.59730 20
1094 O O -0.56790 21
1095 [ bonds ]
1096 N H
1097 N CA
1098 CA HA
1099 CA CB
1100 CA C
1101 CB HB1
1102 CB HB2
1103 CB CG
1104 CG HG1
1105 CG HG2
1106 CG CD
1107 CD HD1
1108 CD HD2
1109 CD CE
1110 CE HE1
1111 CE HE2
1112 CE NZ
1113 NZ HZ1
1114 NZ HZ2
1115 C O
1116 -C N
1117 [ impropers ]
1118 -C CA N H
1119 CA +N C O
1121 [ PRO ]
1122 [ atoms ]
1123 N N -0.25480 1
1124 CD CT 0.01920 2
1125 HD1 H1 0.03910 3
1126 HD2 H1 0.03910 4
1127 CG CT 0.01890 5
1128 HG1 HC 0.02130 6
1129 HG2 HC 0.02130 7
1130 CB CT -0.00700 8
1131 HB1 HC 0.02530 9
1132 HB2 HC 0.02530 10
1133 CA CT -0.02660 11
1134 HA H1 0.06410 12
1135 C C 0.58960 13
1136 O O -0.57480 14
1137 [ bonds ]
1138 N CD
1139 N CA
1140 CD HD1
1141 CD HD2
1142 CD CG
1143 CG HG1
1144 CG HG2
1145 CG CB
1146 CB HB1
1147 CB HB2
1148 CB CA
1149 CA HA
1150 CA C
1151 C O
1152 -C N
1153 [ impropers ]
1154 CA +N C O
1155 -C CD N CA
1157 [ HYP ] ; S D Mooney, P A Kollman & T E Klein (2002), Biopolymers 64, 63.
1158 [ atoms ]
1159 N N -0.25480 1
1160 CD2 CT 0.05950 2
1161 HD21 H1 0.07000 3
1162 HD22 H1 0.07000 4
1163 CG CT 0.04000 5
1164 HG H1 0.04160 6
1165 OD1 OH -0.61340 7
1166 HD1 HO 0.38510 8
1167 CB CT 0.02030 9
1168 HB1 HC 0.04260 10
1169 HB2 HC 0.04260 11
1170 CA CT 0.00470 12
1171 HA H1 0.07700 13
1172 C C 0.58960 14
1173 O O -0.57480 15
1174 [ bonds ]
1175 N CD2
1176 N CA
1177 CD2 HD21
1178 CD2 HD22
1179 CD2 CG
1180 CG HG
1181 CG OD1
1182 CG CB
1183 OD1 HD1
1184 CB HB1
1185 CB HB2
1186 CB CA
1187 CA HA
1188 CA C
1189 C O
1190 -C N
1191 [ impropers ]
1192 CA +N C O
1193 -C CD2 N CA
1195 [ CYS ]
1196 [ atoms ]
1197 N N -0.41570 1
1198 H H 0.27190 2
1199 CA CT 0.02130 3
1200 HA H1 0.11240 4
1201 CB CT -0.12310 5
1202 HB1 H1 0.11120 6
1203 HB2 H1 0.11120 7
1204 SG SH -0.31190 8
1205 HG HS 0.19330 9
1206 C C 0.59730 10
1207 O O -0.56790 11
1208 [ bonds ]
1209 N H
1210 N CA
1211 CA HA
1212 CA CB
1213 CA C
1214 CB HB1
1215 CB HB2
1216 CB SG
1217 SG HG
1218 C O
1219 -C N
1220 [ impropers ]
1221 -C CA N H
1222 CA +N C O
1224 [ CYM ]
1225 [ atoms ]
1226 N N -0.41570 1
1227 H H 0.27190 2
1228 CA CT -0.03510 3
1229 HA H1 0.05080 4
1230 CB CT -0.24130 5
1231 HB1 H1 0.11220 6
1232 HB2 H1 0.11220 7
1233 SG SH -0.88440 8
1234 C C 0.59730 9
1235 O O -0.56790 10
1236 [ bonds ]
1237 N H
1238 N CA
1239 CA HA
1240 CA CB
1241 CA C
1242 CB HB1
1243 CB HB2
1244 CB SG
1245 C O
1246 -C N
1247 [ impropers ]
1248 -C CA N H
1249 CA +N C O
1251 [ CYX ]
1252 [ atoms ]
1253 N N -0.41570 1
1254 H H 0.27190 2
1255 CA CT 0.04290 3
1256 HA H1 0.07660 4
1257 CB CT -0.07900 5
1258 HB1 H1 0.09100 6
1259 HB2 H1 0.09100 7
1260 SG S -0.10810 8
1261 C C 0.59730 9
1262 O O -0.56790 10
1263 [ bonds ]
1264 N H
1265 N CA
1266 CA HA
1267 CA CB
1268 CA C
1269 CB HB1
1270 CB HB2
1271 CB SG
1272 C O
1273 -C N
1274 [ impropers ]
1275 -C CA N H
1276 CA +N C O
1278 [ MET ]
1279 [ atoms ]
1280 N N -0.41570 1
1281 H H 0.27190 2
1282 CA CT -0.02370 3
1283 HA H1 0.08800 4
1284 CB CT 0.03420 5
1285 HB1 HC 0.02410 6
1286 HB2 HC 0.02410 7
1287 CG CT 0.00180 8
1288 HG1 H1 0.04400 9
1289 HG2 H1 0.04400 10
1290 SD S -0.27370 11
1291 CE CT -0.05360 12
1292 HE1 H1 0.06840 13
1293 HE2 H1 0.06840 14
1294 HE3 H1 0.06840 15
1295 C C 0.59730 16
1296 O O -0.56790 17
1297 [ bonds ]
1298 N H
1299 N CA
1300 CA HA
1301 CA CB
1302 CA C
1303 CB HB1
1304 CB HB2
1305 CB CG
1306 CG HG1
1307 CG HG2
1308 CG SD
1309 SD CE
1310 CE HE1
1311 CE HE2
1312 CE HE3
1313 C O
1314 -C N
1315 [ impropers ]
1316 -C CA N H
1317 CA +N C O
1319 ; non-terminal acidic AA's
1321 [ ASH ]
1322 [ atoms ]
1323 N N -0.41570 1
1324 H H 0.27190 2
1325 CA CT 0.03410 3
1326 HA H1 0.08640 4
1327 CB CT -0.03160 5
1328 HB1 HC 0.04880 6
1329 HB2 HC 0.04880 7
1330 CG C 0.64620 8
1331 OD1 O -0.55540 9
1332 OD2 OH -0.63760 10
1333 HD2 HO 0.47470 11
1334 C C 0.59730 12
1335 O O -0.56790 13
1336 [ bonds ]
1337 N H
1338 N CA
1339 CA HA
1340 CA CB
1341 CA C
1342 CB HB1
1343 CB HB2
1344 CB CG
1345 CG OD1
1346 CG OD2
1347 OD2 HD2
1348 C O
1349 -C N
1350 [ impropers ]
1351 -C CA N H
1352 CA +N C O
1353 CB OD1 CG OD2
1355 [ GLH ]
1356 [ atoms ]
1357 N N -0.41570 1
1358 H H 0.27190 2
1359 CA CT 0.01450 3
1360 HA H1 0.07790 4
1361 CB CT -0.00710 5
1362 HB1 HC 0.02560 6
1363 HB2 HC 0.02560 7
1364 CG CT -0.01740 8
1365 HG1 HC 0.04300 9
1366 HG2 HC 0.04300 10
1367 CD C 0.68010 11
1368 OE1 O -0.58380 12
1369 OE2 OH -0.65110 13
1370 HE2 HO 0.46410 14
1371 C C 0.59730 15
1372 O O -0.56790 16
1373 [ bonds ]
1374 N H
1375 N CA
1376 CA HA
1377 CA CB
1378 CA C
1379 CB HB1
1380 CB HB2
1381 CB CG
1382 CG HG1
1383 CG HG2
1384 CG CD
1385 CD OE1
1386 CD OE2
1387 OE2 HE2
1388 C O
1389 -C N
1390 [ impropers ]
1391 -C CA N H
1392 CA +N C O
1393 CG OE1 CD OE2
1395 ; C-terminal AA's
