| blob | 1288d1d1997a2e1addf91c94c15e3b025d14d3b5 |
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 0.076010 1
114 CH3 CT -0.190264 2
115 HH32 HC 0.076011 3
116 HH33 HC 0.076010 4
117 C C 0.512403 5
118 O O -0.550170 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 -0.423888 1
131 H H 0.290111 2
132 CH3 CT -0.054293 3
133 HH31 H1 0.062690 4
134 HH32 H1 0.062690 5
135 HH33 H1 0.062690 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 -0.404773 1
175 H H 0.294276 2
176 CA CT -0.027733 3
177 HA H1 0.120802 4
178 CB CT -0.229951 5
179 HB1 HC 0.077428 6
180 HB2 HC 0.077428 7
181 HB3 HC 0.077428 8
182 C C 0.570224 9
183 O O -0.555129 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 ] ; HAx atoms assigned new ff03 atom type
200 [ atoms ]
201 N N -0.374282 1
202 H H 0.253981 2
203 CA CT -0.128844 3
204 HA1 H0 0.088859 4
205 HA2 H0 0.088859 5
206 C C 0.580584 6
207 O O -0.509157 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
221 [ SER ]
222 [ atoms ]
223 N N -0.541430 1
224 H H 0.345415 2
225 CA CT 0.118140 3
226 HA H1 0.142177 4
227 CB CT 0.146998 5
228 HB1 H1 0.040081 6
229 HB2 H1 0.040081 7
230 OG OH -0.640312 8
231 HG HO 0.446255 9
232 C C 0.483424 10
233 O O -0.580829 11
234 [ bonds ]
235 N H
236 N CA
237 CA HA
238 CA CB
239 CA C
240 CB HB1
241 CB HB2
242 CB OG
243 OG HG
244 C O
245 -C N
246 [ impropers ]
247 -C CA N H
248 CA +N C O
250 [ THR ]
251 [ atoms ]
252 N N -0.245382 1
253 H H 0.255339 2
254 CA CT -0.271249 3
255 HA H1 0.163757 4
256 CB CT 0.237868 5
257 HB H1 0.044688 6
258 CG2 CT -0.176489 7
259 HG21 HC 0.060019 8
260 HG22 HC 0.060019 9
261 HG23 HC 0.060019 10
262 OG1 OH -0.601931 11
263 HG1 HO 0.405484 12
264 C C 0.559878 13
265 O O -0.552020 14
266 [ bonds ]
267 N H
268 N CA
269 CA HA
270 CA CB
271 CA C
272 CB HB
273 CB CG2
274 CB OG1
275 CG2 HG21
276 CG2 HG22
277 CG2 HG23
278 OG1 HG1
279 C O
280 -C N
281 [ impropers ]
282 -C CA N H
283 CA +N C O
285 [ LEU ]
286 [ atoms ]
287 N N -0.355153 1
288 H H 0.262417 2
289 CA CT -0.101497 3
290 HA H1 0.136951 4
291 CB CT -0.144399 5
292 HB1 HC 0.052533 6
293 HB2 HC 0.052533 7
294 CG CT 0.191982 8
295 HG HC 0.000825 9
296 CD1 CT -0.123036 10
297 HD11 HC 0.022376 11
298 HD12 HC 0.022376 12
299 HD13 HC 0.022376 13
300 CD2 CT -0.123036 14
301 HD21 HC 0.022376 15
302 HD22 HC 0.022376 16
303 HD23 HC 0.022376 17
304 C C 0.573471 18
305 O O -0.557847 19
306 [ bonds ]
307 N H
308 N CA
309 CA HA
310 CA CB
311 CA C
312 CB HB1
313 CB HB2
314 CB CG
315 CG HG
316 CG CD1
317 CG CD2
318 CD1 HD11
319 CD1 HD12
320 CD1 HD13
321 CD2 HD21
322 CD2 HD22
323 CD2 HD23
324 C O
325 -C N
326 [ impropers ]
327 -C CA N H
328 CA +N C O
330 [ ILE ]
331 [ atoms ]
332 N N -0.451047 1
333 H H 0.328831 2
334 CA CT -0.101874 3
335 HA H1 0.174193 4
336 CB CT 0.062238 5
337 HB HC 0.061662 6
338 CG2 CT -0.129989 7
339 HG21 HC 0.030227 8
340 HG22 HC 0.030227 9
341 HG23 HC 0.030227 10
342 CG1 CT 0.022230 11
343 HG11 HC 0.011551 12
344 HG12 HC 0.011551 13
345 CD CT -0.101251 14
346 HD1 HC 0.023792 15
347 HD2 HC 0.023792 16
348 HD3 HC 0.023792 17
349 C C 0.569383 18
350 O O -0.619535 19
351 [ bonds ]
352 N H
353 N CA
354 CA HA
355 CA CB
356 CA C
357 CB HB
358 CB CG2
359 CB CG1
360 CG2 HG21
361 CG2 HG22
362 CG2 HG23
363 CG1 HG11
364 CG1 HG12
365 CG1 CD
366 CD HD1
367 CD HD2
368 CD HD3
369 C O
370 -C N
371 [ impropers ]
372 -C CA N H
373 CA +N C O
375 [ VAL ]
376 [ atoms ]
377 N N -0.450087 1
378 H H 0.440048 2
379 CA CT -0.051858 3
380 HA H1 -0.026204 4
381 CB CT 0.395217 5
382 HB HC -0.115672 6
383 CG1 CT -0.090132 7
384 HG11 HC -0.008985 8
385 HG12 HC -0.008985 9
386 HG13 HC -0.008985 10
387 CG2 CT -0.090132 11
388 HG21 HC -0.008985 12
389 HG22 HC -0.008985 13
390 HG23 HC -0.008985 14
391 C C 0.447359 15
392 O O -0.404629 16
393 [ bonds ]
394 N H
395 N CA
396 CA HA
397 CA CB
398 CA C
399 CB HB
400 CB CG1
401 CB CG2
402 CG1 HG11
403 CG1 HG12
404 CG1 HG13
405 CG2 HG21
406 CG2 HG22
407 CG2 HG23
408 C O
409 -C N
410 [ impropers ]
411 -C CA N H
412 CA +N C O
414 [ ASN ]
415 [ atoms ]
416 N N -0.430106 1
417 H H 0.254543 2
418 CA CT 0.044609 3
419 HA H1 0.059601 4
420 CB CT -0.093650 5
421 HB1 HC 0.043321 6
422 HB2 HC 0.043321 7
423 CG C 0.583519 8
424 OD1 O -0.526813 9
425 ND2 N -0.781735 10
426 HD21 H 0.355079 11
427 HD22 H 0.355079 12
428 C C 0.617141 13
429 O O -0.523909 14
430 [ bonds ]
431 N H
432 N CA
433 CA HA
434 CA CB
435 CA C
436 CB HB1
437 CB HB2
438 CB CG
439 CG OD1
440 CG ND2
441 ND2 HD21
442 ND2 HD22
443 C O
444 -C N
445 [ impropers ]
446 -C CA N H
447 CA +N C O
448 CB ND2 CG OD1
449 CG HD21 ND2 HD22
451 [ GLN ]
452 [ atoms ]
453 N N -0.387353 1
454 H H 0.300605 2
455 CA CT 0.037470 3
456 HA H1 0.152255 4
457 CB CT -0.032112 5
458 HB1 HC 0.030995 6
459 HB2 HC 0.030995 7
460 CG CT -0.020264 8
461 HG1 HC 0.030791 9
462 HG2 HC 0.030791 10
463 CD C 0.667812 11
464 OE1 O -0.628483 12
465 NE2 N -0.883393 13
466 HE21 H 0.408312 14
467 HE22 H 0.408312 15
468 C C 0.418577 16
469 O O -0.565310 17
470 [ bonds ]
471 N H
472 N CA
473 CA HA
474 CA CB
475 CA C
476 CB HB1
477 CB HB2
478 CB CG
479 CG HG1
480 CG HG2
481 CG CD
482 CD OE1
483 CD NE2
484 NE2 HE21
485 NE2 HE22
486 C O
487 -C N
488 [ impropers ]
489 -C CA N H
490 CA +N C O
491 CG NE2 CD OE1
492 CD HE21 NE2 HE22
494 [ ARG ]
495 [ atoms ]
496 N N -0.300879 1
497 H H 0.233693 2
498 CA CT -0.131381 3
499 HA H1 0.053266 4
500 CB CT 0.036707 5
501 HB1 HC 0.028012 6
502 HB2 HC 0.028012 7
503 CG CT 0.012454 8
504 HG1 HC 0.002964 9
505 HG2 HC 0.002964 10
506 CD CT 0.126329 11
507 HD1 H1 0.068148 12
508 HD2 H1 0.068148 13
509 NE N2 -0.464890 14
510 HE H 0.326274 15
511 CZ CA 0.565543 16
512 NH1 N2 -0.685774 17
513 HH11 H 0.391052 18
514 HH12 H 0.391052 19
515 NH2 N2 -0.685774 20
516 HH21 H 0.391052 21
517 HH22 H 0.391052 22
518 C C 0.730308 23
519 O O -0.578332 24
520 [ bonds ]
521 N H
522 N CA
523 CA HA
524 CA CB
525 CA C
526 CB HB1
527 CB HB2
528 CB CG
529 CG HG1
530 CG HG2
531 CG CD
532 CD HD1
533 CD HD2
534 CD NE
535 NE HE
536 NE CZ
537 CZ NH1
538 CZ NH2
539 NH1 HH11
540 NH1 HH12
541 NH2 HH21
542 NH2 HH22
543 C O
544 -C N
545 [ impropers ]
546 -C CA N H
547 CA +N C O
548 NE NH1 CZ NH2
549 CD CZ NE HE
550 CZ HH11 NH1 HH12
551 CZ HH21 NH2 HH22
553 [ HID ]
554 [ atoms ]
555 N N -0.506799 1
556 H H 0.351021 2
557 CA CT 0.119066 3
558 HA H1 0.137761 4
559 CB CT -0.122638 5
560 HB1 HC 0.086329 6
561 HB2 HC 0.086329 7
562 CG CC -0.001547 8
563 ND1 NA -0.205785 9
564 HD1 H 0.318273 10
565 CE1 CR 0.147273 11
566 HE1 H5 0.122182 12
567 NE2 NB -0.601482 13
568 CD2 CV 0.043744 14
569 HD2 H4 0.110157 15
570 C C 0.515947 16
571 O O -0.599831 17
572 [ bonds ]
573 N H
574 N CA
575 CA HA
576 CA CB
577 CA C
578 CB HB1
579 CB HB2
580 CB CG
581 CG ND1
582 CG CD2
