| blob | c01f9d4df28977afebd2a84e2ccf92bf32a90adf |
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 Park, R J Radmer, T E Klein & V S Pande (submitted).
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
1356 [ GLH ]
1357 [ atoms ]
1358 N N -0.41570 1
1359 H H 0.27190 2
1360 CA CT 0.01450 3
1361 HA H1 0.07790 4
1362 CB CT -0.00710 5
1363 HB1 HC 0.02560 6
1364 HB2 HC 0.02560 7
1365 CG CT -0.01740 8
1366 HG1 HC 0.04300 9
1367 HG2 HC 0.04300 10
1368 CD C 0.68010 11
1369 OE1 O -0.58380 12
1370 OE2 OH -0.65110 13
1371 HE2 HO 0.46410 14
1372 C C 0.59730 15
1373 O O -0.56790 16
1374 [ bonds ]
1375 N H
1376 N CA
1377 CA HA
1378 CA CB
1379 CA C
1380 CB HB1
1381 CB HB2
1382 CB CG
1383 CG HG1
1384 CG HG2
1385 CG CD
1386 CD OE1
1387 CD OE2
1388 OE2 HE2
1389 C O
1390 -C N
1391 [ impropers ]
1392 -C CA N H
1393 CA +N C O
1394 CG OE1 CD OE2
1396 ; C-terminal AA's
1398 [ CALA ]
1399 [ atoms ]
1400 N N -0.38210 1
1401 H H 0.26810 2
1402 CA CT -0.17470 3
1403 HA H1 0.10670 4
1404 CB CT -0.20930 5
1405 HB1 HC 0.07640 6
1406 HB2 HC 0.07640 7
1407 HB3 HC 0.07640 8
1408 C C 0.77310 9
1409 OC1 O2 -0.80550 10
1410 OC2 O2 -0.80550 11
1411 [ bonds ]
1412 N H
1413 N CA
1414 CA HA
1415 CA CB
1416 CA C
1417 CB HB1
1418 CB HB2
1419 CB HB3
1420 C OC1
1421 C OC2
1422 -C N
1423 [ impropers ]
1424 -C CA N H
1425 CA OC1 C OC2
1427 [ CGLY ]
1428 [ atoms ]
1429 N N -0.38210 1
1430 H H 0.26810 2
1431 CA CT -0.24930 3
1432 HA1 H1 0.10560 4
1433 HA2 H1 0.10560 5
1434 C C 0.72310 6
1435 OC1 O2 -0.78550 7
1436 OC2 O2 -0.78550 8
1437 [ bonds ]
1438 N H
1439 N CA
1440 CA HA1
1441 CA HA2
1442 CA C
1443 C OC1
1444 C OC2
1445 -C N
1446 [ impropers ]
1447 -C CA N H
1448 CA OC1 C OC2
1450 [ CSER ]
1451 [ atoms ]
1452 N N -0.38210 1
1453 H H 0.26810 2
1454 CA CT -0.27220 3
1455 HA H1 0.13040 4
1456 CB CT 0.11230 5
1457 HB1 H1 0.08130 6
1458 HB2 H1 0.08130 7
1459 OG OH -0.65140 8
1460 HG HO 0.44740 9
1461 C C 0.81130 10
1462 OC1 O2 -0.81320 11
1463 OC2 O2 -0.81320 12
1464 [ bonds ]
1465 N H
1466 N CA
1467 CA HA
1468 CA CB
1469 CA C
1470 CB HB1
1471 CB HB2
1472 CB OG
1473 OG HG
1474 C OC1
1475 C OC2
1476 -C N
1477 [ impropers ]
1478 -C CA N H
1479 CA OC1 C OC2
1481 [ CTHR ]
1482 [ atoms ]
1483 N N -0.38210 1
1484 H H 0.26810 2
1485 CA CT -0.24200 3
1486 HA H1 0.12070 4
1487 CB CT 0.30250 5
1488 HB H1 0.00780 6
1489 CG2 CT -0.18530 7
1490 HG21 HC 0.05860 8
1491 HG22 HC 0.05860 9
1492 HG23 HC 0.05860 10
1493 OG1 OH -0.64960 11
1494 HG1 HO 0.41190 12
1495 C C 0.78100 13
1496 OC1 O2 -0.80440 14
1497 OC2 O2 -0.80440 15
1498 [ bonds ]
1499 N H
1500 N CA
1501 CA HA
1502 CA CB
1503 CA C
1504 CB HB
1505 CB CG2
1506 CB OG1
1507 CG2 HG21
1508 CG2 HG22
1509 CG2 HG23
1510 OG1 HG1
1511 C OC1
1512 C OC2
1513 -C N
1514 [ impropers ]
1515 -C CA N H
1516 CA OC1 C OC2
1518 [ CLEU ]
1519 [ atoms ]
1520 N N -0.38210 1
1521 H H 0.26810 2
1522 CA CT -0.28470 3
1523 HA H1 0.13460 4
1524 CB CT -0.24690 5
1525 HB1 HC 0.09740 6
1526 HB2 HC 0.09740 7
1527 CG CT 0.37060 8
1528 HG HC -0.03740 9
1529 CD1 CT -0.41630 10
1530 HD11 HC 0.10380 11
1531 HD12 HC 0.10380 12
1532 HD13 HC 0.10380 13
1533 CD2 CT -0.41630 14
1534 HD21 HC 0.10380 15
1535 HD22 HC 0.10380 16
1536 HD23 HC 0.10380 17
1537 C C 0.83260 18
1538 OC1 O2 -0.81990 19
1539 OC2 O2 -0.81990 20
1540 [ bonds ]
1541 N H
1542 N CA
1543 CA HA
1544 CA CB
1545 CA C
1546 CB HB1
1547 CB HB2
1548 CB CG
1549 CG HG
1550 CG CD1
1551 CG CD2
1552 CD1 HD11
1553 CD1 HD12
1554 CD1 HD13
1555 CD2 HD21
1556 CD2 HD22
1557 CD2 HD23
1558 C OC1
1559 C OC2
1560 -C N
1561 [ impropers ]
1562 -C CA N H
1563 CA OC1 C OC2
1565 [ CILE ]
1566 [ atoms ]
1567 N N -0.38210 1
1568 H H 0.26810 2
1569 CA CT -0.31000 3
1570 HA H1 0.13750 4
1571 CB CT 0.03630 5
1572 HB HC 0.07660 6
1573 CG2 CT -0.34980 7
1574 HG21 HC 0.10210 8
1575 HG22 HC 0.10210 9
1576 HG23 HC 0.10210 10
1577 CG1 CT -0.03230 11
1578 HG11 HC 0.03210 12
1579 HG12 HC 0.03210 13
1580 CD CT -0.06990 14
1581 HD1 HC 0.01960 15
1582 HD2 HC 0.01960 16
1583 HD3 HC 0.01960 17
1584 C C 0.83430 18
1585 OC1 O2 -0.81900 19
1586 OC2 O2 -0.81900 20
1587 [ bonds ]
1588 N H
1589 N CA
1590 CA HA
1591 CA CB
1592 CA C
1593 CB HB
1594 CB CG2
1595 CB CG1
1596 CG2 HG21
1597 CG2 HG22
1598 CG2 HG23
1599 CG1 HG11
1600 CG1 HG12
1601 CG1 CD