1397 [ CALA ]
1398 [ atoms ]
1399 N N -0.38210 1
1400 H H 0.26810 2
1401 CA CT -0.17470 3
1402 HA H1 0.10670 4
1403 CB CT -0.20930 5
1404 HB1 HC 0.07640 6
1405 HB2 HC 0.07640 7
1406 HB3 HC 0.07640 8
1407 C C 0.77310 9
1408 OC1 O2 -0.80550 10
1409 OC2 O2 -0.80550 11
1410 [ bonds ]
1411 N H
1412 N CA
1413 CA HA
1414 CA CB
1415 CA C
1416 CB HB1
1417 CB HB2
1418 CB HB3
1419 C OC1
1420 C OC2
1421 -C N
1422 [ impropers ]
1423 -C CA N H
1424 CA OC1 C OC2
1426 [ CGLY ]
1427 [ atoms ]
1428 N N -0.38210 1
1429 H H 0.26810 2
1430 CA CT -0.24930 3
1431 HA1 H1 0.10560 4
1432 HA2 H1 0.10560 5
1433 C C 0.72310 6
1434 OC1 O2 -0.78550 7
1435 OC2 O2 -0.78550 8
1436 [ bonds ]
1437 N H
1438 N CA
1439 CA HA1
1440 CA HA2
1441 CA C
1442 C OC1
1443 C OC2
1444 -C N
1445 [ impropers ]
1446 -C CA N H
1447 CA OC1 C OC2
1449 [ CSER ]
1450 [ atoms ]
1451 N N -0.38210 1
1452 H H 0.26810 2
1453 CA CT -0.27220 3
1454 HA H1 0.13040 4
1455 CB CT 0.11230 5
1456 HB1 H1 0.08130 6
1457 HB2 H1 0.08130 7
1458 OG OH -0.65140 8
1459 HG HO 0.44740 9
1460 C C 0.81130 10
1461 OC1 O2 -0.81320 11
1462 OC2 O2 -0.81320 12
1463 [ bonds ]
1464 N H
1465 N CA
1466 CA HA
1467 CA CB
1468 CA C
1469 CB HB1
1470 CB HB2
1471 CB OG
1472 OG HG
1473 C OC1
1474 C OC2
1475 -C N
1476 [ impropers ]
1477 -C CA N H
1478 CA OC1 C OC2
1480 [ CTHR ]
1481 [ atoms ]
1482 N N -0.38210 1
1483 H H 0.26810 2
1484 CA CT -0.24200 3
1485 HA H1 0.12070 4
1486 CB CT 0.30250 5
1487 HB H1 0.00780 6
1488 CG2 CT -0.18530 7
1489 HG21 HC 0.05860 8
1490 HG22 HC 0.05860 9
1491 HG23 HC 0.05860 10
1492 OG1 OH -0.64960 11
1493 HG1 HO 0.41190 12
1494 C C 0.78100 13
1495 OC1 O2 -0.80440 14
1496 OC2 O2 -0.80440 15
1497 [ bonds ]
1498 N H
1499 N CA
1500 CA HA
1501 CA CB
1502 CA C
1503 CB HB
1504 CB CG2
1505 CB OG1
1506 CG2 HG21
1507 CG2 HG22
1508 CG2 HG23
1509 OG1 HG1
1510 C OC1
1511 C OC2
1512 -C N
1513 [ impropers ]
1514 -C CA N H
1515 CA OC1 C OC2
1517 [ CLEU ]
1518 [ atoms ]
1519 N N -0.38210 1
1520 H H 0.26810 2
1521 CA CT -0.28470 3
1522 HA H1 0.13460 4
1523 CB CT -0.24690 5
1524 HB1 HC 0.09740 6
1525 HB2 HC 0.09740 7
1526 CG CT 0.37060 8
1527 HG HC -0.03740 9
1528 CD1 CT -0.41630 10
1529 HD11 HC 0.10380 11
1530 HD12 HC 0.10380 12
1531 HD13 HC 0.10380 13
1532 CD2 CT -0.41630 14
1533 HD21 HC 0.10380 15
1534 HD22 HC 0.10380 16
1535 HD23 HC 0.10380 17
1536 C C 0.83260 18
1537 OC1 O2 -0.81990 19
1538 OC2 O2 -0.81990 20
1539 [ bonds ]
1540 N H
1541 N CA
1542 CA HA
1543 CA CB
1544 CA C
1545 CB HB1
1546 CB HB2
1547 CB CG
1548 CG HG
1549 CG CD1
1550 CG CD2
1551 CD1 HD11
1552 CD1 HD12
1553 CD1 HD13
1554 CD2 HD21
1555 CD2 HD22
1556 CD2 HD23
1557 C OC1
1558 C OC2
1559 -C N
1560 [ impropers ]
1561 -C CA N H
1562 CA OC1 C OC2
1564 [ CILE ]
1565 [ atoms ]
1566 N N -0.38210 1
1567 H H 0.26810 2
1568 CA CT -0.31000 3
1569 HA H1 0.13750 4
1570 CB CT 0.03630 5
1571 HB HC 0.07660 6
1572 CG2 CT -0.34980 7
1573 HG21 HC 0.10210 8
1574 HG22 HC 0.10210 9
1575 HG23 HC 0.10210 10
1576 CG1 CT -0.03230 11
1577 HG11 HC 0.03210 12
1578 HG12 HC 0.03210 13
1579 CD CT -0.06990 14
1580 HD1 HC 0.01960 15
1581 HD2 HC 0.01960 16
1582 HD3 HC 0.01960 17
1583 C C 0.83430 18
1584 OC1 O2 -0.81900 19
1585 OC2 O2 -0.81900 20
1586 [ bonds ]
1587 N H
1588 N CA
1589 CA HA
1590 CA CB
1591 CA C
1592 CB HB
1593 CB CG2
1594 CB CG1
1595 CG2 HG21
1596 CG2 HG22
1597 CG2 HG23
1598 CG1 HG11
1599 CG1 HG12
1600 CG1 CD
1601 CD HD1
1602 CD HD2
1603 CD HD3
1604 C OC1
1605 C OC2
1606 -C N
1607 [ impropers ]
1608 -C CA N H
1609 CA OC1 C OC2
1611 [ CVAL ]
1612 [ atoms ]
1613 N N -0.38210 1
1614 H H 0.26810 2
1615 CA CT -0.34380 3
1616 HA H1 0.14380 4
1617 CB CT 0.19400 5
1618 HB HC 0.03080 6
1619 CG1 CT -0.30640 7
1620 HG11 HC 0.08360 8
1621 HG12 HC 0.08360 9
1622 HG13 HC 0.08360 10
1623 CG2 CT -0.30640 11
1624 HG21 HC 0.08360 12
1625 HG22 HC 0.08360 13
1626 HG23 HC 0.08360 14
1627 C C 0.83500 15
1628 OC1 O2 -0.81730 16
1629 OC2 O2 -0.81730 17
1630 [ bonds ]
1631 N H
1632 N CA
1633 CA HA
1634 CA CB
1635 CA C
1636 CB HB
1637 CB CG1
1638 CB CG2
1639 CG1 HG11
1640 CG1 HG12
1641 CG1 HG13
1642 CG2 HG21
1643 CG2 HG22
1644 CG2 HG23
1645 C OC1
1646 C OC2
1647 -C N
1648 [ impropers ]
1649 -C CA N H
1650 CA OC1 C OC2
1652 [ CASN ]
1653 [ atoms ]
1654 N N -0.38210 1
1655 H H 0.26810 2
1656 CA CT -0.20800 3
1657 HA H1 0.13580 4
1658 CB CT -0.22990 5
1659 HB1 HC 0.10230 6
1660 HB2 HC 0.10230 7
1661 CG C 0.71530 8
1662 OD1 O -0.60100 9
1663 ND2 N -0.90840 10
1664 HD21 H 0.41500 11
1665 HD22 H 0.41500 12
1666 C C 0.80500 13
1667 OC1 O2 -0.81470 14
1668 OC2 O2 -0.81470 15
1669 [ bonds ]
1670 N H
1671 N CA
1672 CA HA
1673 CA CB
1674 CA C
1675 CB HB1
1676 CB HB2
1677 CB CG
1678 CG OD1
1679 CG ND2
1680 ND2 HD21
1681 ND2 HD22
1682 C OC1
1683 C OC2
1684 -C N
