| blob | 91ea601a8bf7a808fb14b1a4fa00be02236fd554 |
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 [ dihedrals ]
217 CA C +N +H
218 O C +N +H
219 -C N CA CB
220 -C N CA C
221 CA C +N +CA
222 O C +N +CA
223 -C N CA HA1
224 -C N CA HA2
225 HA1 CA C +N
226 HA2 CA C +N
227 [ impropers ]
228 -C CA N H
229 CA +N C O
232 [ SER ]
233 [ atoms ]
234 N N -0.541430 1
235 H H 0.345415 2
236 CA CT 0.118140 3
237 HA H1 0.142177 4
238 CB CT 0.146998 5
239 HB1 H1 0.040081 6
240 HB2 H1 0.040081 7
241 OG OH -0.640312 8
242 HG HO 0.446255 9
243 C C 0.483424 10
244 O O -0.580829 11
245 [ bonds ]
246 N H
247 N CA
248 CA HA
249 CA CB
250 CA C
251 CB HB1
252 CB HB2
253 CB OG
254 OG HG
255 C O
256 -C N
257 [ impropers ]
258 -C CA N H
259 CA +N C O
261 [ THR ]
262 [ atoms ]
263 N N -0.245382 1
264 H H 0.255339 2
265 CA CT -0.271249 3
266 HA H1 0.163757 4
267 CB CT 0.237868 5
268 HB H1 0.044688 6
269 CG2 CT -0.176489 7
270 HG21 HC 0.060019 8
271 HG22 HC 0.060019 9
272 HG23 HC 0.060019 10
273 OG1 OH -0.601931 11
274 HG1 HO 0.405484 12
275 C C 0.559878 13
276 O O -0.552020 14
277 [ bonds ]
278 N H
279 N CA
280 CA HA
281 CA CB
282 CA C
283 CB HB
284 CB CG2
285 CB OG1
286 CG2 HG21
287 CG2 HG22
288 CG2 HG23
289 OG1 HG1
290 C O
291 -C N
292 [ impropers ]
293 -C CA N H
294 CA +N C O
296 [ LEU ]
297 [ atoms ]
298 N N -0.355153 1
299 H H 0.262417 2
300 CA CT -0.101497 3
301 HA H1 0.136951 4
302 CB CT -0.144399 5
303 HB1 HC 0.052533 6
304 HB2 HC 0.052533 7
305 CG CT 0.191982 8
306 HG HC 0.000825 9
307 CD1 CT -0.123036 10
308 HD11 HC 0.022376 11
309 HD12 HC 0.022376 12
310 HD13 HC 0.022376 13
311 CD2 CT -0.123036 14
312 HD21 HC 0.022376 15
313 HD22 HC 0.022376 16
314 HD23 HC 0.022376 17
315 C C 0.573471 18
316 O O -0.557847 19
317 [ bonds ]
318 N H
319 N CA
320 CA HA
321 CA CB
322 CA C
323 CB HB1
324 CB HB2
325 CB CG
326 CG HG
327 CG CD1
328 CG CD2
329 CD1 HD11
330 CD1 HD12
331 CD1 HD13
332 CD2 HD21
333 CD2 HD22
334 CD2 HD23
335 C O
336 -C N
337 [ impropers ]
338 -C CA N H
339 CA +N C O
341 [ ILE ]
342 [ atoms ]
343 N N -0.451047 1
344 H H 0.328831 2
345 CA CT -0.101874 3
346 HA H1 0.174193 4
347 CB CT 0.062238 5
348 HB HC 0.061662 6
349 CG2 CT -0.129989 7
350 HG21 HC 0.030227 8
351 HG22 HC 0.030227 9
352 HG23 HC 0.030227 10
353 CG1 CT 0.022230 11
354 HG11 HC 0.011551 12
355 HG12 HC 0.011551 13
356 CD CT -0.101251 14
357 HD1 HC 0.023792 15
358 HD2 HC 0.023792 16
359 HD3 HC 0.023792 17
360 C C 0.569383 18
361 O O -0.619535 19
362 [ bonds ]
363 N H
364 N CA
365 CA HA
366 CA CB
367 CA C
368 CB HB
369 CB CG2
370 CB CG1
371 CG2 HG21
372 CG2 HG22
373 CG2 HG23
374 CG1 HG11
375 CG1 HG12
376 CG1 CD
377 CD HD1
378 CD HD2
379 CD HD3
380 C O
381 -C N
382 [ impropers ]
383 -C CA N H
384 CA +N C O
386 [ VAL ]
387 [ atoms ]
388 N N -0.450087 1
389 H H 0.440048 2
390 CA CT -0.051858 3
391 HA H1 -0.026204 4
392 CB CT 0.395217 5