1602 CD HD1
1603 CD HD2
1604 CD HD3
1605 C OC1
1606 C OC2
1607 -C N
1608 [ impropers ]
1609 -C CA N H
1610 CA OC1 C OC2
1612 [ CVAL ]
1613 [ atoms ]
1614 N N -0.38210 1
1615 H H 0.26810 2
1616 CA CT -0.34380 3
1617 HA H1 0.14380 4
1618 CB CT 0.19400 5
1619 HB HC 0.03080 6
1620 CG1 CT -0.30640 7
1621 HG11 HC 0.08360 8
1622 HG12 HC 0.08360 9
1623 HG13 HC 0.08360 10
1624 CG2 CT -0.30640 11
1625 HG21 HC 0.08360 12
1626 HG22 HC 0.08360 13
1627 HG23 HC 0.08360 14
1628 C C 0.83500 15
1629 OC1 O2 -0.81730 16
1630 OC2 O2 -0.81730 17
1631 [ bonds ]
1632 N H
1633 N CA
1634 CA HA
1635 CA CB
1636 CA C
1637 CB HB
1638 CB CG1
1639 CB CG2
1640 CG1 HG11
1641 CG1 HG12
1642 CG1 HG13
1643 CG2 HG21
1644 CG2 HG22
1645 CG2 HG23
1646 C OC1
1647 C OC2
1648 -C N
1649 [ impropers ]
1650 -C CA N H
1651 CA OC1 C OC2
1653 [ CASN ]
1654 [ atoms ]
1655 N N -0.38210 1
1656 H H 0.26810 2
1657 CA CT -0.20800 3
1658 HA H1 0.13580 4
1659 CB CT -0.22990 5
1660 HB1 HC 0.10230 6
1661 HB2 HC 0.10230 7
1662 CG C 0.71530 8
1663 OD1 O -0.60100 9
1664 ND2 N -0.90840 10
1665 HD21 H 0.41500 11
1666 HD22 H 0.41500 12
1667 C C 0.80500 13
1668 OC1 O2 -0.81470 14
1669 OC2 O2 -0.81470 15
1670 [ bonds ]
1671 N H
1672 N CA
1673 CA HA
1674 CA CB
1675 CA C
1676 CB HB1
1677 CB HB2
1678 CB CG
1679 CG OD1
1680 CG ND2
1681 ND2 HD21
1682 ND2 HD22
1683 C OC1
1684 C OC2
1685 -C N
1686 [ impropers ]
1687 -C CA N H
1688 CA OC1 C OC2
1689 CB ND2 CG OD1
1690 CG HD21 ND2 HD22
1692 [ CGLN ]
1693 [ atoms ]
1694 N N -0.38210 1
1695 H H 0.26810 2
1696 CA CT -0.22480 3
1697 HA H1 0.12320 4
1698 CB CT -0.06640 5
1699 HB1 HC 0.04520 6
1700 HB2 HC 0.04520 7
1701 CG CT -0.02100 8
1702 HG1 HC 0.02030 9
1703 HG2 HC 0.02030 10
1704 CD C 0.70930 11
1705 OE1 O -0.60980 12
1706 NE2 N -0.95740 13
1707 HE21 H 0.43040 14
1708 HE22 H 0.43040 15
1709 C C 0.77750 16
1710 OC1 O2 -0.80420 17
1711 OC2 O2 -0.80420 18
1712 [ bonds ]
1713 N H
1714 N CA
1715 CA HA
1716 CA CB
1717 CA C
1718 CB HB1
1719 CB HB2
1720 CB CG
1721 CG HG1
1722 CG HG2
1723 CG CD
1724 CD OE1
1725 CD NE2
1726 NE2 HE21
1727 NE2 HE22
1728 C OC1
1729 C OC2
1730 -C N
1731 [ impropers ]
1732 -C CA N H
1733 CA OC1 C OC2
1734 CG NE2 CD OE1
1735 CD HE21 NE2 HE22
1737 [ CARG ]
1738 [ atoms ]
1739 N N -0.34810 1
1740 H H 0.27640 2
1741 CA CT -0.30680 3
1742 HA H1 0.14470 4
1743 CB CT -0.03740 5
1744 HB1 HC 0.03710 6
1745 HB2 HC 0.03710 7
1746 CG CT 0.07440 8
1747 HG1 HC 0.01850 9
1748 HG2 HC 0.01850 10
1749 CD CT 0.11140 11
1750 HD1 H1 0.04680 12
1751 HD2 H1 0.04680 13
1752 NE N2 -0.55640 14
1753 HE H 0.34790 15
1754 CZ CA 0.83680 16
1755 NH1 N2 -0.87370 17
1756 HH11 H 0.44930 18
1757 HH12 H 0.44930 19
1758 NH2 N2 -0.87370 20
1759 HH21 H 0.44930 21
1760 HH22 H 0.44930 22
1761 C C 0.85570 23
1762 OC1 O2 -0.82660 24
1763 OC2 O2 -0.82660 25
1764 [ bonds ]
1765 N H
1766 N CA
1767 CA HA
1768 CA CB
1769 CA C
1770 CB HB1
1771 CB HB2
1772 CB CG
1773 CG HG1
1774 CG HG2
1775 CG CD
1776 CD HD1
1777 CD HD2
1778 CD NE
1779 NE HE
1780 NE CZ
1781 CZ NH1
1782 CZ NH2
1783 NH1 HH11
1784 NH1 HH12
1785 NH2 HH21
1786 NH2 HH22
1787 C OC1
1788 C OC2
1789 -C N
1790 [ impropers ]
1791 -C CA N H
1792 CA OC1 C OC2
1793 NE NH1 CZ NH2
1794 CD CZ NE HE
1795 CZ HH11 NH1 HH12
1796 CZ HH21 NH2 HH22
1798 [ CHID ]
1799 [ atoms ]
1800 N N -0.38210 1
1801 H H 0.26810 2
1802 CA CT -0.17390 3
1803 HA H1 0.11000 4
1804 CB CT -0.10460 5
1805 HB1 HC 0.05650 6
1806 HB2 HC 0.05650 7
1807 CG CC 0.02930 8
1808 ND1 NA -0.38920 9
1809 HD1 H 0.37550 10
1810 CE1 CR 0.19250 11
1811 HE1 H5 0.14180 12
1812 NE2 NB -0.56290 13
1813 CD2 CV 0.10010 14
1814 HD2 H4 0.12410 15
1815 C C 0.76150 16
1816 OC1 O2 -0.80160 17
1817 OC2 O2 -0.80160 18
1818 [ bonds ]
1819 N H
1820 N CA
1821 CA HA
1822 CA CB
1823 CA C
1824 CB HB1
1825 CB HB2
1826 CB CG
1827 CG ND1
1828 CG CD2
1829 ND1 HD1
1830 ND1 CE1
1831 CE1 HE1
1832 CE1 NE2
1833 NE2 CD2
1834 CD2 HD2
1835 C OC1
1836 C OC2
1837 -C N
1838 [ impropers ]
1839 -C CA N H
1840 CA OC1 C OC2
1841 CG CE1 ND1 HD1
1842 CG NE2 CD2 HD2
1843 ND1 NE2 CE1 HE1
1844 ND1 CD2 CG CB
1846 [ CHIE ]
1847 [ atoms ]
1848 N N -0.38210 1
1849 H H 0.26810 2
1850 CA CT -0.26990 3
1851 HA H1 0.16500 4
1852 CB CT -0.10680 5
1853 HB1 HC 0.06200 6
1854 HB2 HC 0.06200 7
1855 CG CC 0.27240 8