1685 [ impropers ]
1686 -C CA N H
1687 CA OC1 C OC2
1688 CB ND2 CG OD1
1689 CG HD21 ND2 HD22
1691 [ CGLN ]
1692 [ atoms ]
1693 N N -0.38210 1
1694 H H 0.26810 2
1695 CA CT -0.22480 3
1696 HA H1 0.12320 4
1697 CB CT -0.06640 5
1698 HB1 HC 0.04520 6
1699 HB2 HC 0.04520 7
1700 CG CT -0.02100 8
1701 HG1 HC 0.02030 9
1702 HG2 HC 0.02030 10
1703 CD C 0.70930 11
1704 OE1 O -0.60980 12
1705 NE2 N -0.95740 13
1706 HE21 H 0.43040 14
1707 HE22 H 0.43040 15
1708 C C 0.77750 16
1709 OC1 O2 -0.80420 17
1710 OC2 O2 -0.80420 18
1711 [ bonds ]
1712 N H
1713 N CA
1714 CA HA
1715 CA CB
1716 CA C
1717 CB HB1
1718 CB HB2
1719 CB CG
1720 CG HG1
1721 CG HG2
1722 CG CD
1723 CD OE1
1724 CD NE2
1725 NE2 HE21
1726 NE2 HE22
1727 C OC1
1728 C OC2
1729 -C N
1730 [ impropers ]
1731 -C CA N H
1732 CA OC1 C OC2
1733 CG NE2 CD OE1
1734 CD HE21 NE2 HE22
1736 [ CARG ]
1737 [ atoms ]
1738 N N -0.34810 1
1739 H H 0.27640 2
1740 CA CT -0.30680 3
1741 HA H1 0.14470 4
1742 CB CT -0.03740 5
1743 HB1 HC 0.03710 6
1744 HB2 HC 0.03710 7
1745 CG CT 0.07440 8
1746 HG1 HC 0.01850 9
1747 HG2 HC 0.01850 10
1748 CD CT 0.11140 11
1749 HD1 H1 0.04680 12
1750 HD2 H1 0.04680 13
1751 NE N2 -0.55640 14
1752 HE H 0.34790 15
1753 CZ CA 0.83680 16
1754 NH1 N2 -0.87370 17
1755 HH11 H 0.44930 18
1756 HH12 H 0.44930 19
1757 NH2 N2 -0.87370 20
1758 HH21 H 0.44930 21
1759 HH22 H 0.44930 22
1760 C C 0.85570 23
1761 OC1 O2 -0.82660 24
1762 OC2 O2 -0.82660 25
1763 [ bonds ]
1764 N H
1765 N CA
1766 CA HA
1767 CA CB
1768 CA C
1769 CB HB1
1770 CB HB2
1771 CB CG
1772 CG HG1
1773 CG HG2
1774 CG CD
1775 CD HD1
1776 CD HD2
1777 CD NE
1778 NE HE
1779 NE CZ
1780 CZ NH1
1781 CZ NH2
1782 NH1 HH11
1783 NH1 HH12
1784 NH2 HH21
1785 NH2 HH22
1786 C OC1
1787 C OC2
1788 -C N
1789 [ impropers ]
1790 -C CA N H
1791 CA OC1 C OC2
1792 NE NH1 CZ NH2
1793 CD CZ NE HE
1794 CZ HH11 NH1 HH12
1795 CZ HH21 NH2 HH22
1797 [ CHID ]
1798 [ atoms ]
1799 N N -0.38210 1
1800 H H 0.26810 2
1801 CA CT -0.17390 3
1802 HA H1 0.11000 4
1803 CB CT -0.10460 5
1804 HB1 HC 0.05650 6
1805 HB2 HC 0.05650 7
1806 CG CC 0.02930 8
1807 ND1 NA -0.38920 9
1808 HD1 H 0.37550 10
1809 CE1 CR 0.19250 11
1810 HE1 H5 0.14180 12
1811 NE2 NB -0.56290 13
1812 CD2 CV 0.10010 14
1813 HD2 H4 0.12410 15
1814 C C 0.76150 16
1815 OC1 O2 -0.80160 17
1816 OC2 O2 -0.80160 18
1817 [ bonds ]
1818 N H
1819 N CA
1820 CA HA
1821 CA CB
1822 CA C
1823 CB HB1
1824 CB HB2
1825 CB CG
1826 CG ND1
1827 CG CD2
1828 ND1 HD1
1829 ND1 CE1
1830 CE1 HE1
1831 CE1 NE2
1832 NE2 CD2
1833 CD2 HD2
1834 C OC1
1835 C OC2
1836 -C N
1837 [ impropers ]
1838 -C CA N H
1839 CA OC1 C OC2
1840 CG CE1 ND1 HD1
1841 CG NE2 CD2 HD2
1842 ND1 NE2 CE1 HE1
1843 ND1 CD2 CG CB
1845 [ CHIE ]
1846 [ atoms ]
1847 N N -0.38210 1
1848 H H 0.26810 2
1849 CA CT -0.26990 3
1850 HA H1 0.16500 4
1851 CB CT -0.10680 5
1852 HB1 HC 0.06200 6
1853 HB2 HC 0.06200 7
1854 CG CC 0.27240 8
1855 ND1 NB -0.55170 9
1856 CE1 CR 0.15580 10
1857 HE1 H5 0.14480 11
1858 NE2 NA -0.26700 12
1859 HE2 H 0.33190 13
1860 CD2 CW -0.25880 14
1861 HD2 H4 0.19570 15
1862 C C 0.79160 16
1863 OC1 O2 -0.80650 17
1864 OC2 O2 -0.80650 18
1865 [ bonds ]
1866 N H
1867 N CA
1868 CA HA
1869 CA CB
1870 CA C
1871 CB HB1
1872 CB HB2
1873 CB CG
1874 CG ND1
1875 CG CD2
1876 ND1 CE1
1877 CE1 HE1
1878 CE1 NE2
1879 NE2 HE2
1880 NE2 CD2
1881 CD2 HD2
1882 C OC1
1883 C OC2
1884 -C N
1885 [ impropers ]
1886 -C CA N H
1887 CA OC1 C OC2
1888 CE1 CD2 NE2 HE2
1889 CG NE2 CD2 HD2
1890 ND1 NE2 CE1 HE1
1891 ND1 CD2 CG CB
1893 [ CHIP ]
1894 [ atoms ]
1895 N N -0.34810 1
1896 H H 0.27640 2
1897 CA CT -0.14450 3
1898 HA H1 0.11150 4
1899 CB CT -0.08000 5
1900 HB1 HC 0.08680 6
1901 HB2 HC 0.08680 7
1902 CG CC 0.02980 8
1903 ND1 NA -0.15010 9
1904 HD1 H 0.38830 10
1905 CE1 CR -0.02510 11
1906 HE1 H5 0.26940 12
1907 NE2 NA -0.16830 13
1908 HE2 H 0.39130 14
1909 CD2 CW -0.12560 15
1910 HD2 H4 0.23360 16
1911 C C 0.80320 17
1912 OC1 O2 -0.81770 18
1913 OC2 O2 -0.81770 19
1914 [ bonds ]
1915 N H
1916 N CA
1917 CA HA
1918 CA CB
1919 CA C
1920 CB HB1
1921 CB HB2
1922 CB CG
1923 CG ND1
1924 CG CD2
1925 ND1 HD1
1926 ND1 CE1
1927 CE1 HE1
1928 CE1 NE2
1929 NE2 HE2
1930 NE2 CD2
1931 CD2 HD2
1932 C OC1
1933 C OC2
1934 -C N
1935 [ impropers ]
1936 -C CA N H
1937 CA OC1 C OC2
1938 CG CE1 ND1 HD1
1939 CE1 CD2 NE2 HE2
1940 CG NE2 CD2 HD2
1941 ND1 NE2 CE1 HE1
1942 ND1 CD2 CG CB
1944 [ CTRP ]
1945 [ atoms ]
1946 N N -0.38210 1
1947 H H 0.26810 2
1948 CA CT -0.20840 3
1949 HA H1 0.12720 4
1950 CB CT -0.07420 5
1951 HB1 HC 0.04970 6
1952 HB2 HC 0.04970 7
1953 CG C* -0.07960 8
1954 CD1 CW -0.18080 9
1955 HD1 H4 0.20430 10
1956 NE1 NA -0.33160 11
1957 HE1 H 0.34130 12
1958 CE2 CN 0.12220 13
1959 CZ2 CA -0.25940 14
1960 HZ2 HA 0.15670 15
1961 CH2 CA -0.10200 16