583 ND1 HD1
584 ND1 CE1
585 CE1 HE1
586 CE1 NE2
587 NE2 CD2
588 CD2 HD2
589 C O
590 -C N
591 [ impropers ]
592 -C CA N H
593 CA +N C O
594 CG CE1 ND1 HD1
595 CG NE2 CD2 HD2
596 ND1 NE2 CE1 HE1
597 ND1 CD2 CG CB
599 [ HIE ]
600 [ atoms ]
601 N N -0.528120 1
602 H H 0.281695 2
603 CA CT 0.031249 3
604 HA H1 0.085175 4
605 CB CT -0.152267 5
606 HB1 HC 0.054608 6
607 HB2 HC 0.054608 7
608 CG CC 0.278406 8
609 ND1 NB -0.423316 9
610 CE1 CR 0.025960 10
611 HE1 H5 0.126832 11
612 NE2 NA -0.097984 12
613 HE2 H 0.266865 13
614 CD2 CW -0.297563 14
615 HD2 H4 0.160413 15
616 C C 0.662405 16
617 O O -0.528966 17
618 [ bonds ]
619 N H
620 N CA
621 CA HA
622 CA CB
623 CA C
624 CB HB2
625 CB HB1
626 CB CG
627 CG ND1
628 CG CD2
629 ND1 CE1
630 CE1 HE1
631 CE1 NE2
632 NE2 HE2
633 NE2 CD2
634 CD2 HD2
635 C O
636 -C N
637 [ impropers ]
638 -C CA N H
639 CA +N C O
640 CE1 CD2 NE2 HE2
641 CG NE2 CD2 HD2
642 ND1 NE2 CE1 HE1
643 ND1 CD2 CG CB
645 [ HIP ]
646 [ atoms ]
647 N N -0.424967 1
648 H H 0.285872 2
649 CA CT 0.375022 3
650 HA H1 -0.014621 4
651 CB CT -0.332123 5
652 HB1 HC 0.107725 6
653 HB2 HC 0.107725 7
654 CG CC 0.182399 8
655 ND1 NA -0.087602 9
656 HD1 H 0.305096 10
657 CE1 CR -0.013105 11
658 HE1 H5 0.230635 12
659 NE2 NA -0.148766 13
660 HE2 H 0.377295 14
661 CD2 CW -0.192052 15
662 HD2 H4 0.235237 16
663 C C 0.566646 17
664 O O -0.560417 18
665 [ bonds ]
666 N H
667 N CA
668 CA HA
669 CA CB
670 CA C
671 CB HB1
672 CB HB2
673 CB CG
674 CG ND1
675 CG CD2
676 ND1 HD1
677 ND1 CE1
678 CE1 HE1
679 CE1 NE2
680 NE2 HE2
681 NE2 CD2
682 CD2 HD2
683 C O
684 -C N
685 [ impropers ]
686 -C CA N H
687 CA +N C O
688 CG CE1 ND1 HD1
689 CE1 CD2 NE2 HE2
690 CG NE2 CD2 HD2
691 ND1 NE2 CE1 HE1
692 ND1 CD2 CG CB
694 [ TRP ]
695 [ atoms ]
696 N N -0.427579 1
697 H H 0.241716 2
698 CA CT -0.020082 3
699 HA H1 0.106629 4
700 CB CT -0.098364 5
701 HB1 HC 0.065424 6
702 HB2 HC 0.065424 7
703 CG C* -0.099797 8
704 CD1 CW -0.174053 9
705 HD1 H4 0.170633 10
706 NE1 NA -0.298433 11
707 HE1 H 0.322375 12
708 CE2 CN 0.141523 13
709 CZ2 CA -0.210701 14
710 HZ2 HA 0.125512 15
711 CH2 CA -0.133022 16
712 HH2 HA 0.119467 17
713 CZ3 CA -0.164054 18
714 HZ3 HA 0.119250 19
715 CE3 CA -0.153992 20
716 HE3 HA 0.123084 21
717 CD2 CB 0.089641 22
718 C C 0.584129 23
719 O O -0.494730 24
720 [ bonds ]
721 N H
722 N CA
723 CA HA
724 CA CB
725 CA C
726 CB HB1
727 CB HB2
728 CB CG
729 CG CD1
730 CG CD2
731 CD1 HD1
732 CD1 NE1
733 NE1 HE1
734 NE1 CE2
735 CE2 CZ2
736 CE2 CD2
737 CZ2 HZ2
738 CZ2 CH2
739 CH2 HH2
740 CH2 CZ3
741 CZ3 HZ3
742 CZ3 CE3
743 CE3 HE3
744 CE3 CD2
745 C O
746 -C N
747 [ impropers ]
748 -C CA N H
749 CA +N C O
750 CD1 CE2 NE1 HE1
751 CE2 CH2 CZ2 HZ2
752 CZ2 CZ3 CH2 HH2
753 CH2 CE3 CZ3 HZ3
754 CZ3 CD2 CE3 HE3
755 CG NE1 CD1 HD1
756 CD1 CG CB CD2
758 [ PHE ]
759 [ atoms ]
760 N N -0.371290 1
761 H H 0.234053 2
762 CA CT -0.030057 3
763 HA H1 0.102448 4
764 CB CT -0.098720 5
765 HB1 HC 0.060989 6
766 HB2 HC 0.060989 7
767 CG CA 0.021313 8
768 CD1 CA -0.083109 9
769 HD1 HA 0.098466 10
770 CE1 CA -0.156974 11
771 HE1 HA 0.123731 12
772 CZ CA -0.099824 13
773 HZ HA 0.114679 14
774 CE2 CA -0.156974 15
775 HE2 HA 0.123731 16
776 CD2 CA -0.083109 17
777 HD2 HA 0.098466 18
778 C C 0.547987 19
779 O O -0.506795 20
780 [ bonds ]
781 N H
782 N CA
783 CA HA
784 CA CB
785 CA C
786 CB HB1
787 CB HB2
788 CB CG
789 CG CD1
790 CG CD2
791 CD1 HD1
792 CD1 CE1
793 CE1 HE1
794 CE1 CZ
795 CZ HZ
796 CZ CE2
797 CE2 HE2
798 CE2 CD2
799 CD2 HD2
800 C O
801 -C N
802 [ impropers ]
803 -C CA N H
804 CA +N C O
805 CG CE2 CD2 HD2
806 CZ CD2 CE2 HE2
807 CE1 CE2 CZ HZ
808 CD1 CZ CE1 HE1
809 CG CE1 CD1 HD1
810 CD1 CD2 CG CB
812 [ TYR ]
813 [ atoms ]
814 N N -0.487560 1
815 H H 0.263521 2
816 CA CT 0.009614 3
817 HA H1 0.095501 4
818 CB CT -0.051853 5
819 HB1 HC 0.019145 6
820 HB2 HC 0.019145 7
821 CG CA 0.112601 8
822 CD1 CA -0.183461 9
823 HD1 HA 0.132715 10
824 CE1 CA -0.181823 11
825 HE1 HA 0.137303 12
826 CZ C 0.206277 13
827 OH OH -0.421233 14
828 HH HO 0.329691 15
829 CE2 CA -0.181823 16
830 HE2 HA 0.137303 17
831 CD2 CA -0.183461 18
832 HD2 HA 0.132715 19
833 C C 0.622290 20
834 O O -0.526607 21
835 [ bonds ]
836 N H
837 N CA
838 CA HA
839 CA CB
840 CA C
841 CB HB1
842 CB HB2
843 CB CG
844 CG CD1
845 CG CD2
846 CD1 HD1
847 CD1 CE1
848 CE1 HE1
849 CE1 CZ
850 CZ OH
851 CZ CE2
852 OH HH
853 CE2 HE2
854 CE2 CD2
855 CD2 HD2
856 C O
857 -C N
858 [ impropers ]
859 -C CA N H
860 CA +N C O
861 CG CE2 CD2 HD2
862 CZ CD2 CE2 HE2
863 CD1 CZ CE1 HE1
864 CG CE1 CD1 HD1
865 CD1 CD2 CG CB
866 CE1 CE2 CZ OH
868 [ GLU ]
869 [ atoms ]
870 N N -0.423392 1
871 H H 0.306811 2
872 CA CT 0.031633 3
873 HA H1 0.065100 4
874 CB CT 0.074772 5
875 HB1 HC -0.003535 6
876 HB2 HC -0.003535 7
877 CG CT -0.033909 8
878 HG1 HC -0.004135 9
879 HG2 HC -0.004135 10
880 CD C 0.765188 11
881 OE1 O2 -0.824035 12
882 OE2 O2 -0.824035 13
883 C C 0.469735 14
884 O O -0.592528 15
885 [ bonds ]
886 N H
887 N CA
888 CA HA
889 CA CB
890 CA C
891 CB HB1
892 CB HB2
893 CB CG
894 CG HG1
895 CG HG2
896 CG CD
897 CD OE1
898 CD OE2
899 C O
900 -C N
901 [ impropers ]
902 -C CA N H
903 CA +N C O
904 CG OE1 CD OE2
906 [ ASP ]
907 [ atoms ]
908 N N -0.558201 1
909 H H 0.319676 2
910 CA CT 0.007225 3
911 HA H1 0.082375 4
912 CB CT -0.047555 5
913 HB1 HC -0.014836 6
914 HB2 HC -0.014836 7
915 CG C 0.745168 8
916 OD1 O2 -0.730385 9
917 OD2 O2 -0.730385 10
918 C C 0.443199 11
919 O O -0.501445 12
920 [ bonds ]
921 N H
922 N CA
923 CA HA
924 CA CB
925 CA C
926 CB HB1
927 CB HB2
928 CB CG
929 CG OD1
930 CG OD2
931 C O
932 -C N
933 [ impropers ]
934 -C CA N H
935 CA +N C O
936 CB OD1 CG OD2
938 [ LYS ]
939 [ atoms ]
940 N N -0.435875 1
941 H H 0.251302 2
942 CA CT -0.038773 3
943 HA H1 0.129478 4
944 CB CT -0.108273 5
945 HB1 HC 0.045214 6
946 HB2 HC 0.045214 7
947 CG CT 0.033341 8
948 HG1 HC 0.010208 9
949 HG2 HC 0.010208 10
950 CD CT -0.047841 11
951 HD1 HC 0.070715 12
952 HD2 HC 0.070715 13
953 CE CT -0.069974 14
954 HE1 HP 0.119522 15
955 HE2 HP 0.119522 16
956 NZ N3 -0.250358 17
957 HZ1 H 0.294561 18
958 HZ2 H 0.294561 19
959 HZ3 H 0.294561 20
960 C C 0.725129 21
961 O O -0.563157 22
962 [ bonds ]
963 N H
964 N CA
965 CA HA
966 CA CB
967 CA C
968 CB HB1
969 CB HB2
970 CB CG
971 CG HG1
972 CG HG2
973 CG CD
974 CD HD1
975 CD HD2
976 CD CE
977 CE HE1
978 CE HE2
979 CE NZ
980 NZ HZ1
981 NZ HZ2
982 NZ HZ3
983 C O
984 -C N
985 [ impropers ]
986 -C CA N H
987 CA +N C O
989 [ ORN ] ; charges taken from amber99.prm of tinker 4.0
990 [ atoms ]
991 N N -0.34790 1
992 H H 0.27470 2
993 CA CT -0.24000 3
994 HA H1 0.14260 4
995 CB CT 0.00990 5
996 HB1 HC 0.03620 6
997 HB2 HC 0.03620 7
998 CG CT -0.02790 8
999 HG1 HC 0.06210 9
1000 HG2 HC 0.06210 10
1001 CD CT -0.01430 11