1856 ND1 NB -0.55170 9
1857 CE1 CR 0.15580 10
1858 HE1 H5 0.14480 11
1859 NE2 NA -0.26700 12
1860 HE2 H 0.33190 13
1861 CD2 CW -0.25880 14
1862 HD2 H4 0.19570 15
1863 C C 0.79160 16
1864 OC1 O2 -0.80650 17
1865 OC2 O2 -0.80650 18
1866 [ bonds ]
1867 N H
1868 N CA
1869 CA HA
1870 CA CB
1871 CA C
1872 CB HB1
1873 CB HB2
1874 CB CG
1875 CG ND1
1876 CG CD2
1877 ND1 CE1
1878 CE1 HE1
1879 CE1 NE2
1880 NE2 HE2
1881 NE2 CD2
1882 CD2 HD2
1883 C OC1
1884 C OC2
1885 -C N
1886 [ impropers ]
1887 -C CA N H
1888 CA OC1 C OC2
1889 CE1 CD2 NE2 HE2
1890 CG NE2 CD2 HD2
1891 ND1 NE2 CE1 HE1
1892 ND1 CD2 CG CB
1894 [ CHIP ]
1895 [ atoms ]
1896 N N -0.34810 1
1897 H H 0.27640 2
1898 CA CT -0.14450 3
1899 HA H1 0.11150 4
1900 CB CT -0.08000 5
1901 HB1 HC 0.08680 6
1902 HB2 HC 0.08680 7
1903 CG CC 0.02980 8
1904 ND1 NA -0.15010 9
1905 HD1 H 0.38830 10
1906 CE1 CR -0.02510 11
1907 HE1 H5 0.26940 12
1908 NE2 NA -0.16830 13
1909 HE2 H 0.39130 14
1910 CD2 CW -0.12560 15
1911 HD2 H4 0.23360 16
1912 C C 0.80320 17
1913 OC1 O2 -0.81770 18
1914 OC2 O2 -0.81770 19
1915 [ bonds ]
1916 N H
1917 N CA
1918 CA HA
1919 CA CB
1920 CA C
1921 CB HB1
1922 CB HB2
1923 CB CG
1924 CG ND1
1925 CG CD2
1926 ND1 HD1
1927 ND1 CE1
1928 CE1 HE1
1929 CE1 NE2
1930 NE2 HE2
1931 NE2 CD2
1932 CD2 HD2
1933 C OC1
1934 C OC2
1935 -C N
1936 [ impropers ]
1937 -C CA N H
1938 CA OC1 C OC2
1939 CG CE1 ND1 HD1
1940 CE1 CD2 NE2 HE2
1941 CG NE2 CD2 HD2
1942 ND1 NE2 CE1 HE1
1943 ND1 CD2 CG CB
1945 [ CTRP ]
1946 [ atoms ]
1947 N N -0.38210 1
1948 H H 0.26810 2
1949 CA CT -0.20840 3
1950 HA H1 0.12720 4
1951 CB CT -0.07420 5
1952 HB1 HC 0.04970 6
1953 HB2 HC 0.04970 7
1954 CG C* -0.07960 8
1955 CD1 CW -0.18080 9
1956 HD1 H4 0.20430 10
1957 NE1 NA -0.33160 11
1958 HE1 H 0.34130 12
1959 CE2 CN 0.12220 13
1960 CZ2 CA -0.25940 14
1961 HZ2 HA 0.15670 15
1962 CH2 CA -0.10200 16
1963 HH2 HA 0.14010 17
1964 CZ3 CA -0.22870 18
1965 HZ3 HA 0.15070 19
1966 CE3 CA -0.18370 20
1967 HE3 HA 0.14910 21
1968 CD2 CB 0.10780 22
1969 C C 0.76580 23
1970 OC1 O2 -0.80110 24
1971 OC2 O2 -0.80110 25
1972 [ bonds ]
1973 N H
1974 N CA
1975 CA HA
1976 CA CB
1977 CA C
1978 CB HB1
1979 CB HB2
1980 CB CG
1981 CG CD1
1982 CG CD2
1983 CD1 HD1
1984 CD1 NE1
1985 NE1 HE1
1986 NE1 CE2
1987 CE2 CZ2
1988 CE2 CD2
1989 CZ2 HZ2
1990 CZ2 CH2
1991 CH2 HH2
1992 CH2 CZ3
1993 CZ3 HZ3
1994 CZ3 CE3
1995 CE3 HE3
1996 CE3 CD2
1997 C OC1
1998 C OC2
1999 -C N
2000 [ impropers ]
2001 -C CA N H
2002 CA OC1 C OC2
2003 CD1 CE2 NE1 HE1
2004 CE2 CH2 CZ2 HZ2
2005 CZ2 CZ3 CH2 HH2
2006 CH2 CE3 CZ3 HZ3
2007 CZ3 CD2 CE3 HE3
2008 CG NE1 CD1 HD1
2009 CD1 CG CB CD2
2011 [ CPHE ]
2012 [ atoms ]
2013 N N -0.38210 1
2014 H H 0.26810 2
2015 CA CT -0.18250 3
2016 HA H1 0.10980 4
2017 CB CT -0.09590 5
2018 HB1 HC 0.04430 6
2019 HB2 HC 0.04430 7
2020 CG CA 0.05520 8
2021 CD1 CA -0.13000 9
2022 HD1 HA 0.14080 10
2023 CE1 CA -0.18470 11
2024 HE1 HA 0.14610 12
2025 CZ CA -0.09440 13
2026 HZ HA 0.12800 14
2027 CE2 CA -0.18470 15
2028 HE2 HA 0.14610 16
2029 CD2 CA -0.13000 17
2030 HD2 HA 0.14080 18
2031 C C 0.76600 19
2032 OC1 O2 -0.80260 20
2033 OC2 O2 -0.80260 21
2034 [ bonds ]
2035 N H
2036 N CA
2037 CA HA
2038 CA CB
2039 CA C
2040 CB HB1
2041 CB HB2
2042 CB CG
2043 CG CD1
2044 CG CD2
2045 CD1 HD1
2046 CD1 CE1
2047 CE1 HE1
2048 CE1 CZ
2049 CZ HZ
2050 CZ CE2
2051 CE2 HE2
2052 CE2 CD2
2053 CD2 HD2
2054 C OC1
2055 C OC2
2056 -C N
2057 [ impropers ]
2058 -C CA N H
2059 CA OC1 C OC2
2060 CG CE2 CD2 HD2
2061 CZ CD2 CE2 HE2
2062 CE1 CE2 CZ HZ
2063 CD1 CZ CE1 HE1
2064 CG CE1 CD1 HD1
2065 CD1 CD2 CG CB
2067 [ CTYR ]
2068 [ atoms ]
2069 N N -0.38210 1
2070 H H 0.26810 2
2071 CA CT -0.20150 3
2072 HA H1 0.10920 4
2073 CB CT -0.07520 5
2074 HB1 HC 0.04900 6
2075 HB2 HC 0.04900 7
2076 CG CA 0.02430 8
2077 CD1 CA -0.19220 9
2078 HD1 HA 0.17800 10
2079 CE1 CA -0.24580 11
2080 HE1 HA 0.16730 12
2081 CZ C 0.33950 13
2082 OH OH -0.56430 14
2083 HH HO 0.40170 15
2084 CE2 CA -0.24580 16
2085 HE2 HA 0.16730 17
2086 CD2 CA -0.19220 18
2087 HD2 HA 0.17800 19
2088 C C 0.78170 20
2089 OC1 O2 -0.80700 21
2090 OC2 O2 -0.80700 22
2091 [ bonds ]
2092 N H
2093 N CA
2094 CA HA
2095 CA CB
2096 CA C
2097 CB HB1
2098 CB HB2
2099 CB CG
2100 CG CD1
2101 CG CD2
2102 CD1 HD1
2103 CD1 CE1
2104 CE1 HE1
2105 CE1 CZ