1962 HH2 HA 0.14010 17
1963 CZ3 CA -0.22870 18
1964 HZ3 HA 0.15070 19
1965 CE3 CA -0.18370 20
1966 HE3 HA 0.14910 21
1967 CD2 CB 0.10780 22
1968 C C 0.76580 23
1969 OC1 O2 -0.80110 24
1970 OC2 O2 -0.80110 25
1971 [ bonds ]
1972 N H
1973 N CA
1974 CA HA
1975 CA CB
1976 CA C
1977 CB HB1
1978 CB HB2
1979 CB CG
1980 CG CD1
1981 CG CD2
1982 CD1 HD1
1983 CD1 NE1
1984 NE1 HE1
1985 NE1 CE2
1986 CE2 CZ2
1987 CE2 CD2
1988 CZ2 HZ2
1989 CZ2 CH2
1990 CH2 HH2
1991 CH2 CZ3
1992 CZ3 HZ3
1993 CZ3 CE3
1994 CE3 HE3
1995 CE3 CD2
1996 C OC1
1997 C OC2
1998 -C N
1999 [ impropers ]
2000 -C CA N H
2001 CA OC1 C OC2
2002 CD1 CE2 NE1 HE1
2003 CE2 CH2 CZ2 HZ2
2004 CZ2 CZ3 CH2 HH2
2005 CH2 CE3 CZ3 HZ3
2006 CZ3 CD2 CE3 HE3
2007 CG NE1 CD1 HD1
2008 CD1 CG CB CD2
2010 [ CPHE ]
2011 [ atoms ]
2012 N N -0.38210 1
2013 H H 0.26810 2
2014 CA CT -0.18250 3
2015 HA H1 0.10980 4
2016 CB CT -0.09590 5
2017 HB1 HC 0.04430 6
2018 HB2 HC 0.04430 7
2019 CG CA 0.05520 8
2020 CD1 CA -0.13000 9
2021 HD1 HA 0.14080 10
2022 CE1 CA -0.18470 11
2023 HE1 HA 0.14610 12
2024 CZ CA -0.09440 13
2025 HZ HA 0.12800 14
2026 CE2 CA -0.18470 15
2027 HE2 HA 0.14610 16
2028 CD2 CA -0.13000 17
2029 HD2 HA 0.14080 18
2030 C C 0.76600 19
2031 OC1 O2 -0.80260 20
2032 OC2 O2 -0.80260 21
2033 [ bonds ]
2034 N H
2035 N CA
2036 CA HA
2037 CA CB
2038 CA C
2039 CB HB1
2040 CB HB2
2041 CB CG
2042 CG CD1
2043 CG CD2
2044 CD1 HD1
2045 CD1 CE1
2046 CE1 HE1
2047 CE1 CZ
2048 CZ HZ
2049 CZ CE2
2050 CE2 HE2
2051 CE2 CD2
2052 CD2 HD2
2053 C OC1
2054 C OC2
2055 -C N
2056 [ impropers ]
2057 -C CA N H
2058 CA OC1 C OC2
2059 CG CE2 CD2 HD2
2060 CZ CD2 CE2 HE2
2061 CE1 CE2 CZ HZ
2062 CD1 CZ CE1 HE1
2063 CG CE1 CD1 HD1
2064 CD1 CD2 CG CB
2066 [ CTYR ]
2067 [ atoms ]
2068 N N -0.38210 1
2069 H H 0.26810 2
2070 CA CT -0.20150 3
2071 HA H1 0.10920 4
2072 CB CT -0.07520 5
2073 HB1 HC 0.04900 6
2074 HB2 HC 0.04900 7
2075 CG CA 0.02430 8
2076 CD1 CA -0.19220 9
2077 HD1 HA 0.17800 10
2078 CE1 CA -0.24580 11
2079 HE1 HA 0.16730 12
2080 CZ C 0.33950 13
2081 OH OH -0.56430 14
2082 HH HO 0.40170 15
2083 CE2 CA -0.24580 16
2084 HE2 HA 0.16730 17
2085 CD2 CA -0.19220 18
2086 HD2 HA 0.17800 19
2087 C C 0.78170 20
2088 OC1 O2 -0.80700 21
2089 OC2 O2 -0.80700 22
2090 [ bonds ]
2091 N H
2092 N CA
2093 CA HA
2094 CA CB
2095 CA C
2096 CB HB1
2097 CB HB2
2098 CB CG
2099 CG CD1
2100 CG CD2
2101 CD1 HD1
2102 CD1 CE1
2103 CE1 HE1
2104 CE1 CZ
2105 CZ OH
2106 CZ CE2
2107 OH HH
2108 CE2 HE2
2109 CE2 CD2
2110 CD2 HD2
2111 C OC1
2112 C OC2
2113 -C N
2114 [ impropers ]
2115 -C CA N H
2116 CA OC1 C OC2
2117 CG CE2 CD2 HD2
2118 CZ CD2 CE2 HE2
2119 CD1 CZ CE1 HE1
2120 CG CE1 CD1 HD1
2121 CD1 CD2 CG CB
2122 CE1 CE2 CZ OH
2124 [ CGLU ]
2125 [ atoms ]
2126 N N -0.51920 1
2127 H H 0.30550 2
2128 CA CT -0.20590 3
2129 HA H1 0.13990 4
2130 CB CT 0.00710 5
2131 HB1 HC -0.00780 6
2132 HB2 HC -0.00780 7
2133 CG CT 0.06750 8
2134 HG1 HC -0.05480 9
2135 HG2 HC -0.05480 10
2136 CD C 0.81830 11
2137 OE1 O2 -0.82200 12
2138 OE2 O2 -0.82200 13
2139 C C 0.74200 14
2140 OC1 O2 -0.79300 15
2141 OC2 O2 -0.79300 16
2142 [ bonds ]
2143 N H
2144 N CA
2145 CA HA
2146 CA CB
2147 CA C
2148 CB HB1
2149 CB HB2
2150 CB CG
2151 CG HG1
2152 CG HG2
2153 CG CD
2154 CD OE1
2155 CD OE2
2156 C OC1
2157 C OC2
2158 -C N
2159 [ impropers ]
2160 -C CA N H
2161 CA OC1 C OC2
2162 CG OE1 CD OE2
2164 [ CASP ]
2165 [ atoms ]
2166 N N -0.51920 1
2167 H H 0.30550 2
2168 CA CT -0.18170 3
2169 HA H1 0.10460 4
2170 CB CT -0.06770 5
2171 HB1 HC -0.02120 6
2172 HB2 HC -0.02120 7
2173 CG C 0.88510 8
2174 OD1 O2 -0.81620 9
2175 OD2 O2 -0.81620 10
2176 C C 0.72560 11
2177 OC1 O2 -0.78870 12
2178 OC2 O2 -0.78870 13
2179 [ bonds ]
2180 N H
2181 N CA
2182 CA HA
2183 CA CB
2184 CA C
2185 CB HB1
2186 CB HB2
2187 CB CG
2188 CG OD1
2189 CG OD2
2190 C OC1
2191 C OC2
2192 -C N
2193 [ impropers ]
2194 -C CA N H
2195 CA OC1 C OC2
2196 CB OD1 CG OD2
2198 [ CLYS ]
2199 [ atoms ]
2200 N N -0.34810 1
2201 H H 0.27640 2
2202 CA CT -0.29030 3
2203 HA H1 0.14380 4
2204 CB CT -0.05380 5
2205 HB1 HC 0.04820 6
2206 HB2 HC 0.04820 7
2207 CG CT 0.02270 8
2208 HG1 HC 0.01340 9
2209 HG2 HC 0.01340 10
2210 CD CT -0.03920 11
2211 HD1 HC 0.06110 12
2212 HD2 HC 0.06110 13
2213 CE CT -0.01760 14
2214 HE1 HP 0.11210 15
2215 HE2 HP 0.11210 16
2216 NZ N3 -0.37410 17
2217 HZ1 H 0.33740 18
2218 HZ2 H 0.33740 19
2219 HZ3 H 0.33740 20
2220 C C 0.84880 21
2221 OC1 O2 -0.82520 22
2222 OC2 O2 -0.82520 23
2223 [ bonds ]
2224 N H
2225 N CA
2226 CA HA
2227 CA CB
2228 CA C
2229 CB HB1
2230 CB HB2
2231 CB CG
2232 CG HG1
2233 CG HG2
2234 CG CD
2235 CD HD1
2236 CD HD2
2237 CD CE
2238 CE HE1
2239 CE HE2
2240 CE NZ
2241 NZ HZ1
2242 NZ HZ2
2243 NZ HZ3
2244 C OC1
2245 C OC2
2246 -C N
2247 [ impropers ]