1002 HD1 HP 0.11350 12
1003 HD2 HP 0.11350 13
1004 NE N3 -0.38540 14
1005 HE1 H 0.34000 15
1006 HE2 H 0.34000 16
1007 HE3 H 0.34000 17
1008 C C 0.73410 18
1009 O O -0.58940 19
1010 [ bonds ]
1011 N H
1012 N CA
1013 CA HA
1014 CA CB
1015 CA C
1016 CB HB1
1017 CB HB2
1018 CB CG
1019 CG HG1
1020 CG HG2
1021 CG CD
1022 CD HD1
1023 CD HD2
1024 CD NE
1025 NE HE1
1026 NE HE2
1027 NE HE3
1028 C O
1029 -C N
1030 [ impropers ]
1031 -C CA N H
1032 CA +N C O
1034 [ DAB ] ; sidechain charges fit to maintain heavy atom charge group trend LYS -> ORN -> DAB
1035 [ atoms ]
1036 N N -0.34790 1
1037 H H 0.27470 2
1038 CA CT -0.24000 3
1039 HA H1 0.14260 4
1040 CB CT 0.02920 5
1041 HB1 HC 0.07470 6
1042 HB2 HC 0.07470 7
1043 CG CT -0.01430 8
1044 HG1 HP 0.11350 9
1045 HG2 HP 0.11350 10
1046 ND N3 -0.38540 11
1047 HD1 H 0.34000 12
1048 HD2 H 0.34000 13
1049 HD3 H 0.34000 14
1050 C C 0.73410 15
1051 O O -0.58940 16
1052 [ bonds ]
1053 N H
1054 N CA
1055 CA HA
1056 CA CB
1057 CA C
1058 CB HB1
1059 CB HB2
1060 CB CG
1061 CG HG1
1062 CG HG2
1063 CG ND
1064 ND HD1
1065 ND HD2
1066 ND HD3
1067 C O
1068 -C N
1069 [ impropers ]
1070 -C CA N H
1071 CA +N C O
1073 [ LYN ]
1074 [ atoms ]
1075 N N -0.453388 1
1076 H H 0.289695 2
1077 CA CT -0.024500 3
1078 HA H1 0.099553 4
1079 CB CT 0.035478 5
1080 HB1 HC 0.004797 6
1081 HB2 HC 0.004797 7
1082 CG CT -0.019962 8
1083 HG1 HC -0.015610 9
1084 HG2 HC -0.015610 10
1085 CD CT 0.041105 11
1086 HD1 HC 0.008304 12
1087 HD2 HC 0.008304 13
1088 CE CT 0.188382 14
1089 HE1 HP 0.016810 15
1090 HE2 HP 0.016810 16
1091 NZ N3 -0.894254 17
1092 HZ1 H 0.332053 18
1093 HZ2 H 0.332053 19
1094 C C 0.608464 20
1095 O O -0.563281 21
1096 [ bonds ]
1097 N H
1098 N CA
1099 CA HA
1100 CA CB
1101 CA C
1102 CB HB1
1103 CB HB2
1104 CB CG
1105 CG HG1
1106 CG HG2
1107 CG CD
1108 CD HD1
1109 CD HD2
1110 CD CE
1111 CE HE1
1112 CE HE2
1113 CE NZ
1114 NZ HZ1
1115 NZ HZ2
1116 C O
1117 -C N
1118 [ impropers ]
1119 -C CA N H
1120 CA +N C O
1122 [ PRO ]
1123 [ atoms ]
1124 N N -0.088116 1
1125 CD CT -0.011906 2
1126 HD1 H1 0.043951 3
1127 HD2 H1 0.043950 4
1128 CG CT 0.013059 5
1129 HG1 HC 0.019574 6
1130 HG2 HC 0.019574 7
1131 CB CT -0.003351 8
1132 HB1 HC 0.019352 9
1133 HB2 HC 0.019352 10
1134 CA CT -0.034577 11
1135 HA H1 0.059977 12
1136 C C 0.333720 13
1137 O O -0.434559 14
1138 [ bonds ]
1139 N CD
1140 N CA
1141 CD HD1
1142 CD HD2
1143 CD CG
1144 CG HG1
1145 CG HG2
1146 CG CB
1147 CB HB1
1148 CB HB2
1149 CB CA
1150 CA HA
1151 CA C
1152 C O
1153 -C N
1154 [ impropers ]
1155 CA +N C O
1156 -C CD N CA
1158 [ HYP ] ; S Park, R J Radmer, T E Klein & V S Pande (submitted).
1159 [ atoms ]
1160 N N -0.25480 1
1161 CD2 CT 0.05950 2
1162 HD21 H1 0.07000 3
1163 HD22 H1 0.07000 4
1164 CG CT 0.04000 5
1165 HG H1 0.04160 6
1166 OD1 OH -0.61340 7
1167 HD1 HO 0.38510 8
1168 CB CT 0.02030 9
1169 HB1 HC 0.04260 10
1170 HB2 HC 0.04260 11
1171 CA CT 0.00470 12
1172 HA H1 0.07700 13
1173 C C 0.58960 14
1174 O O -0.57480 15
1175 [ bonds ]
1176 N CD2
1177 N CA
1178 CD2 HD21
1179 CD2 HD22
1180 CD2 CG
1181 CG HG
1182 CG OD1
1183 CG CB
1184 OD1 HD1
1185 CB HB1
1186 CB HB2
1187 CB CA
1188 CA HA
1189 CA C
1190 C O
1191 -C N
1192 [ impropers ]
1193 CA +N C O
1194 -C CD2 N CA
1196 [ CYS ]
1197 [ atoms ]
1198 N N -0.396165 1
1199 H H 0.295187 2
1200 CA CT -0.073501 3
1201 HA H1 0.140510 4
1202 CB CT -0.221371 5
1203 HB1 H1 0.146537 6
1204 HB2 H1 0.146537 7
1205 SG SH -0.285182 8
1206 HG HS 0.189274 9
1207 C C 0.643035 10
1208 O O -0.584861 11
1209 [ bonds ]
1210 N H
1211 N CA
1212 CA HA
1213 CA CB
1214 CA C
1215 CB HB1
1216 CB HB2
1217 CB SG
1218 SG HG
1219 C O
1220 -C N
1221 [ impropers ]
1222 -C CA N H
1223 CA +N C O
1225 [ CYM ]
1226 [ atoms ]
1227 N N -0.415700 1
1228 H H 0.271900 2
1229 CA CT -0.035100 3
1230 HA H1 0.050800 4
1231 CB CT -0.241300 5
1232 HB1 H1 0.112200 6
1233 HB2 H1 0.112200 7
1234 SG SH -0.884400 8
1235 C C 0.597300 9
1236 O O -0.567900 10
1237 [ bonds ]
1238 N H
1239 N CA
1240 CA HA
1241 CA CB
1242 CA C
1243 CB HB1
1244 CB HB2
1245 CB SG
1246 C O
1247 -C N
1248 [ impropers ]
1249 -C CA N H
1250 CA +N C O
1252 [ CYX ]
1253 [ atoms ]
1254 N N -0.435921 1
1255 H H 0.290077 2
1256 CA CT -0.030547 3
1257 HA H1 0.132146 4
1258 CB CT -0.033006 5
1259 HB1 H1 0.078951 6
1260 HB2 H1 0.078951 7
1261 SG S -0.132272 8
1262 C C 0.624788 9
1263 O O -0.573167 10
1264 [ bonds ]
1265 N H
1266 N CA
1267 CA HA
1268 CA CB
1269 CA C
1270 CB HB1
1271 CB HB2
1272 CB SG
1273 C O
1274 -C N
1275 [ impropers ]
1276 -C CA N H
1277 CA +N C O
1279 [ MET ]
1280 [ atoms ]
1281 N N -0.394918 1
1282 H H 0.280537 2
1283 CA CT -0.087681 3
1284 HA H1 0.123080 4
1285 CB CT 0.019227 5
1286 HB1 HC 0.048840 6
1287 HB2 HC 0.048840 7
1288 CG CT -0.208167 8
1289 HG1 H1 0.124228 9
1290 HG2 H1 0.124228 10
1291 SD S -0.211958 11
1292 CE CT -0.284698 12
1293 HE1 H1 0.128394 13
1294 HE2 H1 0.128394 14
1295 HE3 H1 0.128394 15
1296 C C 0.599684 16
1297 O O -0.566424 17
1298 [ bonds ]
1299 N H
1300 N CA
1301 CA HA
1302 CA CB
1303 CA C
1304 CB HB1
1305 CB HB2
1306 CB CG
1307 CG HG1
1308 CG HG2
1309 CG SD
1310 SD CE
1311 CE HE1
1312 CE HE2
1313 CE HE3
1314 C O
1315 -C N
1316 [ impropers ]
1317 -C CA N H
1318 CA +N C O
1320 ; non-terminal acidic AA's
1322 [ ASH ]
1323 [ atoms ]
1324 N N -0.392069 1
1325 H H 0.282413 2
1326 CA CT -0.035317 3
1327 HA H1 0.094292 4
1328 CB CT -0.121405 5
1329 HB1 HC 0.069032 6
1330 HB2 HC 0.069032 7
1331 CG C 0.678640 8
1332 OD1 O -0.550940 9
1333 OD2 OH -0.587163 10
1334 HD2 HO 0.438035 11
1335 C C 0.620495 12
1336 O O -0.565045 13
1337 [ bonds ]
1338 N H
1339 N CA
1340 CA HA
1341 CA CB
1342 CA C
1343 CB HB1
1344 CB HB2
1345 CB CG
1346 CG OD1
1347 CG OD2
1348 OD2 HD2
1349 C O
1350 -C N
1351 [ impropers ]
1352 -C CA N H
1353 CA +N C O
1354 CB OD1 CG OD2
1357 [ GLH ]
1358 [ atoms ]
1359 N N -0.384536 1
1360 H H 0.263963 2
1361 CA CT -0.060898 3
1362 HA H1 0.109620 4
1363 CB CT -0.018753 5
1364 HB1 HC 0.034966 6
1365 HB2 HC 0.034966 7
1366 CG CT -0.038364 8
1367 HG1 HC 0.048444 9
1368 HG2 HC 0.048444 10
1369 CD C 0.638937 11
1370 OE1 O -0.559031 12
1371 OE2 OH -0.588722 13
1372 HE2 HO 0.447661 14
1373 C C 0.587056 15
1374 O O -0.563753 16
1375 [ bonds ]
1376 N H
1377 N CA
1378 CA HA
1379 CA CB
1380 CA C
1381 CB HB1
1382 CB HB2
1383 CB CG
1384 CG HG1
1385 CG HG2
1386 CG CD
1387 CD OE1
1388 CD OE2
1389 OE2 HE2
1390 C O
1391 -C N
1392 [ impropers ]
1393 -C CA N H
1394 CA +N C O
1395 CG OE1 CD OE2
1397 ; C-terminal AA's
1399 [ CALA ]
1400 [ atoms ]
1401 N N -0.622202 1
1402 H H 0.359784 2
1403 CA CT -0.054102 3
1404 HA H1 0.123283 4
1405 CB CT -0.185718 5
1406 HB1 HC 0.069652 6
1407 HB2 HC 0.069652 7
1408 HB3 HC 0.069652 8
1409 C C 0.664014 9
1410 OC1 O2 -0.747007 10