2106 CZ OH
2107 CZ CE2
2108 OH HH
2109 CE2 HE2
2110 CE2 CD2
2111 CD2 HD2
2112 C OC1
2113 C OC2
2114 -C N
2115 [ impropers ]
2116 -C CA N H
2117 CA OC1 C OC2
2118 CG CE2 CD2 HD2
2119 CZ CD2 CE2 HE2
2120 CD1 CZ CE1 HE1
2121 CG CE1 CD1 HD1
2122 CD1 CD2 CG CB
2123 CE1 CE2 CZ OH
2125 [ CGLU ]
2126 [ atoms ]
2127 N N -0.51920 1
2128 H H 0.30550 2
2129 CA CT -0.20590 3
2130 HA H1 0.13990 4
2131 CB CT 0.00710 5
2132 HB1 HC -0.00780 6
2133 HB2 HC -0.00780 7
2134 CG CT 0.06750 8
2135 HG1 HC -0.05480 9
2136 HG2 HC -0.05480 10
2137 CD C 0.81830 11
2138 OE1 O2 -0.82200 12
2139 OE2 O2 -0.82200 13
2140 C C 0.74200 14
2141 OC1 O2 -0.79300 15
2142 OC2 O2 -0.79300 16
2143 [ bonds ]
2144 N H
2145 N CA
2146 CA HA
2147 CA CB
2148 CA C
2149 CB HB1
2150 CB HB2
2151 CB CG
2152 CG HG1
2153 CG HG2
2154 CG CD
2155 CD OE1
2156 CD OE2
2157 C OC1
2158 C OC2
2159 -C N
2160 [ impropers ]
2161 -C CA N H
2162 CA OC1 C OC2
2163 CG OE1 CD OE2
2165 [ CASP ]
2166 [ atoms ]
2167 N N -0.51920 1
2168 H H 0.30550 2
2169 CA CT -0.18170 3
2170 HA H1 0.10460 4
2171 CB CT -0.06770 5
2172 HB1 HC -0.02120 6
2173 HB2 HC -0.02120 7
2174 CG C 0.88510 8
2175 OD1 O2 -0.81620 9
2176 OD2 O2 -0.81620 10
2177 C C 0.72560 11
2178 OC1 O2 -0.78870 12
2179 OC2 O2 -0.78870 13
2180 [ bonds ]
2181 N H
2182 N CA
2183 CA HA
2184 CA CB
2185 CA C
2186 CB HB1
2187 CB HB2
2188 CB CG
2189 CG OD1
2190 CG OD2
2191 C OC1
2192 C OC2
2193 -C N
2194 [ impropers ]
2195 -C CA N H
2196 CA OC1 C OC2
2197 CB OD1 CG OD2
2199 [ CLYS ]
2200 [ atoms ]
2201 N N -0.34810 1
2202 H H 0.27640 2
2203 CA CT -0.29030 3
2204 HA H1 0.14380 4
2205 CB CT -0.05380 5
2206 HB1 HC 0.04820 6
2207 HB2 HC 0.04820 7
2208 CG CT 0.02270 8
2209 HG1 HC 0.01340 9
2210 HG2 HC 0.01340 10
2211 CD CT -0.03920 11
2212 HD1 HC 0.06110 12
2213 HD2 HC 0.06110 13
2214 CE CT -0.01760 14
2215 HE1 HP 0.11210 15
2216 HE2 HP 0.11210 16
2217 NZ N3 -0.37410 17
2218 HZ1 H 0.33740 18
2219 HZ2 H 0.33740 19
2220 HZ3 H 0.33740 20
2221 C C 0.84880 21
2222 OC1 O2 -0.82520 22
2223 OC2 O2 -0.82520 23
2224 [ bonds ]
2225 N H
2226 N CA
2227 CA HA
2228 CA CB
2229 CA C
2230 CB HB1
2231 CB HB2
2232 CB CG
2233 CG HG1
2234 CG HG2
2235 CG CD
2236 CD HD1
2237 CD HD2
2238 CD CE
2239 CE HE1
2240 CE HE2
2241 CE NZ
2242 NZ HZ1
2243 NZ HZ2
2244 NZ HZ3
2245 C OC1
2246 C OC2
2247 -C N
2248 [ impropers ]
2249 -C CA N H
2250 CA OC1 C OC2
2252 [ CPRO ]
2253 [ atoms ]
2254 N N -0.28020 1
2255 CD CT 0.04340 2
2256 HD1 H1 0.03310 3
2257 HD2 H1 0.03310 4
2258 CG CT 0.04660 5
2259 HG1 HC 0.01720 6
2260 HG2 HC 0.01720 7
2261 CB CT -0.05430 8
2262 HB1 HC 0.03810 9
2263 HB2 HC 0.03810 10
2264 CA CT -0.13360 11
2265 HA H1 0.07760 12
2266 C C 0.66310 13
2267 OC1 O2 -0.76970 14
2268 OC2 O2 -0.76970 15
2269 [ bonds ]
2270 N CD
2271 N CA
2272 CD HD1
2273 CD HD2
2274 CD CG
2275 CG HG1
2276 CG HG2
2277 CG CB
2278 CB HB1
2279 CB HB2
2280 CB CA
2281 CA HA
2282 CA C
2283 C OC1
2284 C OC2
2285 -C N
2286 [ impropers ]
2287 CA OC1 C OC2
2288 -C CD N CA
2290 [ CCYS ]
2291 [ atoms ]
2292 N N -0.38210 1
2293 H H 0.26810 2
2294 CA CT -0.16350 3
2295 HA H1 0.13960 4
2296 CB CT -0.19960 5
2297 HB1 H1 0.14370 6
2298 HB2 H1 0.14370 7
2299 SG SH -0.31020 8
2300 HG HS 0.20680 9
2301 C C 0.74970 10
2302 OC1 O2 -0.79810 11
2303 OC2 O2 -0.79810 12
2304 [ bonds ]
2305 N H
2306 N CA
2307 CA HA
2308 CA CB
2309 CA C
2310 CB HB1
2311 CB HB2
2312 CB SG
2313 SG HG
2314 C OC1
2315 C OC2
2316 -C N
2317 [ impropers ]
2318 -C CA N H
2319 CA OC1 C OC2
2321 [ CCYX ]
2322 [ atoms ]
2323 N N -0.38210 1
2324 H H 0.26810 2
2325 CA CT -0.13180 3
2326 HA H1 0.09380 4
2327 CB CT -0.19430 5
2328 HB1 H1 0.12280 6
2329 HB2 H1 0.12280 7
2330 SG S -0.05290 8
2331 C C 0.76180 9
2332 OC1 O2 -0.80410 10
2333 OC2 O2 -0.80410 11
2334 [ bonds ]
2335 N H
2336 N CA
2337 CA HA
2338 CA CB
2339 CA C
2340 CB HB1
2341 CB HB2
2342 CB SG
2343 C OC1
2344 C OC2
2345 -C N
2346 [ impropers ]
2347 -C CA N H
2348 CA OC1 C OC2
2350 [ CMET ]
2351 [ atoms ]
2352 N N -0.38210 1
2353 H H 0.26810 2
2354 CA CT -0.25970 3
2355 HA H1 0.12770 4
2356 CB CT -0.02360 5
2357 HB1 HC 0.04800 6
2358 HB2 HC 0.04800 7
2359 CG CT 0.04920 8
2360 HG1 H1 0.03170 9
2361 HG2 H1 0.03170 10
2362 SD S -0.26920 11
2363 CE CT -0.03760 12
2364 HE1 H1 0.06250 13
2365 HE2 H1 0.06250 14