2248 -C CA N H
2249 CA OC1 C OC2
2251 [ CPRO ]
2252 [ atoms ]
2253 N N -0.28020 1
2254 CD CT 0.04340 2
2255 HD1 H1 0.03310 3
2256 HD2 H1 0.03310 4
2257 CG CT 0.04660 5
2258 HG1 HC 0.01720 6
2259 HG2 HC 0.01720 7
2260 CB CT -0.05430 8
2261 HB1 HC 0.03810 9
2262 HB2 HC 0.03810 10
2263 CA CT -0.13360 11
2264 HA H1 0.07760 12
2265 C C 0.66310 13
2266 OC1 O2 -0.76970 14
2267 OC2 O2 -0.76970 15
2268 [ bonds ]
2269 N CD
2270 N CA
2271 CD HD1
2272 CD HD2
2273 CD CG
2274 CG HG1
2275 CG HG2
2276 CG CB
2277 CB HB1
2278 CB HB2
2279 CB CA
2280 CA HA
2281 CA C
2282 C OC1
2283 C OC2
2284 -C N
2285 [ impropers ]
2286 CA OC1 C OC2
2287 -C CD N CA
2289 [ CCYS ]
2290 [ atoms ]
2291 N N -0.38210 1
2292 H H 0.26810 2
2293 CA CT -0.16350 3
2294 HA H1 0.13960 4
2295 CB CT -0.19960 5
2296 HB1 H1 0.14370 6
2297 HB2 H1 0.14370 7
2298 SG SH -0.31020 8
2299 HG HS 0.20680 9
2300 C C 0.74970 10
2301 OC1 O2 -0.79810 11
2302 OC2 O2 -0.79810 12
2303 [ bonds ]
2304 N H
2305 N CA
2306 CA HA
2307 CA CB
2308 CA C
2309 CB HB1
2310 CB HB2
2311 CB SG
2312 SG HG
2313 C OC1
2314 C OC2
2315 -C N
2316 [ impropers ]
2317 -C CA N H
2318 CA OC1 C OC2
2320 [ CCYX ]
2321 [ atoms ]
2322 N N -0.38210 1
2323 H H 0.26810 2
2324 CA CT -0.13180 3
2325 HA H1 0.09380 4
2326 CB CT -0.19430 5
2327 HB1 H1 0.12280 6
2328 HB2 H1 0.12280 7
2329 SG S -0.05290 8
2330 C C 0.76180 9
2331 OC1 O2 -0.80410 10
2332 OC2 O2 -0.80410 11
2333 [ bonds ]
2334 N H
2335 N CA
2336 CA HA
2337 CA CB
2338 CA C
2339 CB HB1
2340 CB HB2
2341 CB SG
2342 C OC1
2343 C OC2
2344 -C N
2345 [ impropers ]
2346 -C CA N H
2347 CA OC1 C OC2
2349 [ CMET ]
2350 [ atoms ]
2351 N N -0.38210 1
2352 H H 0.26810 2
2353 CA CT -0.25970 3
2354 HA H1 0.12770 4
2355 CB CT -0.02360 5
2356 HB1 HC 0.04800 6
2357 HB2 HC 0.04800 7
2358 CG CT 0.04920 8
2359 HG1 H1 0.03170 9
2360 HG2 H1 0.03170 10
2361 SD S -0.26920 11
2362 CE CT -0.03760 12
2363 HE1 H1 0.06250 13
2364 HE2 H1 0.06250 14
2365 HE3 H1 0.06250 15
2366 C C 0.80130 16
2367 OC1 O2 -0.81050 17
2368 OC2 O2 -0.81050 18
2369 [ bonds ]
2370 N H
2371 N CA
2372 CA HA
2373 CA CB
2374 CA C
2375 CB HB1
2376 CB HB2
2377 CB CG
2378 CG HG1
2379 CG HG2
2380 CG SD
2381 SD CE
2382 CE HE1
2383 CE HE2
2384 CE HE3
2385 C OC1
2386 C OC2
2387 -C N
2388 [ impropers ]
2389 -C CA N H
2390 CA OC1 C OC2
2392 ; N-terminal AA's
2394 [ NALA ]
2395 [ atoms ]
2396 N N3 0.14140 1
2397 H1 H 0.19970 2
2398 H2 H 0.19970 3
2399 H3 H 0.19970 4
2400 CA CT 0.09620 5
2401 HA HP 0.08890 6
2402 CB CT -0.05970 7
2403 HB1 HC 0.03000 8
2404 HB2 HC 0.03000 9
2405 HB3 HC 0.03000 10
2406 C C 0.61630 11
2407 O O -0.57220 12
2408 [ bonds ]
2409 N H1
2410 N H2
2411 N H3
2412 N CA
2413 CA HA
2414 CA CB
2415 CA C
2416 CB HB1
2417 CB HB2
2418 CB HB3
2419 C O
2420 C +N
2421 [ impropers ]
2422 CA +N C O
2424 [ NGLY ]
2425 [ atoms ]
2426 N N3 0.29430 1
2427 H1 H 0.16420 2
2428 H2 H 0.16420 3
2429 H3 H 0.16420 4
2430 CA CT -0.01000 5
2431 HA1 HP 0.08950 6
2432 HA2 HP 0.08950 7
2433 C C 0.61630 8
2434 O O -0.57220 9
2435 [ bonds ]
2436 N H1
2437 N H2
2438 N H3
2439 N CA
2440 CA HA1
2441 CA HA2
2442 CA C
2443 C O
2444 C +N
2445 [ impropers ]
2446 CA +N C O
2448 [ NSER ]
2449 [ atoms ]
2450 N N3 0.18490 1
2451 H1 H 0.18980 2
2452 H2 H 0.18980 3
2453 H3 H 0.18980 4
2454 CA CT 0.05670 5
2455 HA HP 0.07820 6
2456 CB CT 0.25960 7
2457 HB1 H1 0.02730 8
2458 HB2 H1 0.02730 9
2459 OG OH -0.67140 10
2460 HG HO 0.42390 11
2461 C C 0.61630 12
2462 O O -0.57220 13
2463 [ bonds ]
2464 N H1
2465 N H2
2466 N H3
2467 N CA
2468 CA HA
2469 CA CB
2470 CA C
2471 CB HB1
2472 CB HB2
2473 CB OG
2474 OG HG
2475 C O
2476 C +N
2477 [ impropers ]
2478 CA +N C O
2480 [ NTHR ]
2481 [ atoms ]
2482 N N3 0.18120 1
2483 H1 H 0.19340 2
2484 H2 H 0.19340 3
2485 H3 H 0.19340 4
2486 CA CT 0.00340 5
2487 HA HP 0.10870 6
2488 CB CT 0.45140 7
2489 HB H1 -0.03230 8
2490 CG2 CT -0.25540 9
2491 HG21 HC 0.06270 10
2492 HG22 HC 0.06270 11
2493 HG23 HC 0.06270 12
2494 OG1 OH -0.67640 13
2495 HG1 HO 0.40700 14
2496 C C 0.61630 15
2497 O O -0.57220 16
2498 [ bonds ]
2499 N H1
2500 N H2
2501 N H3
2502 N CA
2503 CA HA
2504 CA CB
2505 CA C
2506 CB HB
2507 CB CG2
2508 CB OG1
2509 CG2 HG21
2510 CG2 HG22
2511 CG2 HG23
2512 OG1 HG1
2513 C O
2514 C +N
2515 [ impropers ]
2516 CA +N C O
2518 [ NLEU ]
2519 [ atoms ]
2520 N N3 0.10100 1
2521 H1 H 0.21480 2
2522 H2 H 0.21480 3
2523 H3 H 0.21480 4
2524 CA CT 0.01040 5
2525 HA HP 0.10530 6
2526 CB CT -0.02440 7
2527 HB1 HC 0.02560 8
2528 HB2 HC 0.02560 9
2529 CG CT 0.34210 10
2530 HG HC -0.03800 11
2531 CD1 CT -0.41060 12
2532 HD11 HC 0.09800 13
2533 HD12 HC 0.09800 14
2534 HD13 HC 0.09800 15
2535 CD2 CT -0.41040 16
2536 HD21 HC 0.09800 17
2537 HD22 HC 0.09800 18
2538 HD23 HC 0.09800 19
2539 C C 0.61230 20