1411 OC2 O2 -0.747007 11
1412 [ bonds ]
1413 N H
1414 N CA
1415 CA HA
1416 CA CB
1417 CA C
1418 CB HB1
1419 CB HB2
1420 CB HB3
1421 C OC1
1422 C OC2
1423 -C N
1424 [ impropers ]
1425 -C CA N H
1426 CA OC1 C OC2
1428 [ CGLY ]
1429 [ atoms ]
1430 N N -0.523362 1
1431 H H 0.349622 2
1432 CA CT -0.316659 3
1433 HA1 H1 0.160200 4
1434 HA2 H1 0.160200 5
1435 C C 0.661797 6
1436 OC1 O2 -0.745899 7
1437 OC2 O2 -0.745899 8
1438 [ bonds ]
1439 N H
1440 N CA
1441 CA HA1
1442 CA HA2
1443 CA C
1444 C OC1
1445 C OC2
1446 -C N
1447 [ impropers ]
1448 -C CA N H
1449 CA OC1 C OC2
1451 [ CSER ]
1452 [ atoms ]
1453 N N -0.676281 1
1454 H H 0.369239 2
1455 CA CT -0.072385 3
1456 HA H1 0.158185 4
1457 CB CT 0.132964 5
1458 HB1 H1 0.048008 6
1459 HB2 H1 0.048008 7
1460 OG OH -0.580479 8
1461 HG HO 0.402742 9
1462 C C 0.594367 10
1463 OC1 O2 -0.712184 11
1464 OC2 O2 -0.712184 12
1465 [ bonds ]
1466 N H
1467 N CA
1468 CA HA
1469 CA CB
1470 CA C
1471 CB HB1
1472 CB HB2
1473 CB OG
1474 OG HG
1475 C OC1
1476 C OC2
1477 -C N
1478 [ impropers ]
1479 -C CA N H
1480 CA OC1 C OC2
1482 [ CTHR ]
1483 [ atoms ]
1484 N N -0.351668 1
1485 H H 0.299320 2
1486 CA CT -0.500569 3
1487 HA H1 0.237658 4
1488 CB CT 0.294422 5
1489 HB H1 0.031148 6
1490 CG2 CT -0.137163 7
1491 HG21 HC 0.051258 8
1492 HG22 HC 0.051258 9
1493 HG23 HC 0.051258 10
1494 OG1 OH -0.605568 11
1495 HG1 HO 0.408646 12
1496 C C 0.681669 13
1497 OC1 O2 -0.755835 14
1498 OC2 O2 -0.755835 15
1499 [ bonds ]
1500 N H
1501 N CA
1502 CA HA
1503 CA CB
1504 CA C
1505 CB HB
1506 CB CG2
1507 CB OG1
1508 CG2 HG21
1509 CG2 HG22
1510 CG2 HG23
1511 OG1 HG1
1512 C OC1
1513 C OC2
1514 -C N
1515 [ impropers ]
1516 -C CA N H
1517 CA OC1 C OC2
1519 [ CLEU ]
1520 [ atoms ]
1521 N N -0.556595 1
1522 H H 0.338672 2
1523 CA CT -0.229880 3
1524 HA H1 0.190710 4
1525 CB CT -0.102213 5
1526 HB1 HC 0.054816 6
1527 HB2 HC 0.054816 7
1528 CG CT 0.195714 8
1529 HG HC 0.005286 9
1530 CD1 CT -0.136225 10
1531 HD11 HC 0.025188 11
1532 HD12 HC 0.025188 12
1533 HD13 HC 0.025188 13
1534 CD2 CT -0.136225 14
1535 HD21 HC 0.025188 15
1536 HD22 HC 0.025188 16
1537 HD23 HC 0.025188 17
1538 C C 0.598427 18
1539 OC1 O2 -0.714214 19
1540 OC2 O2 -0.714214 20
1541 [ bonds ]
1542 N H
1543 N CA
1544 CA HA
1545 CA CB
1546 CA C
1547 CB HB1
1548 CB HB2
1549 CB CG
1550 CG HG
1551 CG CD1
1552 CG CD2
1553 CD1 HD11
1554 CD1 HD12
1555 CD1 HD13
1556 CD2 HD21
1557 CD2 HD22
1558 CD2 HD23
1559 C OC1
1560 C OC2
1561 -C N
1562 [ impropers ]
1563 -C CA N H
1564 CA OC1 C OC2
1566 [ CILE ]
1567 [ atoms ]
1568 N N -0.509270 1
1569 H H 0.314575 2
1570 CA CT -0.227333 3
1571 HA H1 0.143304 4
1572 CB CT 0.044365 5
1573 HB HC 0.064001 6
1574 CG2 CT -0.162378 7
1575 HG21 HC 0.040070 8
1576 HG22 HC 0.040070 9
1577 HG23 HC 0.040070 10
1578 CG1 CT 0.058658 11
1579 HG11 HC 0.008847 12
1580 HG12 HC 0.008847 13
1581 CD CT -0.101376 14
1582 HD1 HC 0.022516 15
1583 HD2 HC 0.022516 16
1584 HD3 HC 0.022516 17
1585 C C 0.671034 18
1586 OC1 O2 -0.750517 19
1587 OC2 O2 -0.750517 20
1588 [ bonds ]
1589 N H
1590 N CA
1591 CA HA
1592 CA CB
1593 CA C
1594 CB HB
1595 CB CG2
1596 CB CG1
1597 CG2 HG21
1598 CG2 HG22
1599 CG2 HG23
1600 CG1 HG11
1601 CG1 HG12
1602 CG1 CD
1603 CD HD1
1604 CD HD2
1605 CD HD3
1606 C OC1
1607 C OC2
1608 -C N
1609 [ impropers ]
1610 -C CA N H
1611 CA OC1 C OC2
1613 [ CVAL ]
1614 [ atoms ]
1615 N N -0.217054 1
1616 H H 0.243122 2
1617 CA CT -0.374120 3
1618 HA H1 0.097720 4
1619 CB CT 0.202309 5
1620 HB HC -0.022953 6
1621 CG1 CT -0.137796 7
1622 HG11 HC 0.029428 8
1623 HG12 HC 0.029428 9
1624 HG13 HC 0.029428 10
1625 CG2 CT -0.137796 11
1626 HG21 HC 0.029428 12
1627 HG22 HC 0.029428 13
1628 HG23 HC 0.029428 14
1629 C C 0.525616 15
1630 OC1 O2 -0.677808 16
1631 OC2 O2 -0.677808 17
1632 [ bonds ]
1633 N H
1634 N CA
1635 CA HA
1636 CA CB
1637 CA C
1638 CB HB
1639 CB CG1
1640 CB CG2
1641 CG1 HG11
1642 CG1 HG12
1643 CG1 HG13
1644 CG2 HG21
1645 CG2 HG22
1646 CG2 HG23
1647 C OC1
1648 C OC2
1649 -C N
1650 [ impropers ]
1651 -C CA N H
1652 CA OC1 C OC2
1654 [ CASN ]
1655 [ atoms ]
1656 N N -0.626530 1
1657 H H 0.343242 2
1658 CA CT 0.014405 3
1659 HA H1 0.085796 4
1660 CB CT -0.029468 5
1661 HB1 HC 0.045738 6
1662 HB2 HC 0.045738 7
1663 CG C 0.551512 8
1664 OD1 O -0.567440 9
1665 ND2 N -0.766241 10
1666 HD21 H 0.366624 11
1667 HD22 H 0.366624 12
1668 C C 0.607381 13
1669 OC1 O2 -0.718691 14
1670 OC2 O2 -0.718691 15
1671 [ bonds ]
1672 N H
1673 N CA
1674 CA HA
1675 CA CB
1676 CA C
1677 CB HB1
1678 CB HB2
1679 CB CG
1680 CG OD1
1681 CG ND2
1682 ND2 HD21
1683 ND2 HD22
1684 C OC1
1685 C OC2
1686 -C N
1687 [ impropers ]
1688 -C CA N H
1689 CA OC1 C OC2
1690 CB ND2 CG OD1
1691 CG HD21 ND2 HD22
1693 [ CGLN ]
1694 [ atoms ]
1695 N N -0.515135 1
1696 H H 0.324299 2
1697 CA CT -0.235630 3
1698 HA H1 0.164628 4
1699 CB CT 0.004813 5
1700 HB1 HC 0.030788 6
1701 HB2 HC 0.030788 7
1702 CG CT -0.024848 8
1703 HG1 HC 0.034840 9
1704 HG2 HC 0.034840 10
1705 CD C 0.662321 11
1706 OE1 O -0.588799 12
1707 NE2 N -0.883570 13
1708 HE21 H 0.395334 14
1709 HE22 H 0.395334 15
1710 C C 0.600448 16
1711 OC1 O2 -0.715224 17
1712 OC2 O2 -0.715224 18
1713 [ bonds ]
1714 N H
1715 N CA
1716 CA HA
1717 CA CB
1718 CA C
1719 CB HB1
1720 CB HB2
1721 CB CG
1722 CG HG1
1723 CG HG2
1724 CG CD
1725 CD OE1
1726 CD NE2
1727 NE2 HE21
1728 NE2 HE22
1729 C OC1
1730 C OC2
1731 -C N
1732 [ impropers ]
1733 -C CA N H
1734 CA OC1 C OC2
1735 CG NE2 CD OE1
1736 CD HE21 NE2 HE22
1738 [ CARG ]
1739 [ atoms ]
1740 N N -0.495340 1
1741 H H 0.313864 2
1742 CA CT -0.122265 3
1743 HA H1 0.093073 4
1744 CB CT 0.015820 5
1745 HB1 HC 0.040376 6
1746 HB2 HC 0.040376 7
1747 CG CT 0.013697 8
1748 HG1 HC -0.001366 9
1749 HG2 HC -0.001366 10
1750 CD CT 0.183324 11
1751 HD1 H1 0.048691 12
1752 HD2 H1 0.048691 13
1753 NE N2 -0.468682 14
1754 HE H 0.343094 15
1755 CZ CA 0.577784 16
1756 NH1 N2 -0.712318 17
1757 HH11 H 0.406216 18
1758 HH12 H 0.406216 19
1759 NH2 N2 -0.712318 20
1760 HH21 H 0.406216 21
1761 HH22 H 0.406216 22
1762 C C 0.648763 23
1763 OC1 O2 -0.739382 24
1764 OC2 O2 -0.739382 25
1765 [ bonds ]
1766 N H
1767 N CA
1768 CA HA
1769 CA CB
1770 CA C
1771 CB HB1
1772 CB HB2
1773 CB CG
1774 CG HG1
1775 CG HG2
1776 CG CD
1777 CD HD1
1778 CD HD2
1779 CD NE
1780 NE HE
1781 NE CZ
1782 CZ NH1
1783 CZ NH2
1784 NH1 HH11
1785 NH1 HH12
1786 NH2 HH21
1787 NH2 HH22
1788 C OC1
1789 C OC2
1790 -C N
1791 [ impropers ]
1792 -C CA N H
1793 CA OC1 C OC2
1794 NE NH1 CZ NH2
1795 CD CZ NE HE
1796 CZ HH11 NH1 HH12
1797 CZ HH21 NH2 HH22
1799 [ CHID ]
1800 [ atoms ]
1801 N N -0.692510 1
1802 H H 0.357784 2
1803 CA CT 0.113471 3
1804 HA H1 0.070490 4
1805 CB CT -0.032237 5
1806 HB1 HC 0.047858 6
1807 HB2 HC 0.047858 7
1808 CG CC -0.034691 8
1809 ND1 NA -0.218767 9