2366 HE3 H1 0.06250 15
2367 C C 0.80130 16
2368 OC1 O2 -0.81050 17
2369 OC2 O2 -0.81050 18
2370 [ bonds ]
2371 N H
2372 N CA
2373 CA HA
2374 CA CB
2375 CA C
2376 CB HB1
2377 CB HB2
2378 CB CG
2379 CG HG1
2380 CG HG2
2381 CG SD
2382 SD CE
2383 CE HE1
2384 CE HE2
2385 CE HE3
2386 C OC1
2387 C OC2
2388 -C N
2389 [ impropers ]
2390 -C CA N H
2391 CA OC1 C OC2
2393 ; N-terminal AA's
2395 [ NALA ]
2396 [ atoms ]
2397 N N3 0.14140 1
2398 H1 H 0.19970 2
2399 H2 H 0.19970 3
2400 H3 H 0.19970 4
2401 CA CT 0.09620 5
2402 HA HP 0.08890 6
2403 CB CT -0.05970 7
2404 HB1 HC 0.03000 8
2405 HB2 HC 0.03000 9
2406 HB3 HC 0.03000 10
2407 C C 0.61630 11
2408 O O -0.57220 12
2409 [ bonds ]
2410 N H1
2411 N H2
2412 N H3
2413 N CA
2414 CA HA
2415 CA CB
2416 CA C
2417 CB HB1
2418 CB HB2
2419 CB HB3
2420 C O
2421 C +N
2422 [ impropers ]
2423 CA +N C O
2425 [ NGLY ]
2426 [ atoms ]
2427 N N3 0.29430 1
2428 H1 H 0.16420 2
2429 H2 H 0.16420 3
2430 H3 H 0.16420 4
2431 CA CT -0.01000 5
2432 HA1 HP 0.08950 6
2433 HA2 HP 0.08950 7
2434 C C 0.61630 8
2435 O O -0.57220 9
2436 [ bonds ]
2437 N H1
2438 N H2
2439 N H3
2440 N CA
2441 CA HA1
2442 CA HA2
2443 CA C
2444 C O
2445 C +N
2446 [ impropers ]
2447 CA +N C O
2449 [ NSER ]
2450 [ atoms ]
2451 N N3 0.18490 1
2452 H1 H 0.18980 2
2453 H2 H 0.18980 3
2454 H3 H 0.18980 4
2455 CA CT 0.05670 5
2456 HA HP 0.07820 6
2457 CB CT 0.25960 7
2458 HB1 H1 0.02730 8
2459 HB2 H1 0.02730 9
2460 OG OH -0.67140 10
2461 HG HO 0.42390 11
2462 C C 0.61630 12
2463 O O -0.57220 13
2464 [ bonds ]
2465 N H1
2466 N H2
2467 N H3
2468 N CA
2469 CA HA
2470 CA CB
2471 CA C
2472 CB HB1
2473 CB HB2
2474 CB OG
2475 OG HG
2476 C O
2477 C +N
2478 [ impropers ]
2479 CA +N C O
2481 [ NTHR ]
2482 [ atoms ]
2483 N N3 0.18120 1
2484 H1 H 0.19340 2
2485 H2 H 0.19340 3
2486 H3 H 0.19340 4
2487 CA CT 0.00340 5
2488 HA HP 0.10870 6
2489 CB CT 0.45140 7
2490 HB H1 -0.03230 8
2491 CG2 CT -0.25540 9
2492 HG21 HC 0.06270 10
2493 HG22 HC 0.06270 11
2494 HG23 HC 0.06270 12
2495 OG1 OH -0.67640 13
2496 HG1 HO 0.40700 14
2497 C C 0.61630 15
2498 O O -0.57220 16
2499 [ bonds ]
2500 N H1
2501 N H2
2502 N H3
2503 N CA
2504 CA HA
2505 CA CB
2506 CA C
2507 CB HB
2508 CB CG2
2509 CB OG1
2510 CG2 HG21
2511 CG2 HG22
2512 CG2 HG23
2513 OG1 HG1
2514 C O
2515 C +N
2516 [ impropers ]
2517 CA +N C O
2519 [ NLEU ]
2520 [ atoms ]
2521 N N3 0.10100 1
2522 H1 H 0.21480 2
2523 H2 H 0.21480 3
2524 H3 H 0.21480 4
2525 CA CT 0.01040 5
2526 HA HP 0.10530 6
2527 CB CT -0.02440 7
2528 HB1 HC 0.02560 8
2529 HB2 HC 0.02560 9
2530 CG CT 0.34210 10
2531 HG HC -0.03800 11
2532 CD1 CT -0.41060 12
2533 HD11 HC 0.09800 13
2534 HD12 HC 0.09800 14
2535 HD13 HC 0.09800 15
2536 CD2 CT -0.41040 16
2537 HD21 HC 0.09800 17
2538 HD22 HC 0.09800 18
2539 HD23 HC 0.09800 19
2540 C C 0.61230 20
2541 O O -0.57130 21
2542 [ bonds ]
2543 N H1
2544 N H2
2545 N H3
2546 N CA
2547 CA HA
2548 CA CB
2549 CA C
2550 CB HB1
2551 CB HB2
2552 CB CG
2553 CG HG
2554 CG CD1
2555 CG CD2
2556 CD1 HD11
2557 CD1 HD12
2558 CD1 HD13
2559 CD2 HD21
2560 CD2 HD22
2561 CD2 HD23
2562 C O
2563 C +N
2564 [ impropers ]
2565 CA +N C O
2567 [ NILE ]
2568 [ atoms ]
2569 N N3 0.03110 1
2570 H1 H 0.23290 2
2571 H2 H 0.23290 3
2572 H3 H 0.23290 4
2573 CA CT 0.02570 5
2574 HA HP 0.10310 6
2575 CB CT 0.18850 7
2576 HB HC 0.02130 8
2577 CG2 CT -0.37200 9
2578 HG21 HC 0.09470 10
2579 HG22 HC 0.09470 11
2580 HG23 HC 0.09470 12
2581 CG1 CT -0.03870 13
2582 HG11 HC 0.02010 14
2583 HG12 HC 0.02010 15
2584 CD CT -0.09080 16
2585 HD1 HC 0.02260 17
2586 HD2 HC 0.02260 18
2587 HD3 HC 0.02260 19
2588 C C 0.61230 20
2589 O O -0.57130 21
2590 [ bonds ]
2591 N H1
2592 N H2
2593 N H3
2594 N CA
2595 CA HA
2596 CA CB
2597 CA C
2598 CB HB
2599 CB CG2
2600 CB CG1
2601 CG2 HG21
2602 CG2 HG22
2603 CG2 HG23
2604 CG1 HG11
2605 CG1 HG12
2606 CG1 CD
2607 CD HD1
2608 CD HD2
2609 CD HD3
2610 C O
2611 C +N
2612 [ impropers ]
2613 CA +N C O
2615 [ NVAL ]
2616 [ atoms ]
2617 N N3 0.05770 1
2618 H1 H 0.22720 2
2619 H2 H 0.22720 3
2620 H3 H 0.22720 4
2621 CA CT -0.00540 5
2622 HA HP 0.10930 6
2623 CB CT 0.31960 7
2624 HB HC -0.02210 8
2625 CG1 CT -0.31290 9
2626 HG11 HC 0.07350 10
2627 HG12 HC 0.07350 11
2628 HG13 HC 0.07350 12
2629 CG2 CT -0.31290 13