2540 O O -0.57130 21
2541 [ bonds ]
2542 N H1
2543 N H2
2544 N H3
2545 N CA
2546 CA HA
2547 CA CB
2548 CA C
2549 CB HB1
2550 CB HB2
2551 CB CG
2552 CG HG
2553 CG CD1
2554 CG CD2
2555 CD1 HD11
2556 CD1 HD12
2557 CD1 HD13
2558 CD2 HD21
2559 CD2 HD22
2560 CD2 HD23
2561 C O
2562 C +N
2563 [ impropers ]
2564 CA +N C O
2566 [ NILE ]
2567 [ atoms ]
2568 N N3 0.03110 1
2569 H1 H 0.23290 2
2570 H2 H 0.23290 3
2571 H3 H 0.23290 4
2572 CA CT 0.02570 5
2573 HA HP 0.10310 6
2574 CB CT 0.18850 7
2575 HB HC 0.02130 8
2576 CG2 CT -0.37200 9
2577 HG21 HC 0.09470 10
2578 HG22 HC 0.09470 11
2579 HG23 HC 0.09470 12
2580 CG1 CT -0.03870 13
2581 HG11 HC 0.02010 14
2582 HG12 HC 0.02010 15
2583 CD CT -0.09080 16
2584 HD1 HC 0.02260 17
2585 HD2 HC 0.02260 18
2586 HD3 HC 0.02260 19
2587 C C 0.61230 20
2588 O O -0.57130 21
2589 [ bonds ]
2590 N H1
2591 N H2
2592 N H3
2593 N CA
2594 CA HA
2595 CA CB
2596 CA C
2597 CB HB
2598 CB CG2
2599 CB CG1
2600 CG2 HG21
2601 CG2 HG22
2602 CG2 HG23
2603 CG1 HG11
2604 CG1 HG12
2605 CG1 CD
2606 CD HD1
2607 CD HD2
2608 CD HD3
2609 C O
2610 C +N
2611 [ impropers ]
2612 CA +N C O
2614 [ NVAL ]
2615 [ atoms ]
2616 N N3 0.05770 1
2617 H1 H 0.22720 2
2618 H2 H 0.22720 3
2619 H3 H 0.22720 4
2620 CA CT -0.00540 5
2621 HA HP 0.10930 6
2622 CB CT 0.31960 7
2623 HB HC -0.02210 8
2624 CG1 CT -0.31290 9
2625 HG11 HC 0.07350 10
2626 HG12 HC 0.07350 11
2627 HG13 HC 0.07350 12
2628 CG2 CT -0.31290 13
2629 HG21 HC 0.07350 14
2630 HG22 HC 0.07350 15
2631 HG23 HC 0.07350 16
2632 C C 0.61630 17
2633 O O -0.57220 18
2634 [ bonds ]
2635 N H1
2636 N H2
2637 N H3
2638 N CA
2639 CA HA
2640 CA CB
2641 CA C
2642 CB HB
2643 CB CG1
2644 CB CG2
2645 CG1 HG11
2646 CG1 HG12
2647 CG1 HG13
2648 CG2 HG21
2649 CG2 HG22
2650 CG2 HG23
2651 C O
2652 C +N
2653 [ impropers ]
2654 CA +N C O
2656 [ NASN ]
2657 [ atoms ]
2658 N N3 0.18010 1
2659 H1 H 0.19210 2
2660 H2 H 0.19210 3
2661 H3 H 0.19210 4
2662 CA CT 0.03680 5
2663 HA HP 0.12310 6
2664 CB CT -0.02830 7
2665 HB1 HC 0.05150 8
2666 HB2 HC 0.05150 9
2667 CG C 0.58330 10
2668 OD1 O -0.57440 11
2669 ND2 N -0.86340 12
2670 HD21 H 0.40970 13
2671 HD22 H 0.40970 14
2672 C C 0.61630 15
2673 O O -0.57220 16
2674 [ bonds ]
2675 N H1
2676 N H2
2677 N H3
2678 N CA
2679 CA HA
2680 CA CB
2681 CA C
2682 CB HB1
2683 CB HB2
2684 CB CG
2685 CG OD1
2686 CG ND2
2687 ND2 HD21
2688 ND2 HD22
2689 C O
2690 C +N
2691 [ impropers ]
2692 CA +N C O
2693 CB ND2 CG OD1
2694 CG HD21 ND2 HD22
2696 [ NGLN ]
2697 [ atoms ]
2698 N N3 0.14930 1
2699 H1 H 0.19960 2
2700 H2 H 0.19960 3
2701 H3 H 0.19960 4
2702 CA CT 0.05360 5
2703 HA HP 0.10150 6
2704 CB CT 0.06510 7
2705 HB1 HC 0.00500 8
2706 HB2 HC 0.00500 9
2707 CG CT -0.09030 10
2708 HG1 HC 0.03310 11
2709 HG2 HC 0.03310 12
2710 CD C 0.73540 13
2711 OE1 O -0.61330 14
2712 NE2 N -1.00310 15
2713 HE21 H 0.44290 16
2714 HE22 H 0.44290 17
2715 C C 0.61230 18
2716 O O -0.57130 19
2717 [ bonds ]
2718 N H1
2719 N H2
2720 N H3
2721 N CA
2722 CA HA
2723 CA CB
2724 CA C
2725 CB HB1
2726 CB HB2
2727 CB CG
2728 CG HG1
2729 CG HG2
2730 CG CD
2731 CD OE1
2732 CD NE2
2733 NE2 HE21
2734 NE2 HE22
2735 C O
2736 C +N
2737 [ impropers ]
2738 CA +N C O
2739 CG NE2 CD OE1
2740 CD HE21 NE2 HE22
2742 [ NARG ]
2743 [ atoms ]
2744 N N3 0.13050 1
2745 H1 H 0.20830 2
2746 H2 H 0.20830 3
2747 H3 H 0.20830 4
2748 CA CT -0.02230 5
2749 HA HP 0.12420 6
2750 CB CT 0.01180 7
2751 HB1 HC 0.02260 8
2752 HB2 HC 0.02260 9
2753 CG CT 0.02360 10
2754 HG1 HC 0.03090 11
2755 HG2 HC 0.03090 12
2756 CD CT 0.09350 13
2757 HD1 H1 0.05270 14
2758 HD2 H1 0.05270 15
2759 NE N2 -0.56500 16
2760 HE H 0.35920 17
2761 CZ CA 0.82810 18
2762 NH1 N2 -0.86930 19
2763 HH11 H 0.44940 20
2764 HH12 H 0.44940 21
2765 NH2 N2 -0.86930 22
2766 HH21 H 0.44940 23
2767 HH22 H 0.44940 24
2768 C C 0.72140 25
2769 O O -0.60130 26
2770 [ bonds ]
2771 N H1
2772 N H2
2773 N H3
2774 N CA
2775 CA HA
2776 CA CB
2777 CA C
2778 CB HB1
2779 CB HB2
2780 CB CG
2781 CG HG1
2782 CG HG2
2783 CG CD
2784 CD HD1
2785 CD HD2
2786 CD NE
2787 NE HE
2788 NE CZ
2789 CZ NH1
2790 CZ NH2
2791 NH1 HH11
2792 NH1 HH12
2793 NH2 HH21
2794 NH2 HH22
2795 C O
2796 C +N
2797 [ impropers ]
2798 CA +N C O
2799 NE NH1 CZ NH2
2800 CD CZ NE HE
2801 CZ HH11 NH1 HH12
2802 CZ HH21 NH2 HH22
2804 [ NHID ]
2805 [ atoms ]
2806 N N3 0.15420 1
2807 H1 H 0.19630 2
2808 H2 H 0.19630 3
2809 H3 H 0.19630 4
2810 CA CT 0.09640 5
2811 HA HP 0.09580 6
2812 CB CT 0.02590 7
2813 HB1 HC 0.02090 8
2814 HB2 HC 0.02090 9
2815 CG CC -0.03990 10
2816 ND1 NA -0.38190 11
2817 HD1 H 0.36320 12
2818 CE1 CR 0.21270 13
2819 HE1 H5 0.13850 14
2820 NE2 NB -0.57110 15
2821 CD2 CV 0.10460 16
2822 HD2 H4 0.12990 17
2823 C C 0.61230 18
2824 O O -0.57130 19
2825 [ bonds ]
2826 N H1
2827 N H2