1810 HD1 H 0.294104 10
1811 CE1 CR 0.152151 11
1812 HE1 H5 0.108726 12
1813 NE2 NB -0.552887 13
1814 CD2 CV 0.073505 14
1815 HD2 H4 0.095147 15
1816 C C 0.622331 16
1817 OC1 O2 -0.726166 17
1818 OC2 O2 -0.726166 18
1819 [ bonds ]
1820 N H
1821 N CA
1822 CA HA
1823 CA CB
1824 CA C
1825 CB HB1
1826 CB HB2
1827 CB CG
1828 CG ND1
1829 CG CD2
1830 ND1 HD1
1831 ND1 CE1
1832 CE1 HE1
1833 CE1 NE2
1834 NE2 CD2
1835 CD2 HD2
1836 C OC1
1837 C OC2
1838 -C N
1839 [ impropers ]
1840 -C CA N H
1841 CA OC1 C OC2
1842 CG CE1 ND1 HD1
1843 CG NE2 CD2 HD2
1844 ND1 NE2 CE1 HE1
1845 ND1 CD2 CG CB
1847 [ CHIE ]
1848 [ atoms ]
1849 N N -0.678107 1
1850 H H 0.378617 2
1851 CA CT -0.045762 3
1852 HA H1 0.135589 4
1853 CB CT -0.088284 5
1854 HB1 HC 0.068197 6
1855 HB2 HC 0.068197 7
1856 CG CC 0.197858 8
1857 ND1 NB -0.476371 9
1858 CE1 CR 0.048815 10
1859 HE1 H5 0.126861 11
1860 NE2 NA -0.084778 12
1861 HE2 H 0.280364 13
1862 CD2 CW -0.254856 14
1863 HD2 H4 0.153659 15
1864 C C 0.585209 16
1865 OC1 O2 -0.707605 17
1866 OC2 O2 -0.707605 18
1867 [ bonds ]
1868 N H
1869 N CA
1870 CA HA
1871 CA CB
1872 CA C
1873 CB HB1
1874 CB HB2
1875 CB CG
1876 CG ND1
1877 CG CD2
1878 ND1 CE1
1879 CE1 HE1
1880 CE1 NE2
1881 NE2 HE2
1882 NE2 CD2
1883 CD2 HD2
1884 C OC1
1885 C OC2
1886 -C N
1887 [ impropers ]
1888 -C CA N H
1889 CA OC1 C OC2
1890 CE1 CD2 NE2 HE2
1891 CG NE2 CD2 HD2
1892 ND1 NE2 CE1 HE1
1893 ND1 CD2 CG CB
1895 [ CHIP ]
1896 [ atoms ]
1897 N N -0.464193 1
1898 H H 0.315351 2
1899 CA CT -0.076871 3
1900 HA H1 0.125219 4
1901 CB CT -0.062807 5
1902 HB1 HC 0.092794 6
1903 HB2 HC 0.092794 7
1904 CG CC 0.057843 8
1905 ND1 NA -0.015072 9
1906 HD1 H 0.276076 10
1907 CE1 CR -0.033413 11
1908 HE1 H5 0.226049 12
1909 NE2 NA -0.129808 13
1910 HE2 H 0.369253 14
1911 CD2 CW -0.163636 15
1912 HD2 H4 0.220420 16
1913 C C 0.513757 17
1914 OC1 O2 -0.671879 18
1915 OC2 O2 -0.671879 19
1916 [ bonds ]
1917 N H
1918 N CA
1919 CA HA
1920 CA CB
1921 CA C
1922 CB HB1
1923 CB HB2
1924 CB CG
1925 CG ND1
1926 CG CD2
1927 ND1 HD1
1928 ND1 CE1
1929 CE1 HE1
1930 CE1 NE2
1931 NE2 HE2
1932 NE2 CD2
1933 CD2 HD2
1934 C OC1
1935 C OC2
1936 -C N
1937 [ impropers ]
1938 -C CA N H
1939 CA OC1 C OC2
1940 CG CE1 ND1 HD1
1941 CE1 CD2 NE2 HE2
1942 CG NE2 CD2 HD2
1943 ND1 NE2 CE1 HE1
1944 ND1 CD2 CG CB
1946 [ CTRP ]
1947 [ atoms ]
1948 N N -0.629974 1
1949 H H 0.341228 2
1950 CA CT -0.044250 3
1951 HA H1 0.128436 4
1952 CB CT -0.058372 5
1953 HB1 HC 0.069590 6
1954 HB2 HC 0.069590 7
1955 CG C* -0.146344 8
1956 CD1 CW -0.168076 9
1957 HD1 H4 0.178686 10
1958 NE1 NA -0.301970 11
1959 HE1 H 0.344032 12
1960 CE2 CN 0.143447 13
1961 CZ2 CA -0.223194 14
1962 HZ2 HA 0.136724 15
1963 CH2 CA -0.137673 16
1964 HH2 HA 0.122474 17
1965 CZ3 CA -0.173223 18
1966 HZ3 HA 0.121634 19
1967 CE3 CA -0.187847 20
1968 HE3 HA 0.143053 21
1969 CD2 CB 0.102028 22
1970 C C 0.615569 23
1971 OC1 O2 -0.722785 24
1972 OC2 O2 -0.722785 25
1973 [ bonds ]
1974 N H
1975 N CA
1976 CA HA
1977 CA CB
1978 CA C
1979 CB HB1
1980 CB HB2
1981 CB CG
1982 CG CD1
1983 CG CD2
1984 CD1 HD1
1985 CD1 NE1
1986 NE1 HE1
1987 NE1 CE2
1988 CE2 CZ2
1989 CE2 CD2
1990 CZ2 HZ2
1991 CZ2 CH2
1992 CH2 HH2
1993 CH2 CZ3
1994 CZ3 HZ3
1995 CZ3 CE3
1996 CE3 HE3
1997 CE3 CD2
1998 C OC1
1999 C OC2
2000 -C N
2001 [ impropers ]
2002 -C CA N H
2003 CA OC1 C OC2
2004 CD1 CE2 NE1 HE1
2005 CE2 CH2 CZ2 HZ2
2006 CZ2 CZ3 CH2 HH2
2007 CH2 CE3 CZ3 HZ3
2008 CZ3 CD2 CE3 HE3
2009 CG NE1 CD1 HD1
2010 CD1 CG CB CD2
2012 [ CPHE ]
2013 [ atoms ]
2014 N N -0.625562 1
2015 H H 0.349898 2
2016 CA CT -0.088182 3
2017 HA H1 0.134954 4
2018 CB CT -0.057583 5
2019 HB1 HC 0.064041 6
2020 HB2 HC 0.064041 7
2021 CG CA 0.007991 8
2022 CD1 CA -0.098964 9
2023 HD1 HA 0.112120 10
2024 CE1 CA -0.161136 11
2025 HE1 HA 0.128127 12
2026 CZ CA -0.097375 13
2027 HZ HA 0.117481 14
2028 CE2 CA -0.161136 15
2029 HE2 HA 0.128127 16
2030 CD2 CA -0.098964 17
2031 HD2 HA 0.112120 18
2032 C C 0.595519 19
2033 OC1 O2 -0.712760 20
2034 OC2 O2 -0.712760 21
2035 [ bonds ]
2036 N H
2037 N CA
2038 CA HA
2039 CA CB
2040 CA C
2041 CB HB1
2042 CB HB2
2043 CB CG
2044 CG CD1
2045 CG CD2
2046 CD1 HD1
2047 CD1 CE1
2048 CE1 HE1
2049 CE1 CZ
2050 CZ HZ
2051 CZ CE2
2052 CE2 HE2
2053 CE2 CD2
2054 CD2 HD2
2055 C OC1
2056 C OC2
2057 -C N
2058 [ impropers ]
2059 -C CA N H
2060 CA OC1 C OC2
2061 CG CE2 CD2 HD2
2062 CZ CD2 CE2 HE2
2063 CE1 CE2 CZ HZ
2064 CD1 CZ CE1 HE1
2065 CG CE1 CD1 HD1
2066 CD1 CD2 CG CB
2068 [ CTYR ]
2069 [ atoms ]
2070 N N -0.675628 1
2071 H H 0.350448 2
2072 CA CT -0.012728 3
2073 HA H1 0.146871 4
2074 CB CT -0.058078 5
2075 HB1 HC 0.016619 6
2076 HB2 HC 0.016619 7
2077 CG CA 0.133018 8
2078 CD1 CA -0.194675 9
2079 HD1 HA 0.149917 10
2080 CE1 CA -0.218820 11
2081 HE1 HA 0.148692 12
2082 CZ C 0.247734 13
2083 OH OH -0.475120 14
2084 HH HO 0.370016 15
2085 CE2 CA -0.218820 16
2086 HE2 HA 0.148692 17
2087 CD2 CA -0.194675 18
2088 HD2 HA 0.149917 19
2089 C C 0.665555 20
2090 OC1 O2 -0.747778 21
2091 OC2 O2 -0.747778 22
2092 [ bonds ]
2093 N H
2094 N CA
2095 CA HA
2096 CA CB
2097 CA C
2098 CB HB1
2099 CB HB2
2100 CB CG
2101 CG CD1
2102 CG CD2
2103 CD1 HD1
2104 CD1 CE1
2105 CE1 HE1
2106 CE1 CZ
2107 CZ OH
2108 CZ CE2
2109 OH HH
2110 CE2 HE2
2111 CE2 CD2
2112 CD2 HD2
2113 C OC1
2114 C OC2
2115 -C N
2116 [ impropers ]
2117 -C CA N H
2118 CA OC1 C OC2
2119 CG CE2 CD2 HD2
2120 CZ CD2 CE2 HE2
2121 CD1 CZ CE1 HE1
2122 CG CE1 CD1 HD1
2123 CD1 CD2 CG CB
2124 CE1 CE2 CZ OH
2126 [ CGLU ]
2127 [ atoms ]
2128 N N -0.748778 1
2129 H H 0.396125 2
2130 CA CT -0.133159 3
2131 HA H1 0.105730 4
2132 CB CT 0.185749 5
2133 HB1 HC -0.045957 6
2134 HB2 HC -0.045957 7
2135 CG CT -0.033125 8
2136 HG1 HC -0.011832 9
2137 HG2 HC -0.011832 10
2138 CD C 0.757964 11
2139 OE1 O2 -0.792463 12
2140 OE2 O2 -0.792463 13
2141 C C 0.731186 14
2142 OC1 O2 -0.780593 15
2143 OC2 O2 -0.780593 16
2144 [ bonds ]
2145 N H
2146 N CA
2147 CA HA
2148 CA CB
2149 CA C
2150 CB HB1
2151 CB HB2
2152 CB CG
2153 CG HG1
2154 CG HG2
2155 CG CD
2156 CD OE1
2157 CD OE2
2158 C OC1
2159 C OC2
2160 -C N
2161 [ impropers ]
2162 -C CA N H
2163 CA OC1 C OC2
2164 CG OE1 CD OE2
2166 [ CASP ]
2167 [ atoms ]
2168 N N -0.649462 1
2169 H H 0.426853 2
2170 CA CT -0.306286 3
2171 HA H1 0.183181 4
2172 CB CT -0.078986 5
2173 HB1 HC 0.018648 6
2174 HB2 HC 0.018648 7
2175 CG C 0.844830 8
2176 OD1 O2 -0.813714 9
2177 OD2 O2 -0.813714 10
2178 C C 0.732350 11
2179 OC1 O2 -0.781175 12
2180 OC2 O2 -0.781175 13
2181 [ bonds ]
2182 N H
2183 N CA
2184 CA HA
2185 CA CB
2186 CA C
2187 CB HB1
2188 CB HB2
2189 CB CG
2190 CG OD1
2191 CG OD2
2192 C OC1
2193 C OC2
2194 -C N
2195 [ impropers ]
2196 -C CA N H
2197 CA OC1 C OC2
2198 CB OD1 CG OD2
2200 [ CLYS ]
2201 [ atoms ]
2202 N N -0.629569 1