2630 HG21 HC 0.07350 14
2631 HG22 HC 0.07350 15
2632 HG23 HC 0.07350 16
2633 C C 0.61630 17
2634 O O -0.57220 18
2635 [ bonds ]
2636 N H1
2637 N H2
2638 N H3
2639 N CA
2640 CA HA
2641 CA CB
2642 CA C
2643 CB HB
2644 CB CG1
2645 CB CG2
2646 CG1 HG11
2647 CG1 HG12
2648 CG1 HG13
2649 CG2 HG21
2650 CG2 HG22
2651 CG2 HG23
2652 C O
2653 C +N
2654 [ impropers ]
2655 CA +N C O
2657 [ NASN ]
2658 [ atoms ]
2659 N N3 0.18010 1
2660 H1 H 0.19210 2
2661 H2 H 0.19210 3
2662 H3 H 0.19210 4
2663 CA CT 0.03680 5
2664 HA HP 0.12310 6
2665 CB CT -0.02830 7
2666 HB1 HC 0.05150 8
2667 HB2 HC 0.05150 9
2668 CG C 0.58330 10
2669 OD1 O -0.57440 11
2670 ND2 N -0.86340 12
2671 HD21 H 0.40970 13
2672 HD22 H 0.40970 14
2673 C C 0.61630 15
2674 O O -0.57220 16
2675 [ bonds ]
2676 N H1
2677 N H2
2678 N H3
2679 N CA
2680 CA HA
2681 CA CB
2682 CA C
2683 CB HB1
2684 CB HB2
2685 CB CG
2686 CG OD1
2687 CG ND2
2688 ND2 HD21
2689 ND2 HD22
2690 C O
2691 C +N
2692 [ impropers ]
2693 CA +N C O
2694 CB ND2 CG OD1
2695 CG HD21 ND2 HD22
2697 [ NGLN ]
2698 [ atoms ]
2699 N N3 0.14930 1
2700 H1 H 0.19960 2
2701 H2 H 0.19960 3
2702 H3 H 0.19960 4
2703 CA CT 0.05360 5
2704 HA HP 0.10150 6
2705 CB CT 0.06510 7
2706 HB1 HC 0.00500 8
2707 HB2 HC 0.00500 9
2708 CG CT -0.09030 10
2709 HG1 HC 0.03310 11
2710 HG2 HC 0.03310 12
2711 CD C 0.73540 13
2712 OE1 O -0.61330 14
2713 NE2 N -1.00310 15
2714 HE21 H 0.44290 16
2715 HE22 H 0.44290 17
2716 C C 0.61230 18
2717 O O -0.57130 19
2718 [ bonds ]
2719 N H1
2720 N H2
2721 N H3
2722 N CA
2723 CA HA
2724 CA CB
2725 CA C
2726 CB HB1
2727 CB HB2
2728 CB CG
2729 CG HG1
2730 CG HG2
2731 CG CD
2732 CD OE1
2733 CD NE2
2734 NE2 HE21
2735 NE2 HE22
2736 C O
2737 C +N
2738 [ impropers ]
2739 CA +N C O
2740 CG NE2 CD OE1
2741 CD HE21 NE2 HE22
2743 [ NARG ]
2744 [ atoms ]
2745 N N3 0.13050 1
2746 H1 H 0.20830 2
2747 H2 H 0.20830 3
2748 H3 H 0.20830 4
2749 CA CT -0.02230 5
2750 HA HP 0.12420 6
2751 CB CT 0.01180 7
2752 HB1 HC 0.02260 8
2753 HB2 HC 0.02260 9
2754 CG CT 0.02360 10
2755 HG1 HC 0.03090 11
2756 HG2 HC 0.03090 12
2757 CD CT 0.09350 13
2758 HD1 H1 0.05270 14
2759 HD2 H1 0.05270 15
2760 NE N2 -0.56500 16
2761 HE H 0.35920 17
2762 CZ CA 0.82810 18
2763 NH1 N2 -0.86930 19
2764 HH11 H 0.44940 20
2765 HH12 H 0.44940 21
2766 NH2 N2 -0.86930 22
2767 HH21 H 0.44940 23
2768 HH22 H 0.44940 24
2769 C C 0.72140 25
2770 O O -0.60130 26
2771 [ bonds ]
2772 N H1
2773 N H2
2774 N H3
2775 N CA
2776 CA HA
2777 CA CB
2778 CA C
2779 CB HB1
2780 CB HB2
2781 CB CG
2782 CG HG1
2783 CG HG2
2784 CG CD
2785 CD HD1
2786 CD HD2
2787 CD NE
2788 NE HE
2789 NE CZ
2790 CZ NH1
2791 CZ NH2
2792 NH1 HH11
2793 NH1 HH12
2794 NH2 HH21
2795 NH2 HH22
2796 C O
2797 C +N
2798 [ impropers ]
2799 CA +N C O
2800 NE NH1 CZ NH2
2801 CD CZ NE HE
2802 CZ HH11 NH1 HH12
2803 CZ HH21 NH2 HH22
2805 [ NHID ]
2806 [ atoms ]
2807 N N3 0.15420 1
2808 H1 H 0.19630 2
2809 H2 H 0.19630 3
2810 H3 H 0.19630 4
2811 CA CT 0.09640 5
2812 HA HP 0.09580 6
2813 CB CT 0.02590 7
2814 HB1 HC 0.02090 8
2815 HB2 HC 0.02090 9
2816 CG CC -0.03990 10
2817 ND1 NA -0.38190 11
2818 HD1 H 0.36320 12
2819 CE1 CR 0.21270 13
2820 HE1 H5 0.13850 14
2821 NE2 NB -0.57110 15
2822 CD2 CV 0.10460 16
2823 HD2 H4 0.12990 17
2824 C C 0.61230 18
2825 O O -0.57130 19
2826 [ bonds ]
2827 N H1
2828 N H2
2829 N H3
2830 N CA
2831 CA HA
2832 CA CB
2833 CA C
2834 CB HB1
2835 CB HB2
2836 CB CG
2837 CG ND1
2838 CG CD2
2839 ND1 HD1
2840 ND1 CE1
2841 CE1 HE1
2842 CE1 NE2
2843 NE2 CD2
2844 CD2 HD2
2845 C O
2846 C +N
2847 [ impropers ]
2848 CA +N C O
2849 CG CE1 ND1 HD1
2850 CG NE2 CD2 HD2
2851 ND1 NE2 CE1 HE1
2852 ND1 CD2 CG CB
2854 [ NHIE ]
2855 [ atoms ]
2856 N N3 0.14720 1
2857 H1 H 0.20160 2
2858 H2 H 0.20160 3
2859 H3 H 0.20160 4
2860 CA CT 0.02360 5
2861 HA HP 0.13800 6
2862 CB CT 0.04890 7
2863 HB1 HC 0.02230 8
2864 HB2 HC 0.02230 9
2865 CG CC 0.17400 10
2866 ND1 NB -0.55790 11
2867 CE1 CR 0.18040 12
2868 HE1 H5 0.13970 13
2869 NE2 NA -0.27810 14
2870 HE2 H 0.33240 15
2871 CD2 CW -0.23490 16
2872 HD2 H4 0.19630 17
2873 C C 0.61230 18
2874 O O -0.57130 19
2875 [ bonds ]
2876 N H1
2877 N H2
2878 N H3
2879 N CA
2880 CA HA
2881 CA CB
2882 CA C
2883 CB HB1
2884 CB HB2
2885 CB CG
2886 CG ND1
2887 CG CD2
2888 ND1 CE1
2889 CE1 HE1
2890 CE1 NE2