2828 N H3
2829 N CA
2830 CA HA
2831 CA CB
2832 CA C
2833 CB HB1
2834 CB HB2
2835 CB CG
2836 CG ND1
2837 CG CD2
2838 ND1 HD1
2839 ND1 CE1
2840 CE1 HE1
2841 CE1 NE2
2842 NE2 CD2
2843 CD2 HD2
2844 C O
2845 C +N
2846 [ impropers ]
2847 CA +N C O
2848 CG CE1 ND1 HD1
2849 CG NE2 CD2 HD2
2850 ND1 NE2 CE1 HE1
2851 ND1 CD2 CG CB
2853 [ NHIE ]
2854 [ atoms ]
2855 N N3 0.14720 1
2856 H1 H 0.20160 2
2857 H2 H 0.20160 3
2858 H3 H 0.20160 4
2859 CA CT 0.02360 5
2860 HA HP 0.13800 6
2861 CB CT 0.04890 7
2862 HB1 HC 0.02230 8
2863 HB2 HC 0.02230 9
2864 CG CC 0.17400 10
2865 ND1 NB -0.55790 11
2866 CE1 CR 0.18040 12
2867 HE1 H5 0.13970 13
2868 NE2 NA -0.27810 14
2869 HE2 H 0.33240 15
2870 CD2 CW -0.23490 16
2871 HD2 H4 0.19630 17
2872 C C 0.61230 18
2873 O O -0.57130 19
2874 [ bonds ]
2875 N H1
2876 N H2
2877 N H3
2878 N CA
2879 CA HA
2880 CA CB
2881 CA C
2882 CB HB1
2883 CB HB2
2884 CB CG
2885 CG ND1
2886 CG CD2
2887 ND1 CE1
2888 CE1 HE1
2889 CE1 NE2
2890 NE2 HE2
2891 NE2 CD2
2892 CD2 HD2
2893 C O
2894 C +N
2895 [ impropers ]
2896 CA +N C O
2897 CE1 CD2 NE2 HE2
2898 CG NE2 CD2 HD2
2899 ND1 NE2 CE1 HE1
2900 ND1 CD2 CG CB
2902 [ NHIP ]
2903 [ atoms ]
2904 N N3 0.25600 1
2905 H1 H 0.17040 2
2906 H2 H 0.17040 3
2907 H3 H 0.17040 4
2908 CA CT 0.05810 5
2909 HA HP 0.10470 6
2910 CB CT 0.04840 7
2911 HB1 HC 0.05310 8
2912 HB2 HC 0.05310 9
2913 CG CC -0.02360 10
2914 ND1 NA -0.15100 11
2915 HD1 H 0.38210 12
2916 CE1 CR -0.00110 13
2917 HE1 H5 0.26450 14
2918 NE2 NA -0.17390 15
2919 HE2 H 0.39210 16
2920 CD2 CW -0.14330 17
2921 HD2 H4 0.24950 18
2922 C C 0.72140 19
2923 O O -0.60130 20
2924 [ bonds ]
2925 N H1
2926 N H2
2927 N H3
2928 N CA
2929 CA HA
2930 CA CB
2931 CA C
2932 CB HB1
2933 CB HB2
2934 CB CG
2935 CG ND1
2936 CG CD2
2937 ND1 HD1
2938 ND1 CE1
2939 CE1 HE1
2940 CE1 NE2
2941 NE2 HE2
2942 NE2 CD2
2943 CD2 HD2
2944 C O
2945 C +N
2946 [ impropers ]
2947 CA +N C O
2948 CG CE1 ND1 HD1
2949 CE1 CD2 NE2 HE2
2950 CG NE2 CD2 HD2
2951 ND1 NE2 CE1 HE1
2952 ND1 CD2 CG CB
2954 [ NTRP ]
2955 [ atoms ]
2956 N N3 0.19130 1
2957 H1 H 0.18880 2
2958 H2 H 0.18880 3
2959 H3 H 0.18880 4
2960 CA CT 0.04210 5
2961 HA HP 0.11620 6
2962 CB CT 0.05430 7
2963 HB1 HC 0.02220 8
2964 HB2 HC 0.02220 9
2965 CG C* -0.16540 10
2966 CD1 CW -0.17880 11
2967 HD1 H4 0.21950 12
2968 NE1 NA -0.34440 13
2969 HE1 H 0.34120 14
2970 CE2 CN 0.15750 15
2971 CZ2 CA -0.27100 16
2972 HZ2 HA 0.15890 17
2973 CH2 CA -0.10800 18
2974 HH2 HA 0.14110 19
2975 CZ3 CA -0.20340 20
2976 HZ3 HA 0.14580 21
2977 CE3 CA -0.22650 22
2978 HE3 HA 0.16460 23
2979 CD2 CB 0.11320 24
2980 C C 0.61230 25
2981 O O -0.57130 26
2982 [ bonds ]
2983 N H1
2984 N H2
2985 N H3
2986 N CA
2987 CA HA
2988 CA CB
2989 CA C
2990 CB HB1
2991 CB HB2
2992 CB CG
2993 CG CD1
2994 CG CD2
2995 CD1 HD1
2996 CD1 NE1
2997 NE1 HE1
2998 NE1 CE2
2999 CE2 CZ2
3000 CE2 CD2
3001 CZ2 HZ2
3002 CZ2 CH2
3003 CH2 HH2
3004 CH2 CZ3
3005 CZ3 HZ3
3006 CZ3 CE3
3007 CE3 HE3
3008 CE3 CD2
3009 C O
3010 C +N
3011 [ impropers ]
3012 CA +N C O
3013 CD1 CE2 NE1 HE1
3014 CE2 CH2 CZ2 HZ2
3015 CZ2 CZ3 CH2 HH2
3016 CH2 CE3 CZ3 HZ3
3017 CZ3 CD2 CE3 HE3
3018 CG NE1 CD1 HD1
3019 CD1 CG CB CD2
3021 [ NPHE ]
3022 [ atoms ]
3023 N N3 0.17370 1
3024 H1 H 0.19210 2
3025 H2 H 0.19210 3
3026 H3 H 0.19210 4
3027 CA CT 0.07330 5
3028 HA HP 0.10410 6
3029 CB CT 0.03300 7
3030 HB1 HC 0.01040 8
3031 HB2 HC 0.01040 9
3032 CG CA 0.00310 10
3033 CD1 CA -0.13920 11
3034 HD1 HA 0.13740 12
3035 CE1 CA -0.16020 13
3036 HE1 HA 0.14330 14
3037 CZ CA -0.12080 15
3038 HZ HA 0.13290 16
3039 CE2 CA -0.16030 17
3040 HE2 HA 0.14330 18
3041 CD2 CA -0.13910 19
3042 HD2 HA 0.13740 20
3043 C C 0.61230 21
3044 O O -0.57130 22
3045 [ bonds ]
3046 N H1
3047 N H2
3048 N H3
3049 N CA
3050 CA HA
3051 CA CB
3052 CA C
3053 CB HB1
3054 CB HB2
3055 CB CG
3056 CG CD1
3057 CG CD2
3058 CD1 HD1
3059 CD1 CE1
3060 CE1 HE1
3061 CE1 CZ
3062 CZ HZ
3063 CZ CE2
3064 CE2 HE2
3065 CE2 CD2
3066 CD2 HD2
3067 C O
3068 C +N
3069 [ impropers ]
3070 CA +N C O
3071 CG CE2 CD2 HD2
3072 CZ CD2 CE2 HE2
3073 CE1 CE2 CZ HZ
3074 CD1 CZ CE1 HE1
3075 CG CE1 CD1 HD1
3076 CD1 CD2 CG CB
3078 [ NTYR ]
3079 [ atoms ]
3080 N N3 0.19400 1
3081 H1 H 0.18730 2
3082 H2 H 0.18730 3
3083 H3 H 0.18730 4
3084 CA CT 0.05700 5
3085 HA HP 0.09830 6
3086 CB CT 0.06590 7
3087 HB1 HC 0.01020 8
3088 HB2 HC 0.01020 9
3089 CG CA -0.02050 10
3090 CD1 CA -0.20020 11
3091 HD1 HA 0.17200 12
3092 CE1 CA -0.22390 13
3093 HE1 HA 0.16500 14
3094 CZ C 0.31390 15
3095 OH OH -0.55780 16
3096 HH HO 0.40010 17
3097 CE2 CA -0.22390 18
3098 HE2 HA 0.16500 19
3099 CD2 CA -0.20020 20
3100 HD2 HA 0.17200 21
3101 C C 0.61230 22
3102 O O -0.57130 23
3103 [ bonds ]
3104 N H1
3105 N H2
3106 N H3
3107 N CA
3108 CA HA
3109 CA CB
3110 CA C