2203 H H 0.357460 2
2204 CA CT -0.053541 3
2205 HA H1 0.138544 4
2206 CB CT -0.046022 5
2207 HB1 HC 0.042912 6
2208 HB2 HC 0.042912 7
2209 CG CT 0.020231 8
2210 HG1 HC 0.010971 9
2211 HG2 HC 0.010971 10
2212 CD CT -0.046165 11
2213 HD1 HC 0.061437 12
2214 HD2 HC 0.061437 13
2215 CE CT -0.032772 14
2216 HE1 HP 0.101654 15
2217 HE2 HP 0.101654 16
2218 NZ N3 -0.168623 17
2219 HZ1 H 0.285503 18
2220 HZ2 H 0.285503 19
2221 HZ3 H 0.285503 20
2222 C C 0.541818 21
2223 OC1 O2 -0.685909 22
2224 OC2 O2 -0.685909 23
2225 [ bonds ]
2226 N H
2227 N CA
2228 CA HA
2229 CA CB
2230 CA C
2231 CB HB1
2232 CB HB2
2233 CB CG
2234 CG HG1
2235 CG HG2
2236 CG CD
2237 CD HD1
2238 CD HD2
2239 CD CE
2240 CE HE1
2241 CE HE2
2242 CE NZ
2243 NZ HZ1
2244 NZ HZ2
2245 NZ HZ3
2246 C OC1
2247 C OC2
2248 -C N
2249 [ impropers ]
2250 -C CA N H
2251 CA OC1 C OC2
2253 [ CPRO ]
2254 [ atoms ]
2255 N N -0.268742 1
2256 CD CT 0.062285 2
2257 HD1 H1 0.034717 3
2258 HD2 H1 0.034717 4
2259 CG CT 0.059879 5
2260 HG1 HC 0.007548 6
2261 HG2 HC 0.007548 7
2262 CB CT 0.065773 8
2263 HB1 HC 0.016889 9
2264 HB2 HC 0.016889 10
2265 CA CT -0.385442 11
2266 HA H1 0.177938 12
2267 C C 0.643321 13
2268 OC1 O2 -0.736661 14
2269 OC2 O2 -0.736661 15
2270 [ bonds ]
2271 N CD
2272 N CA
2273 CD HD1
2274 CD HD2
2275 CD CG
2276 CG HG1
2277 CG HG2
2278 CG CB
2279 CB HB1
2280 CB HB2
2281 CB CA
2282 CA HA
2283 CA C
2284 C OC1
2285 C OC2
2286 -C N
2287 [ impropers ]
2288 CA OC1 C OC2
2289 -C CD N CA
2291 [ CCYS ]
2292 [ atoms ]
2293 N N -0.555037 1
2294 H H 0.345483 2
2295 CA CT -0.110929 3
2296 HA H1 0.147206 4
2297 CB CT -0.162428 5
2298 HB1 H1 0.131999 6
2299 HB2 H1 0.131999 7
2300 SG SH -0.290711 8
2301 HG HS 0.192419 9
2302 C C 0.671942 10
2303 OC1 O2 -0.750971 11
2304 OC2 O2 -0.750971 12
2305 [ bonds ]
2306 N H
2307 N CA
2308 CA HA
2309 CA CB
2310 CA C
2311 CB HB1
2312 CB HB2
2313 CB SG
2314 SG HG
2315 C OC1
2316 C OC2
2317 -C N
2318 [ impropers ]
2319 -C CA N H
2320 CA OC1 C OC2
2322 [ CCYX ]
2323 [ atoms ]
2324 N N -0.38210 1
2325 H H 0.26810 2
2326 CA CT -0.13180 3
2327 HA H1 0.09380 4
2328 CB CT -0.19430 5
2329 HB1 H1 0.12280 6
2330 HB2 H1 0.12280 7
2331 SG S -0.05290 8
2332 C C 0.76180 9
2333 OC1 O2 -0.80410 10
2334 OC2 O2 -0.80410 11
2335 [ bonds ]
2336 N H
2337 N CA
2338 CA HA
2339 CA CB
2340 CA C
2341 CB HB1
2342 CB HB2
2343 CB SG
2344 C OC1
2345 C OC2
2346 -C N
2347 [ impropers ]
2348 -C CA N H
2349 CA OC1 C OC2
2351 [ CMET ]
2352 [ atoms ]
2353 N N -0.564246 1
2354 H H 0.334412 2
2355 CA CT -0.159882 3
2356 HA H1 0.142833 4
2357 CB CT 0.058364 5
2358 HB1 HC 0.052479 6
2359 HB2 HC 0.052479 7
2360 CG CT -0.230352 8
2361 HG1 H1 0.127983 9
2362 HG2 H1 0.127983 10
2363 SD S -0.218570 11
2364 CE CT -0.262571 12
2365 HE1 H1 0.123031 13
2366 HE2 H1 0.123031 14
2367 HE3 H1 0.123031 15
2368 C C 0.664918 16
2369 OC1 O2 -0.747459 17
2370 OC2 O2 -0.747459 18
2371 [ bonds ]
2372 N H
2373 N CA
2374 CA HA
2375 CA CB
2376 CA C
2377 CB HB1
2378 CB HB2
2379 CB CG
2380 CG HG1
2381 CG HG2
2382 CG SD
2383 SD CE
2384 CE HE1
2385 CE HE2
2386 CE HE3
2387 C OC1
2388 C OC2
2389 -C N
2390 [ impropers ]
2391 -C CA N H
2392 CA OC1 C OC2
2394 ; N-terminal AA's
2396 [ NALA ]
2397 [ atoms ]
2398 N N3 -0.589266 1
2399 H1 H 0.446422 2
2400 H2 H 0.446422 3
2401 H3 H 0.446422 4
2402 CA CT 0.113871 5
2403 HA HP 0.067150 6
2404 CB CT -0.204113 7
2405 HB1 HC 0.063056 8
2406 HB2 HC 0.063056 9
2407 HB3 HC 0.063056 10
2408 C C 0.676687 11
2409 O O -0.592764 12
2410 [ bonds ]
2411 N H1
2412 N H2
2413 N H3
2414 N CA
2415 CA HA
2416 CA CB
2417 CA C
2418 CB HB1
2419 CB HB2
2420 CB HB3
2421 C O
2422 C +N
2423 [ impropers ]
2424 CA +N C O
2426 [ NGLY ]
2427 [ atoms ]
2428 N N3 -0.600766 1
2429 H1 H 0.450255 2
2430 H2 H 0.450255 3
2431 H3 H 0.450255 4
2432 CA CT 0.126891 5
2433 HA1 HP 0.036849 6
2434 HA2 HP 0.036849 7
2435 C C 0.648768 8
2436 O O -0.599357 9
2437 [ bonds ]
2438 N H1
2439 N H2
2440 N H3
2441 N CA
2442 CA HA1
2443 CA HA2
2444 CA C
2445 C O
2446 C +N
2447 [ impropers ]
2448 CA +N C O
2450 [ NSER ]
2451 [ atoms ]
2452 N N3 -0.664403 1
2453 H1 H 0.471468 2
2454 H2 H 0.471468 3
2455 H3 H 0.471468 4
2456 CA CT 0.140290 5
2457 HA HP 0.091150 6
2458 CB CT 0.111987 7
2459 HB1 H1 0.039285 8
2460 HB2 H1 0.039285 9
2461 OG OH -0.593805 10
2462 HG HO 0.407492 11
2463 C C 0.592480 12
2464 O O -0.578162 13
2465 [ bonds ]
2466 N H1
2467 N H2
2468 N H3
2469 N CA
2470 CA HA
2471 CA CB
2472 CA C
2473 CB HB1
2474 CB HB2
2475 CB OG
2476 OG HG
2477 C O
2478 C +N
2479 [ impropers ]
2480 CA +N C O
2482 [ NTHR ]
2483 [ atoms ]
2484 N N3 -0.570235 1
2485 H1 H 0.440078 2
2486 H2 H 0.440078 3
2487 H3 H 0.440078 4
2488 CA CT 0.028754 5
2489 HA HP 0.078538 6
2490 CB CT 0.270941 7
2491 HB H1 -0.014476 8
2492 CG2 CT -0.160657 9
2493 HG21 HC 0.053833 10
2494 HG22 HC 0.053833 11
2495 HG23 HC 0.053833 12
2496 OG1 OH -0.621934 13
2497 HG1 HO 0.409167 14
2498 C C 0.709968 15
2499 O O -0.611797 16
2500 [ bonds ]
2501 N H1
2502 N H2
2503 N H3
2504 N CA
2505 CA HA
2506 CA CB
2507 CA C
2508 CB HB
2509 CB CG2
2510 CB OG1
2511 CG2 HG21
2512 CG2 HG22
2513 CG2 HG23
2514 OG1 HG1
2515 C O
2516 C +N
2517 [ impropers ]
2518 CA +N C O
2520 [ NLEU ]
2521 [ atoms ]
2522 N N3 -0.624705 1
2523 H1 H 0.458235 2
2524 H2 H 0.458235 3
2525 H3 H 0.458235 4
2526 CA CT 0.069804 5
2527 HA HP 0.092394 6
2528 CB CT -0.118019 7
2529 HB1 HC 0.037615 8
2530 HB2 HC 0.037615 9
2531 CG CT 0.177099 10
2532 HG HC 0.013272 11
2533 CD1 CT -0.157414 12
2534 HD11 HC 0.031964 13
2535 HD12 HC 0.031964 14
2536 HD13 HC 0.031964 15
2537 CD2 CT -0.157414 16
2538 HD21 HC 0.031964 17
2539 HD22 HC 0.031964 18
2540 HD23 HC 0.031964 19
2541 C C 0.656583 20
2542 O O -0.593318 21
2543 [ bonds ]
2544 N H1
2545 N H2
2546 N H3
2547 N CA
2548 CA HA
2549 CA CB
2550 CA C
2551 CB HB1
2552 CB HB2
2553 CB CG
2554 CG HG
2555 CG CD1
2556 CG CD2
2557 CD1 HD11
2558 CD1 HD12
2559 CD1 HD13
2560 CD2 HD21
2561 CD2 HD22
2562 CD2 HD23
2563 C O
2564 C +N
2565 [ impropers ]
2566 CA +N C O
2568 [ NILE ]
2569 [ atoms ]
2570 N N3 -0.605757 1
2571 H1 H 0.451919 2
2572 H2 H 0.451919 3
2573 H3 H 0.451919 4
2574 CA CT 0.025768 5
2575 HA HP 0.062754 6
2576 CB CT 0.044198 7
2577 HB HC 0.038704 8
2578 CG2 CT -0.172672 9
2579 HG21 HC 0.038544 10
2580 HG22 HC 0.038544 11
2581 HG23 HC 0.038544 12
2582 CG1 CT 0.058447 13
2583 HG11 HC 0.003617 14
2584 HG12 HC 0.003617 15
2585 CD CT -0.111609 16
2586 HD1 HC 0.025639 17
2587 HD2 HC 0.025639 18
2588 HD3 HC 0.025639 19
2589 C C 0.733445 20
2590 O O -0.628820 21
2591 [ bonds ]
2592 N H1
2593 N H2
2594 N H3
2595 N CA
2596 CA HA
2597 CA CB
2598 CA C
2599 CB HB
2600 CB CG2
2601 CB CG1
2602 CG2 HG21
2603 CG2 HG22
2604 CG2 HG23
2605 CG1 HG11
2606 CG1 HG12
2607 CG1 CD
2608 CD HD1
2609 CD HD2
2610 CD HD3