2891 NE2 HE2
2892 NE2 CD2
2893 CD2 HD2
2894 C O
2895 C +N
2896 [ impropers ]
2897 CA +N C O
2898 CE1 CD2 NE2 HE2
2899 CG NE2 CD2 HD2
2900 ND1 NE2 CE1 HE1
2901 ND1 CD2 CG CB
2903 [ NHIP ]
2904 [ atoms ]
2905 N N3 0.25600 1
2906 H1 H 0.17040 2
2907 H2 H 0.17040 3
2908 H3 H 0.17040 4
2909 CA CT 0.05810 5
2910 HA HP 0.10470 6
2911 CB CT 0.04840 7
2912 HB1 HC 0.05310 8
2913 HB2 HC 0.05310 9
2914 CG CC -0.02360 10
2915 ND1 NA -0.15100 11
2916 HD1 H 0.38210 12
2917 CE1 CR -0.00110 13
2918 HE1 H5 0.26450 14
2919 NE2 NA -0.17390 15
2920 HE2 H 0.39210 16
2921 CD2 CW -0.14330 17
2922 HD2 H4 0.24950 18
2923 C C 0.72140 19
2924 O O -0.60130 20
2925 [ bonds ]
2926 N H1
2927 N H2
2928 N H3
2929 N CA
2930 CA HA
2931 CA CB
2932 CA C
2933 CB HB1
2934 CB HB2
2935 CB CG
2936 CG ND1
2937 CG CD2
2938 ND1 HD1
2939 ND1 CE1
2940 CE1 HE1
2941 CE1 NE2
2942 NE2 HE2
2943 NE2 CD2
2944 CD2 HD2
2945 C O
2946 C +N
2947 [ impropers ]
2948 CA +N C O
2949 CG CE1 ND1 HD1
2950 CE1 CD2 NE2 HE2
2951 CG NE2 CD2 HD2
2952 ND1 NE2 CE1 HE1
2953 ND1 CD2 CG CB
2955 [ NTRP ]
2956 [ atoms ]
2957 N N3 0.19130 1
2958 H1 H 0.18880 2
2959 H2 H 0.18880 3
2960 H3 H 0.18880 4
2961 CA CT 0.04210 5
2962 HA HP 0.11620 6
2963 CB CT 0.05430 7
2964 HB1 HC 0.02220 8
2965 HB2 HC 0.02220 9
2966 CG C* -0.16540 10
2967 CD1 CW -0.17880 11
2968 HD1 H4 0.21950 12
2969 NE1 NA -0.34440 13
2970 HE1 H 0.34120 14
2971 CE2 CN 0.15750 15
2972 CZ2 CA -0.27100 16
2973 HZ2 HA 0.15890 17
2974 CH2 CA -0.10800 18
2975 HH2 HA 0.14110 19
2976 CZ3 CA -0.20340 20
2977 HZ3 HA 0.14580 21
2978 CE3 CA -0.22650 22
2979 HE3 HA 0.16460 23
2980 CD2 CB 0.11320 24
2981 C C 0.61230 25
2982 O O -0.57130 26
2983 [ bonds ]
2984 N H1
2985 N H2
2986 N H3
2987 N CA
2988 CA HA
2989 CA CB
2990 CA C
2991 CB HB1
2992 CB HB2
2993 CB CG
2994 CG CD1
2995 CG CD2
2996 CD1 HD1
2997 CD1 NE1
2998 NE1 HE1
2999 NE1 CE2
3000 CE2 CZ2
3001 CE2 CD2
3002 CZ2 HZ2
3003 CZ2 CH2
3004 CH2 HH2
3005 CH2 CZ3
3006 CZ3 HZ3
3007 CZ3 CE3
3008 CE3 HE3
3009 CE3 CD2
3010 C O
3011 C +N
3012 [ impropers ]
3013 CA +N C O
3014 CD1 CE2 NE1 HE1
3015 CE2 CH2 CZ2 HZ2
3016 CZ2 CZ3 CH2 HH2
3017 CH2 CE3 CZ3 HZ3
3018 CZ3 CD2 CE3 HE3
3019 CG NE1 CD1 HD1
3020 CD1 CG CB CD2
3022 [ NPHE ]
3023 [ atoms ]
3024 N N3 0.17370 1
3025 H1 H 0.19210 2
3026 H2 H 0.19210 3
3027 H3 H 0.19210 4
3028 CA CT 0.07330 5
3029 HA HP 0.10410 6
3030 CB CT 0.03300 7
3031 HB1 HC 0.01040 8
3032 HB2 HC 0.01040 9
3033 CG CA 0.00310 10
3034 CD1 CA -0.13920 11
3035 HD1 HA 0.13740 12
3036 CE1 CA -0.16020 13
3037 HE1 HA 0.14330 14
3038 CZ CA -0.12080 15
3039 HZ HA 0.13290 16
3040 CE2 CA -0.16030 17
3041 HE2 HA 0.14330 18
3042 CD2 CA -0.13910 19
3043 HD2 HA 0.13740 20
3044 C C 0.61230 21
3045 O O -0.57130 22
3046 [ bonds ]
3047 N H1
3048 N H2
3049 N H3
3050 N CA
3051 CA HA
3052 CA CB
3053 CA C
3054 CB HB1
3055 CB HB2
3056 CB CG
3057 CG CD1
3058 CG CD2
3059 CD1 HD1
3060 CD1 CE1
3061 CE1 HE1
3062 CE1 CZ
3063 CZ HZ
3064 CZ CE2
3065 CE2 HE2
3066 CE2 CD2
3067 CD2 HD2
3068 C O
3069 C +N
3070 [ impropers ]
3071 CA +N C O
3072 CG CE2 CD2 HD2
3073 CZ CD2 CE2 HE2
3074 CE1 CE2 CZ HZ
3075 CD1 CZ CE1 HE1
3076 CG CE1 CD1 HD1
3077 CD1 CD2 CG CB
3079 [ NTYR ]
3080 [ atoms ]
3081 N N3 0.19400 1
3082 H1 H 0.18730 2
3083 H2 H 0.18730 3
3084 H3 H 0.18730 4
3085 CA CT 0.05700 5
3086 HA HP 0.09830 6
3087 CB CT 0.06590 7
3088 HB1 HC 0.01020 8
3089 HB2 HC 0.01020 9
3090 CG CA -0.02050 10
3091 CD1 CA -0.20020 11
3092 HD1 HA 0.17200 12
3093 CE1 CA -0.22390 13
3094 HE1 HA 0.16500 14
3095 CZ C 0.31390 15
3096 OH OH -0.55780 16
3097 HH HO 0.40010 17
3098 CE2 CA -0.22390 18
3099 HE2 HA 0.16500 19
3100 CD2 CA -0.20020 20
3101 HD2 HA 0.17200 21
3102 C C 0.61230 22
3103 O O -0.57130 23
3104 [ bonds ]
3105 N H1
3106 N H2
3107 N H3
3108 N CA
3109 CA HA
3110 CA CB
3111 CA C
3112 CB HB1
3113 CB HB2
3114 CB CG
3115 CG CD1
3116 CG CD2
3117 CD1 HD1
3118 CD1 CE1
3119 CE1 HE1
3120 CE1 CZ
3121 CZ OH
3122 CZ CE2
3123 OH HH
3124 CE2 HE2
3125 CE2 CD2
3126 CD2 HD2
3127 C O
3128 C +N
3129 [ impropers ]
3130 CA +N C O
3131 CG CE2 CD2 HD2
3132 CZ CD2 CE2 HE2
3133 CD1 CZ CE1 HE1
3134 CG CE1 CD1 HD1
3135 CD1 CD2 CG CB
3136 CE1 CE2 CZ OH
3139 [ NGLU ]
3140 [ atoms ]
3141 N N3 0.00170 1
3142 H1 H 0.23910 2
3143 H2 H 0.23910 3
3144 H3 H 0.23910 4
3145 CA CT 0.05880 5