3111 CB HB1
3112 CB HB2
3113 CB CG
3114 CG CD1
3115 CG CD2
3116 CD1 HD1
3117 CD1 CE1
3118 CE1 HE1
3119 CE1 CZ
3120 CZ OH
3121 CZ CE2
3122 OH HH
3123 CE2 HE2
3124 CE2 CD2
3125 CD2 HD2
3126 C O
3127 C +N
3128 [ impropers ]
3129 CA +N C O
3130 CG CE2 CD2 HD2
3131 CZ CD2 CE2 HE2
3132 CD1 CZ CE1 HE1
3133 CG CE1 CD1 HD1
3134 CD1 CD2 CG CB
3135 CE1 CE2 CZ OH
3138 [ NGLU ]
3139 [ atoms ]
3140 N N3 0.00170 1
3141 H1 H 0.23910 2
3142 H2 H 0.23910 3
3143 H3 H 0.23910 4
3144 CA CT 0.05880 5
3145 HA HP 0.12020 6
3146 CB CT 0.09090 7
3147 HB1 HC -0.02320 8
3148 HB2 HC -0.02320 9
3149 CG CT -0.02360 10
3150 HG1 HC -0.03150 11
3151 HG2 HC -0.03150 12
3152 CD C 0.80870 13
3153 OE1 O2 -0.81890 14
3154 OE2 O2 -0.81890 15
3155 C C 0.56210 16
3156 O O -0.58890 17
3157 [ bonds ]
3158 N H1
3159 N H2
3160 N H3
3161 N CA
3162 CA HA
3163 CA CB
3164 CA C
3165 CB HB1
3166 CB HB2
3167 CB CG
3168 CG HG1
3169 CG HG2
3170 CG CD
3171 CD OE1
3172 CD OE2
3173 C O
3174 C +N
3175 [ impropers ]
3176 CA +N C O
3177 CG OE1 CD OE2
3179 [ NASP ]
3180 [ atoms ]
3181 N N3 0.07820 1
3182 H1 H 0.22000 2
3183 H2 H 0.22000 3
3184 H3 H 0.22000 4
3185 CA CT 0.02920 5
3186 HA HP 0.11410 6
3187 CB CT -0.02350 7
3188 HB1 HC -0.01690 8
3189 HB2 HC -0.01690 9
3190 CG C 0.81940 10
3191 OD1 O2 -0.80840 11
3192 OD2 O2 -0.80840 12
3193 C C 0.56210 13
3194 O O -0.58890 14
3195 [ bonds ]
3196 N H1
3197 N H2
3198 N H3
3199 N CA
3200 CA HA
3201 CA CB
3202 CA C
3203 CB HB1
3204 CB HB2
3205 CB CG
3206 CG OD1
3207 CG OD2
3208 C O
3209 C +N
3210 [ impropers ]
3211 CA +N C O
3212 CB OD1 CG OD2
3214 [ NLYS ]
3215 [ atoms ]
3216 N N3 0.09660 1
3217 H1 H 0.21650 2
3218 H2 H 0.21650 3
3219 H3 H 0.21650 4
3220 CA CT -0.00150 5
3221 HA HP 0.11800 6
3222 CB CT 0.02120 7
3223 HB1 HC 0.02830 8
3224 HB2 HC 0.02830 9
3225 CG CT -0.00480 10
3226 HG1 HC 0.01210 11
3227 HG2 HC 0.01210 12
3228 CD CT -0.06080 13
3229 HD1 HC 0.06330 14
3230 HD2 HC 0.06330 15
3231 CE CT -0.01810 16
3232 HE1 HP 0.11710 17
3233 HE2 HP 0.11710 18
3234 NZ N3 -0.37640 19
3235 HZ1 H 0.33820 20
3236 HZ2 H 0.33820 21
3237 HZ3 H 0.33820 22
3238 C C 0.72140 23
3239 O O -0.60130 24
3240 [ bonds ]
3241 N H1
3242 N H2
3243 N H3
3244 N CA
3245 CA HA
3246 CA CB
3247 CA C
3248 CB HB1
3249 CB HB2
3250 CB CG
3251 CG HG1
3252 CG HG2
3253 CG CD
3254 CD HD1
3255 CD HD2
3256 CD CE
3257 CE HE1
3258 CE HE2
3259 CE NZ
3260 NZ HZ1
3261 NZ HZ2
3262 NZ HZ3
3263 C O
3264 C +N
3265 [ impropers ]
3266 CA +N C O
3268 [ NPRO ]
3269 [ atoms ]
3270 N N3 -0.20200 1
3271 H1 H 0.31200 2
3272 H2 H 0.31200 3
3273 CD CT -0.01200 4
3274 HD1 HP 0.10000 5
3275 HD2 HP 0.10000 6
3276 CG CT -0.12100 7
3277 HG1 HC 0.10000 8
3278 HG2 HC 0.10000 9
3279 CB CT -0.11500 10
3280 HB1 HC 0.10000 11
3281 HB2 HC 0.10000 12
3282 CA CT 0.10000 13
3283 HA HP 0.10000 14
3284 C C 0.52600 15
3285 O O -0.50000 16
3286 [ bonds ]
3287 N H1
3288 N H2
3289 N CD
3290 N CA
3291 CD HD1
3292 CD HD2
3293 CD CG
3294 CG HG1
3295 CG HG2
3296 CG CB
3297 CB HB1
3298 CB HB2
3299 CB CA
3300 CA HA
3301 CA C
3302 C O
3303 C +N
3304 [ impropers ]
3305 CA +N C O
3307 [ NCYS ]
3308 [ atoms ]
3309 N N3 0.13250 1
3310 H1 H 0.20230 2
3311 H2 H 0.20230 3
3312 H3 H 0.20230 4
3313 CA CT 0.09270 5
3314 HA HP 0.14110 6
3315 CB CT -0.11950 7
3316 HB1 H1 0.11880 8
3317 HB2 H1 0.11880 9
3318 SG SH -0.32980 10
3319 HG HS 0.19750 11
3320 C C 0.61230 12
3321 O O -0.57130 13
3322 [ bonds ]
3323 N H1
3324 N H2
3325 N H3
3326 N CA
3327 CA HA
3328 CA CB
3329 CA C
3330 CB HB1
3331 CB HB2
3332 CB SG
3333 SG HG
3334 C O
3335 C +N
3336 [ impropers ]
3337 CA +N C O
3339 [ NCYX ]
3340 [ atoms ]
3341 N N3 0.20690 1
3342 H1 H 0.18150 2
3343 H2 H 0.18150 3
3344 H3 H 0.18150 4
3345 CA CT 0.10550 5
3346 HA HP 0.09220 6
3347 CB CT -0.02770 7
3348 HB1 H1 0.06800 8
3349 HB2 H1 0.06800 9
3350 SG S -0.09840 10
3351 C C 0.61230 11
3352 O O -0.57130 12
3353 [ bonds ]
3354 N H1
3355 N H2
3356 N H3
3357 N CA
3358 CA HA
3359 CA CB
3360 CA C
3361 CB HB1
3362 CB HB2
3363 CB SG
3364 C O
3365 C +N
3366 [ impropers ]
3367 CA +N C O
3369 [ NMET ]
3370 [ atoms ]
3371 N N3 0.15920 1
3372 H1 H 0.19840 2
3373 H2 H 0.19840 3
3374 H3 H 0.19840 4
3375 CA CT 0.02210 5
3376 HA HP 0.11160 6
3377 CB CT 0.08650 7
3378 HB1 HC 0.01250 8
3379 HB2 HC 0.01250 9
3380 CG CT 0.03340 10
3381 HG1 H1 0.02920 11
3382 HG2 H1 0.02920 12
3383 SD S -0.27740 13
3384 CE CT -0.03410 14
3385 HE1 H1 0.05970 15
3386 HE2 H1 0.05970 16
3387 HE3 H1 0.05970 17
3388 C C 0.61230 18
3389 O O -0.57130 19
3390 [ bonds ]
3391 N H1
3392 N H2
3393 N H3
3394 N CA
3395 CA HA
3396 CA CB
3397 CA C
3398 CB HB1
3399 CB HB2
3400 CB CG
3401 CG HG1
3402 CG HG2
3403 CG SD
3404 SD CE
3405 CE HE1
3406 CE HE2
3407 CE HE3
3408 C O
3409 C +N
3410 [ impropers ]
3411 CA +N C O