2611 C O
2612 C +N
2613 [ impropers ]
2614 CA +N C O
2616 [ NVAL ]
2617 [ atoms ]
2618 N N3 -0.737450 1
2619 H1 H 0.495817 2
2620 H2 H 0.495817 3
2621 H3 H 0.495817 4
2622 CA CT -0.082837 5
2623 HA HP 0.017007 6
2624 CB CT 0.240887 7
2625 HB HC -0.034674 8
2626 CG1 CT -0.209130 9
2627 HG11 HC 0.043124 10
2628 HG12 HC 0.043124 11
2629 HG13 HC 0.043124 12
2630 CG2 CT -0.209130 13
2631 HG21 HC 0.043124 14
2632 HG22 HC 0.043124 15
2633 HG23 HC 0.043124 16
2634 C C 0.890641 17
2635 O O -0.621511 18
2636 [ bonds ]
2637 N H1
2638 N H2
2639 N H3
2640 N CA
2641 CA HA
2642 CA CB
2643 CA C
2644 CB HB
2645 CB CG1
2646 CB CG2
2647 CG1 HG11
2648 CG1 HG12
2649 CG1 HG13
2650 CG2 HG21
2651 CG2 HG22
2652 CG2 HG23
2653 C O
2654 C +N
2655 [ impropers ]
2656 CA +N C O
2658 [ NASN ]
2659 [ atoms ]
2660 N N3 -0.669106 1
2661 H1 H 0.473035 2
2662 H2 H 0.473035 3
2663 H3 H 0.473035 4
2664 CA CT 0.256684 5
2665 HA HP 0.013306 6
2666 CB CT -0.062106 7
2667 HB1 HC 0.038289 8
2668 HB2 HC 0.038289 9
2669 CG C 0.554932 10
2670 OD1 O -0.568797 11
2671 ND2 N -0.784547 12
2672 HD21 H 0.372344 13
2673 HD22 H 0.372344 14
2674 C C 0.602554 15
2675 O O -0.583293 16
2676 [ bonds ]
2677 N H1
2678 N H2
2679 N H3
2680 N CA
2681 CA HA
2682 CA CB
2683 CA C
2684 CB HB1
2685 CB HB2
2686 CB CG
2687 CG OD1
2688 CG ND2
2689 ND2 HD21
2690 ND2 HD22
2691 C O
2692 C +N
2693 [ impropers ]
2694 CA +N C O
2695 CB ND2 CG OD1
2696 CG HD21 ND2 HD22
2698 [ NGLN ]
2699 [ atoms ]
2700 N N3 -0.603779 1
2701 H1 H 0.451260 2
2702 H2 H 0.451260 3
2703 H3 H 0.451260 4
2704 CA CT 0.201127 5
2705 HA HP 0.028930 6
2706 CB CT -0.013277 7
2707 HB1 HC 0.001827 8
2708 HB2 HC 0.001827 9
2709 CG CT -0.030707 10
2710 HG1 HC 0.024665 11
2711 HG2 HC 0.024665 12
2712 CD C 0.669568 13
2713 OE1 O -0.585802 14
2714 NE2 N -0.889652 15
2715 HE21 H 0.397306 16
2716 HE22 H 0.397306 17
2717 C C 0.606634 18
2718 O O -0.584415 19
2719 [ bonds ]
2720 N H1
2721 N H2
2722 N H3
2723 N CA
2724 CA HA
2725 CA CB
2726 CA C
2727 CB HB1
2728 CB HB2
2729 CB CG
2730 CG HG1
2731 CG HG2
2732 CG CD
2733 CD OE1
2734 CD NE2
2735 NE2 HE21
2736 NE2 HE22
2737 C O
2738 C +N
2739 [ impropers ]
2740 CA +N C O
2741 CG NE2 CD OE1
2742 CD HE21 NE2 HE22
2744 [ NARG ]
2745 [ atoms ]
2746 N N3 -0.670515 1
2747 H1 H 0.473505 2
2748 H2 H 0.473505 3
2749 H3 H 0.473505 4
2750 CA CT 0.093903 5
2751 HA HP 0.024998 6
2752 CB CT 0.029171 7
2753 HB1 HC 0.028728 8
2754 HB2 HC 0.028728 9
2755 CG CT -0.016208 10
2756 HG1 HC 0.002044 11
2757 HG2 HC 0.002044 12
2758 CD CT 0.176568 13
2759 HD1 H1 0.048477 14
2760 HD2 H1 0.048477 15
2761 NE N2 -0.450568 16
2762 HE H 0.338467 17
2763 CZ CA 0.561360 18
2764 NH1 N2 -0.706473 19
2765 HH11 H 0.405927 20
2766 HH12 H 0.405927 21
2767 NH2 N2 -0.706473 22
2768 HH21 H 0.405927 23
2769 HH22 H 0.405927 24
2770 C C 0.770284 25
2771 O O -0.647234 26
2772 [ bonds ]
2773 N H1
2774 N H2
2775 N H3
2776 N CA
2777 CA HA
2778 CA CB
2779 CA C
2780 CB HB1
2781 CB HB2
2782 CB CG
2783 CG HG1
2784 CG HG2
2785 CG CD
2786 CD HD1
2787 CD HD2
2788 CD NE
2789 NE HE
2790 NE CZ
2791 CZ NH1
2792 CZ NH2
2793 NH1 HH11
2794 NH1 HH12
2795 NH2 HH21
2796 NH2 HH22
2797 C O
2798 C +N
2799 [ impropers ]
2800 CA +N C O
2801 NE NH1 CZ NH2
2802 CD CZ NE HE
2803 CZ HH11 NH1 HH12
2804 CZ HH21 NH2 HH22
2806 [ NHID ]
2807 [ atoms ]
2808 N N3 -0.702202 1
2809 H1 H 0.484067 2
2810 H2 H 0.484067 3
2811 H3 H 0.484067 4
2812 CA CT 0.270112 5
2813 HA HP 0.023946 6
2814 CB CT -0.066199 7
2815 HB1 HC 0.045493 8
2816 HB2 HC 0.045493 9
2817 CG CC -0.029295 10
2818 ND1 NA -0.217584 11
2819 HD1 H 0.293840 12
2820 CE1 CR 0.147532 13
2821 HE1 H5 0.110099 14
2822 NE2 NB -0.551585 15
2823 CD2 CV 0.071109 16
2824 HD2 H4 0.096199 17
2825 C C 0.590651 18
2826 O O -0.579809 19
2827 [ bonds ]
2828 N H1
2829 N H2
2830 N H3
2831 N CA
2832 CA HA
2833 CA CB
2834 CA C
2835 CB HB1
2836 CB HB2
2837 CB CG
2838 CG ND1
2839 CG CD2
2840 ND1 HD1
2841 ND1 CE1
2842 CE1 HE1
2843 CE1 NE2
2844 NE2 CD2
2845 CD2 HD2
2846 C O
2847 C +N
2848 [ impropers ]
2849 CA +N C O
2850 CG CE1 ND1 HD1
2851 CG NE2 CD2 HD2
2852 ND1 NE2 CE1 HE1
2853 ND1 CD2 CG CB
2855 [ NHIE ]
2856 [ atoms ]
2857 N N3 -0.697797 1
2858 H1 H 0.482599 2
2859 H2 H 0.482599 3
2860 H3 H 0.482599 4
2861 CA CT 0.181926 5
2862 HA HP 0.060125 6
2863 CB CT -0.114822 7
2864 HB1 HC 0.057721 8
2865 HB2 HC 0.057721 9
2866 CG CC 0.209925 10
2867 ND1 NB -0.486658 11
2868 CE1 CR 0.055422 12
2869 HE1 H5 0.126178 13
2870 NE2 NA -0.090417 14
2871 HE2 H 0.281999 15
2872 CD2 CW -0.258671 16
2873 HD2 H4 0.154335 17
2874 C C 0.601906 18
2875 O O -0.586694 19
2876 [ bonds ]
2877 N H1
2878 N H2
2879 N H3
2880 N CA
2881 CA HA
2882 CA CB
2883 CA C
2884 CB HB1
2885 CB HB2
2886 CB CG
2887 CG ND1
2888 CG CD2
2889 ND1 CE1
2890 CE1 HE1
2891 CE1 NE2
2892 NE2 HE2
2893 NE2 CD2
2894 CD2 HD2
2895 C O
2896 C +N
2897 [ impropers ]
2898 CA +N C O
2899 CE1 CD2 NE2 HE2
2900 CG NE2 CD2 HD2
2901 ND1 NE2 CE1 HE1
2902 ND1 CD2 CG CB
2904 [ NHIP ]
2905 [ atoms ]
2906 N N3 -0.745211 1
2907 H1 H 0.498404 2
2908 H2 H 0.498404 3
2909 H3 H 0.498404 4
2910 CA CT 0.223794 5
2911 HA HP 0.029571 6
2912 CB CT -0.063494 7
2913 HB1 HC 0.089473 8
2914 HB2 HC 0.089473 9
2915 CG CC -0.005485 10
2916 ND1 NA -0.014619 11
2917 HD1 H 0.275668 12
2918 CE1 CR -0.020417 13
2919 HE1 H5 0.220661 14
2920 NE2 NA -0.119388 15
2921 HE2 H 0.363590 16
2922 CD2 CW -0.156771 17
2923 HD2 H4 0.221434 18
2924 C C 0.737512 19
2925 O O -0.621000 20
2926 [ bonds ]
2927 N H1
2928 N H2
2929 N H3
2930 N CA
2931 CA HA
2932 CA CB
2933 CA C
2934 CB HB1
2935 CB HB2
2936 CB CG
2937 CG ND1
2938 CG CD2
2939 ND1 HD1
2940 ND1 CE1
2941 CE1 HE1
2942 CE1 NE2
2943 NE2 HE2
2944 NE2 CD2
2945 CD2 HD2
2946 C O
2947 C +N
2948 [ impropers ]
2949 CA +N C O
2950 CG CE1 ND1 HD1
2951 CE1 CD2 NE2 HE2
2952 CG NE2 CD2 HD2
2953 ND1 NE2 CE1 HE1
2954 ND1 CD2 CG CB
2956 [ NTRP ]
2957 [ atoms ]
2958 N N3 -0.621979 1
2959 H1 H 0.457326 2
2960 H2 H 0.457326 3
2961 H3 H 0.457326 4
2962 CA CT 0.117919 5
2963 HA HP 0.073247 6
2964 CB CT -0.053219 7
2965 HB1 HC 0.055273 8
2966 HB2 HC 0.055273 9
2967 CG C* -0.144090 10
2968 CD1 CW -0.172104 11
2969 HD1 H4 0.179500 12
2970 NE1 NA -0.300089 13
2971 HE1 H 0.343546 14
2972 CE2 CN 0.145233 15
2973 CZ2 CA -0.220933 16
2974 HZ2 HA 0.135970 17
2975 CH2 CA -0.139029 18
2976 HH2 HA 0.123118 19
2977 CZ3 CA -0.177371 20
2978 HZ3 HA 0.122346 21
2979 CE3 CA -0.170285 22
2980 HE3 HA 0.135963 23
2981 CD2 CB 0.083829 24
2982 C C 0.626460 25
2983 O O -0.570557 26
2984 [ bonds ]
2985 N H1
2986 N H2
2987 N H3
2988 N CA
2989 CA HA
2990 CA CB
2991 CA C
2992 CB HB1
2993 CB HB2
2994 CB CG
2995 CG CD1
2996 CG CD2
2997 CD1 HD1
2998 CD1 NE1
2999 NE1 HE1
3000 NE1 CE2
3001 CE2 CZ2
3002 CE2 CD2
3003 CZ2 HZ2
3004 CZ2 CH2
3005 CH2 HH2