3146 HA HP 0.12020 6
3147 CB CT 0.09090 7
3148 HB1 HC -0.02320 8
3149 HB2 HC -0.02320 9
3150 CG CT -0.02360 10
3151 HG1 HC -0.03150 11
3152 HG2 HC -0.03150 12
3153 CD C 0.80870 13
3154 OE1 O2 -0.81890 14
3155 OE2 O2 -0.81890 15
3156 C C 0.56210 16
3157 O O -0.58890 17
3158 [ bonds ]
3159 N H1
3160 N H2
3161 N H3
3162 N CA
3163 CA HA
3164 CA CB
3165 CA C
3166 CB HB1
3167 CB HB2
3168 CB CG
3169 CG HG1
3170 CG HG2
3171 CG CD
3172 CD OE1
3173 CD OE2
3174 C O
3175 C +N
3176 [ impropers ]
3177 CA +N C O
3178 CG OE1 CD OE2
3180 [ NASP ]
3181 [ atoms ]
3182 N N3 0.07820 1
3183 H1 H 0.22000 2
3184 H2 H 0.22000 3
3185 H3 H 0.22000 4
3186 CA CT 0.02920 5
3187 HA HP 0.11410 6
3188 CB CT -0.02350 7
3189 HB1 HC -0.01690 8
3190 HB2 HC -0.01690 9
3191 CG C 0.81940 10
3192 OD1 O2 -0.80840 11
3193 OD2 O2 -0.80840 12
3194 C C 0.56210 13
3195 O O -0.58890 14
3196 [ bonds ]
3197 N H1
3198 N H2
3199 N H3
3200 N CA
3201 CA HA
3202 CA CB
3203 CA C
3204 CB HB1
3205 CB HB2
3206 CB CG
3207 CG OD1
3208 CG OD2
3209 C O
3210 C +N
3211 [ impropers ]
3212 CA +N C O
3213 CB OD1 CG OD2
3215 [ NLYS ]
3216 [ atoms ]
3217 N N3 0.09660 1
3218 H1 H 0.21650 2
3219 H2 H 0.21650 3
3220 H3 H 0.21650 4
3221 CA CT -0.00150 5
3222 HA HP 0.11800 6
3223 CB CT 0.02120 7
3224 HB1 HC 0.02830 8
3225 HB2 HC 0.02830 9
3226 CG CT -0.00480 10
3227 HG1 HC 0.01210 11
3228 HG2 HC 0.01210 12
3229 CD CT -0.06080 13
3230 HD1 HC 0.06330 14
3231 HD2 HC 0.06330 15
3232 CE CT -0.01810 16
3233 HE1 HP 0.11710 17
3234 HE2 HP 0.11710 18
3235 NZ N3 -0.37640 19
3236 HZ1 H 0.33820 20
3237 HZ2 H 0.33820 21
3238 HZ3 H 0.33820 22
3239 C C 0.72140 23
3240 O O -0.60130 24
3241 [ bonds ]
3242 N H1
3243 N H2
3244 N H3
3245 N CA
3246 CA HA
3247 CA CB
3248 CA C
3249 CB HB1
3250 CB HB2
3251 CB CG
3252 CG HG1
3253 CG HG2
3254 CG CD
3255 CD HD1
3256 CD HD2
3257 CD CE
3258 CE HE1
3259 CE HE2
3260 CE NZ
3261 NZ HZ1
3262 NZ HZ2
3263 NZ HZ3
3264 C O
3265 C +N
3266 [ impropers ]
3267 CA +N C O
3269 [ NPRO ]
3270 [ atoms ]
3271 N N3 -0.20200 1
3272 H1 H 0.31200 2
3273 H2 H 0.31200 3
3274 CD CT -0.01200 4
3275 HD1 HP 0.10000 5
3276 HD2 HP 0.10000 6
3277 CG CT -0.12100 7
3278 HG1 HC 0.10000 8
3279 HG2 HC 0.10000 9
3280 CB CT -0.11500 10
3281 HB1 HC 0.10000 11
3282 HB2 HC 0.10000 12
3283 CA CT 0.10000 13
3284 HA HP 0.10000 14
3285 C C 0.52600 15
3286 O O -0.50000 16
3287 [ bonds ]
3288 N H1
3289 N H2
3290 N CD
3291 N CA
3292 CD HD1
3293 CD HD2
3294 CD CG
3295 CG HG1
3296 CG HG2
3297 CG CB
3298 CB HB1
3299 CB HB2
3300 CB CA
3301 CA HA
3302 CA C
3303 C O
3304 C +N
3305 [ impropers ]
3306 CA +N C O
3308 [ NCYS ]
3309 [ atoms ]
3310 N N3 0.13250 1
3311 H1 H 0.20230 2
3312 H2 H 0.20230 3
3313 H3 H 0.20230 4
3314 CA CT 0.09270 5
3315 HA HP 0.14110 6
3316 CB CT -0.11950 7
3317 HB1 H1 0.11880 8
3318 HB2 H1 0.11880 9
3319 SG SH -0.32980 10
3320 HG HS 0.19750 11
3321 C C 0.61230 12
3322 O O -0.57130 13
3323 [ bonds ]
3324 N H1
3325 N H2
3326 N H3
3327 N CA
3328 CA HA
3329 CA CB
3330 CA C
3331 CB HB1
3332 CB HB2
3333 CB SG
3334 SG HG
3335 C O
3336 C +N
3337 [ impropers ]
3338 CA +N C O
3340 [ NCYX ]
3341 [ atoms ]
3342 N N3 0.20690 1
3343 H1 H 0.18150 2
3344 H2 H 0.18150 3
3345 H3 H 0.18150 4
3346 CA CT 0.10550 5
3347 HA HP 0.09220 6
3348 CB CT -0.02770 7
3349 HB1 H1 0.06800 8
3350 HB2 H1 0.06800 9
3351 SG S -0.09840 10
3352 C C 0.61230 11
3353 O O -0.57130 12
3354 [ bonds ]
3355 N H1
3356 N H2
3357 N H3
3358 N CA
3359 CA HA
3360 CA CB
3361 CA C
3362 CB HB2
3363 CB HB1
3364 CB SG
3365 C O
3366 C +N
3367 [ impropers ]
3368 CA +N C O
3370 [ NMET ]
3371 [ atoms ]
3372 N N3 0.15920 1
3373 H1 H 0.19840 2
3374 H2 H 0.19840 3
3375 H3 H 0.19840 4
3376 CA CT 0.02210 5
3377 HA HP 0.11160 6
3378 CB CT 0.08650 7
3379 HB1 HC 0.01250 8
3380 HB2 HC 0.01250 9
3381 CG CT 0.03340 10
3382 HG1 H1 0.02920 11
3383 HG2 H1 0.02920 12
3384 SD S -0.27740 13
3385 CE CT -0.03410 14
3386 HE1 H1 0.05970 15
3387 HE2 H1 0.05970 16
3388 HE3 H1 0.05970 17
3389 C C 0.61230 18
3390 O O -0.57130 19
3391 [ bonds ]
3392 N H1
3393 N H2
3394 N H3
3395 N CA
3396 CA HA
3397 CA CB
3398 CA C
3399 CB HB1
3400 CB HB2
3401 CB CG
3402 CG HG1
3403 CG HG2
3404 CG SD
3405 SD CE
3406 CE HE1
3407 CE HE2
3408 CE HE3
3409 C O
3410 C +N
3411 [ impropers ]
3412 CA +N C O