3006 CH2 CZ3
3007 CZ3 HZ3
3008 CZ3 CE3
3009 CE3 HE3
3010 CE3 CD2
3011 C O
3012 C +N
3013 [ impropers ]
3014 CA +N C O
3015 CD1 CE2 NE1 HE1
3016 CE2 CH2 CZ2 HZ2
3017 CZ2 CZ3 CH2 HH2
3018 CH2 CE3 CZ3 HZ3
3019 CZ3 CD2 CE3 HE3
3020 CG NE1 CD1 HD1
3021 CD1 CG CB CD2
3023 [ NPHE ]
3024 [ atoms ]
3025 N N3 -0.629494 1
3026 H1 H 0.459831 2
3027 H2 H 0.459831 3
3028 H3 H 0.459831 4
3029 CA CT 0.175018 5
3030 HA HP 0.051530 6
3031 CB CT -0.056597 7
3032 HB1 HC 0.044331 8
3033 HB2 HC 0.044331 9
3034 CG CA 0.000827 10
3035 CD1 CA -0.101529 11
3036 HD1 HA 0.108610 12
3037 CE1 CA -0.156341 13
3038 HE1 HA 0.128346 14
3039 CZ CA -0.104791 15
3040 HZ HA 0.119084 16
3041 CE2 CA -0.156341 17
3042 HE2 HA 0.128346 18
3043 CD2 CA -0.101529 19
3044 HD2 HA 0.108610 20
3045 C C 0.596118 21
3046 O O -0.578021 22
3047 [ bonds ]
3048 N H1
3049 N H2
3050 N H3
3051 N CA
3052 CA HA
3053 CA CB
3054 CA C
3055 CB HB1
3056 CB HB2
3057 CB CG
3058 CG CD1
3059 CG CD2
3060 CD1 HD1
3061 CD1 CE1
3062 CE1 HE1
3063 CE1 CZ
3064 CZ HZ
3065 CZ CE2
3066 CE2 HE2
3067 CE2 CD2
3068 CD2 HD2
3069 C O
3070 C +N
3071 [ impropers ]
3072 CA +N C O
3073 CG CE2 CD2 HD2
3074 CZ CD2 CE2 HE2
3075 CE1 CE2 CZ HZ
3076 CD1 CZ CE1 HE1
3077 CG CE1 CD1 HD1
3078 CD1 CD2 CG CB
3080 [ NTYR ]
3081 [ atoms ]
3082 N N3 -0.592849 1
3083 H1 H 0.447616 2
3084 H2 H 0.447616 3
3085 H3 H 0.447616 4
3086 CA CT 0.090652 5
3087 HA HP 0.113265 6
3088 CB CT -0.050705 7
3089 HB1 HC 0.006441 8
3090 HB2 HC 0.006441 9
3091 CG CA 0.130909 10
3092 CD1 CA -0.198282 11
3093 HD1 HA 0.148246 12
3094 CE1 CA -0.213863 13
3095 HE1 HA 0.148090 14
3096 CZ C 0.242629 15
3097 OH OH -0.475387 16
3098 HH HO 0.370782 17
3099 CE2 CA -0.213863 18
3100 HE2 HA 0.148090 19
3101 CD2 CA -0.198282 20
3102 HD2 HA 0.148246 21
3103 C C 0.620893 22
3104 O O -0.574301 23
3105 [ bonds ]
3106 N H1
3107 N H2
3108 N H3
3109 N CA
3110 CA HA
3111 CA CB
3112 CA C
3113 CB HB1
3114 CB HB2
3115 CB CG
3116 CG CD1
3117 CG CD2
3118 CD1 HD1
3119 CD1 CE1
3120 CE1 HE1
3121 CE1 CZ
3122 CZ OH
3123 CZ CE2
3124 OH HH
3125 CE2 HE2
3126 CE2 CD2
3127 CD2 HD2
3128 C O
3129 C +N
3130 [ impropers ]
3131 CA +N C O
3132 CG CE2 CD2 HD2
3133 CZ CD2 CE2 HE2
3134 CD1 CZ CE1 HE1
3135 CG CE1 CD1 HD1
3136 CD1 CD2 CG CB
3137 CE1 CE2 CZ OH
3140 [ NGLU ]
3141 [ atoms ]
3142 N N3 -0.465328 1
3143 H1 H 0.405109 2
3144 H2 H 0.405109 3
3145 H3 H 0.405109 4
3146 CA CT 0.127199 5
3147 HA HP 0.023038 6
3148 CB CT 0.088282 7
3149 HB1 HC -0.034219 8
3150 HB2 HC -0.034219 9
3151 CG CT -0.009673 10
3152 HG1 HC -0.021524 11
3153 HG2 HC -0.021524 12
3154 CD C 0.740015 13
3155 OE1 O2 -0.780545 14
3156 OE2 O2 -0.780545 15
3157 C C 0.552551 16
3158 O O -0.598835 17
3159 [ bonds ]
3160 N H1
3161 N H2
3162 N H3
3163 N CA
3164 CA HA
3165 CA CB
3166 CA C
3167 CB HB1
3168 CB HB2
3169 CB CG
3170 CG HG1
3171 CG HG2
3172 CG CD
3173 CD OE1
3174 CD OE2
3175 C O
3176 C +N
3177 [ impropers ]
3178 CA +N C O
3179 CG OE1 CD OE2
3181 [ NASP ]
3182 [ atoms ]
3183 N N3 -0.588807 1
3184 H1 H 0.446269 2
3185 H2 H 0.446269 3
3186 H3 H 0.446269 4
3187 CA CT 0.015024 5
3188 HA HP 0.090798 6
3189 CB CT -0.071792 7
3190 HB1 HC 0.002802 8
3191 HB2 HC 0.002802 9
3192 CG C 0.770432 10
3193 OD1 O2 -0.787966 11
3194 OD2 O2 -0.787966 12
3195 C C 0.602072 13
3196 O O -0.586206 14
3197 [ bonds ]
3198 N H1
3199 N H2
3200 N H3
3201 N CA
3202 CA HA
3203 CA CB
3204 CA C
3205 CB HB1
3206 CB HB2
3207 CB CG
3208 CG OD1
3209 CG OD2
3210 C O
3211 C +N
3212 [ impropers ]
3213 CA +N C O
3214 CB OD1 CG OD2
3216 [ NLYS ]
3217 [ atoms ]
3218 N N3 -0.743778 1
3219 H1 H 0.497926 2
3220 H2 H 0.497926 3
3221 H3 H 0.497926 4
3222 CA CT 0.163115 5
3223 HA HP 0.070671 6
3224 CB CT -0.044702 7
3225 HB1 HC 0.023815 8
3226 HB2 HC 0.023815 9
3227 CG CT 0.007065 10
3228 HG1 HC 0.017881 11
3229 HG2 HC 0.017881 12
3230 CD CT -0.061357 13
3231 HD1 HC 0.065779 14
3232 HD2 HC 0.065779 15
3233 CE CT -0.029056 16
3234 HE1 HP 0.102772 17
3235 HE2 HP 0.102772 18
3236 NZ N3 -0.181839 19
3237 HZ1 H 0.289529 20
3238 HZ2 H 0.289529 21
3239 HZ3 H 0.289529 22
3240 C C 0.633667 23
3241 O O -0.596645 24
3242 [ bonds ]
3243 N H1
3244 N H2
3245 N H3
3246 N CA
3247 CA HA
3248 CA CB
3249 CA C
3250 CB HB1
3251 CB HB2
3252 CB CG
3253 CG HG1
3254 CG HG2
3255 CG CD
3256 CD HD1
3257 CD HD2
3258 CD CE
3259 CE HE1
3260 CE HE2
3261 CE NZ
3262 NZ HZ1
3263 NZ HZ2
3264 NZ HZ3
3265 C O
3266 C +N
3267 [ impropers ]
3268 CA +N C O
3270 [ NPRO ]
3271 [ atoms ]
3272 N N3 -0.421739 1
3273 H1 H 0.471857 2
3274 H2 H 0.471857 3
3275 CD CT 0.048486 4
3276 HD1 HP 0.039901 5
3277 HD2 HP 0.039901 6
3278 CG CT 0.106081 7
3279 HG1 HC -0.000632 8
3280 HG2 HC -0.000632 9
3281 CB CT -0.123305 10
3282 HB1 HC 0.028355 11
3283 HB2 HC 0.028355 12
3284 CA CT 0.251986 13
3285 HA HP -0.021715 14
3286 C C 0.680470 15
3287 O O -0.599226 16
3288 [ bonds ]
3289 N H1
3290 N H2
3291 N CD
3292 N CA
3293 CD HD1
3294 CD HD2
3295 CD CG
3296 CG HG1
3297 CG HG2
3298 CG CB
3299 CB HB1
3300 CB HB2
3301 CB CA
3302 CA HA
3303 CA C
3304 C O
3305 C +N
3306 [ impropers ]
3307 CA +N C O
3309 [ NCYS ]
3310 [ atoms ]
3311 N N3 -0.610355 1
3312 H1 H 0.453452 2
3313 H2 H 0.453452 3
3314 H3 H 0.453452 4
3315 CA CT 0.072150 5
3316 HA HP 0.083203 6
3317 CB CT -0.155113 7
3318 HB1 H1 0.113742 8
3319 HB2 H1 0.113742 9
3320 SG SH -0.293380 10
3321 HG HS 0.190705 11
3322 C C 0.747857 12
3323 O O -0.622908 13
3324 [ bonds ]
3325 N H1
3326 N H2
3327 N H3
3328 N CA
3329 CA HA
3330 CA CB
3331 CA C
3332 CB HB1
3333 CB HB2
3334 CB SG
3335 SG HG
3336 C O
3337 C +N
3338 [ impropers ]
3339 CA +N C O
3341 [ NCYX ]
3342 [ atoms ]
3343 N N3 0.20690 1
3344 H1 H 0.18150 2
3345 H2 H 0.18150 3
3346 H3 H 0.18150 4
3347 CA CT 0.10550 5
3348 HA HP 0.09220 6
3349 CB CT -0.02770 7
3350 HB1 H1 0.06800 8
3351 HB2 H1 0.06800 9
3352 SG S -0.09840 10
3353 C C 0.61230 11
3354 O O -0.57130 12
3355 [ bonds ]
3356 N H1
3357 N H2
3358 N H3
3359 N CA
3360 CA HA
3361 CA CB
3362 CA C
3363 CB HB2
3364 CB HB1
3365 CB SG
3366 C O
3367 C +N
3368 [ impropers ]
3369 CA +N C O
3371 [ NMET ]
3372 [ atoms ]
3373 N N3 -0.597213 1
3374 H1 H 0.449071 2
3375 H2 H 0.449071 3
3376 H3 H 0.449071 4
3377 CA CT 0.060906 5
3378 HA HP 0.075421 6
3379 CB CT 0.051523 7
3380 HB1 HC 0.038926 8
3381 HB2 HC 0.038926 9
3382 CG CT -0.254386 10
3383 HG1 H1 0.129517 11
3384 HG2 H1 0.129517 12
3385 SD S -0.206852 13
3386 CE CT -0.284358 14
3387 HE1 H1 0.128754 15
3388 HE2 H1 0.128754 16
3389 HE3 H1 0.128754 17
3390 C C 0.683639 18
3391 O O -0.599042 19
3392 [ bonds ]
3393 N H1
3394 N H2
3395 N H3
3396 N CA
3397 CA HA
3398 CA CB
3399 CA C
3400 CB HB1
3401 CB HB2
3402 CB CG
3403 CG HG1
3404 CG HG2
3405 CG SD
3406 SD CE
3407 CE HE1
3408 CE HE2
3409 CE HE3
3410 C O
3411 C +N
3412 [ impropers ]
3413 CA +N C O