393 HB HC -0.115672 6
394 CG1 CT -0.090132 7
395 HG11 HC -0.008985 8
396 HG12 HC -0.008985 9
397 HG13 HC -0.008985 10
398 CG2 CT -0.090132 11
399 HG21 HC -0.008985 12
400 HG22 HC -0.008985 13
401 HG23 HC -0.008985 14
402 C C 0.447359 15
403 O O -0.404629 16
404 [ bonds ]
405 N H
406 N CA
407 CA HA
408 CA CB
409 CA C
410 CB HB
411 CB CG1
412 CB CG2
413 CG1 HG11
414 CG1 HG12
415 CG1 HG13
416 CG2 HG21
417 CG2 HG22
418 CG2 HG23
419 C O
420 -C N
421 [ impropers ]
422 -C CA N H
423 CA +N C O
425 [ ASN ]
426 [ atoms ]
427 N N -0.430106 1
428 H H 0.254543 2
429 CA CT 0.044609 3
430 HA H1 0.059601 4
431 CB CT -0.093650 5
432 HB1 HC 0.043321 6
433 HB2 HC 0.043321 7
434 CG C 0.583519 8
435 OD1 O -0.526813 9
436 ND2 N -0.781735 10
437 HD21 H 0.355079 11
438 HD22 H 0.355079 12
439 C C 0.617141 13
440 O O -0.523909 14
441 [ bonds ]
442 N H
443 N CA
444 CA HA
445 CA CB
446 CA C
447 CB HB1
448 CB HB2
449 CB CG
450 CG OD1
451 CG ND2
452 ND2 HD21
453 ND2 HD22
454 C O
455 -C N
456 [ impropers ]
457 -C CA N H
458 CA +N C O
459 CB ND2 CG OD1
460 CG HD21 ND2 HD22
462 [ GLN ]
463 [ atoms ]
464 N N -0.387353 1
465 H H 0.300605 2
466 CA CT 0.037470 3
467 HA H1 0.152255 4
468 CB CT -0.032112 5
469 HB1 HC 0.030995 6
470 HB2 HC 0.030995 7
471 CG CT -0.020264 8
472 HG1 HC 0.030791 9
473 HG2 HC 0.030791 10
474 CD C 0.667812 11
475 OE1 O -0.628483 12
476 NE2 N -0.883393 13
477 HE21 H 0.408312 14
478 HE22 H 0.408312 15
479 C C 0.418577 16
480 O O -0.565310 17
481 [ bonds ]
482 N H
483 N CA
484 CA HA
485 CA CB
486 CA C
487 CB HB1
488 CB HB2
489 CB CG
490 CG HG1
491 CG HG2
492 CG CD
493 CD OE1
494 CD NE2
495 NE2 HE21
496 NE2 HE22
497 C O
498 -C N
499 [ impropers ]
500 -C CA N H
501 CA +N C O
502 CG NE2 CD OE1
503 CD HE21 NE2 HE22
505 [ ARG ]
506 [ atoms ]
507 N N -0.300879 1
508 H H 0.233693 2
509 CA CT -0.131381 3
510 HA H1 0.053266 4
511 CB CT 0.036707 5
512 HB1 HC 0.028012 6
513 HB2 HC 0.028012 7
514 CG CT 0.012454 8
515 HG1 HC 0.002964 9
516 HG2 HC 0.002964 10
517 CD CT 0.126329 11
518 HD1 H1 0.068148 12
519 HD2 H1 0.068148 13
520 NE N2 -0.464890 14
521 HE H 0.326274 15
522 CZ CA 0.565543 16
523 NH1 N2 -0.685774 17
524 HH11 H 0.391052 18
525 HH12 H 0.391052 19
526 NH2 N2 -0.685774 20
527 HH21 H 0.391052 21
528 HH22 H 0.391052 22
529 C C 0.730308 23
530 O O -0.578332 24
531 [ bonds ]
532 N H
533 N CA
534 CA HA
535 CA CB
536 CA C
537 CB HB1
538 CB HB2
539 CB CG
540 CG HG1
541 CG HG2
542 CG CD
543 CD HD1
544 CD HD2
545 CD NE
546 NE HE
547 NE CZ
548 CZ NH1
549 CZ NH2
550 NH1 HH11
551 NH1 HH12
552 NH2 HH21
553 NH2 HH22
554 C O
555 -C N
556 [ impropers ]
557 -C CA N H
558 CA +N C O
559 NE NH1 CZ NH2
560 CD CZ NE HE
561 CZ HH11 NH1 HH12
562 CZ HH21 NH2 HH22
564 [ HID ]
565 [ atoms ]
566 N N -0.506799 1
567 H H 0.351021 2
568 CA CT 0.119066 3
569 HA H1 0.137761 4
570 CB CT -0.122638 5
571 HB1 HC 0.086329 6
572 HB2 HC 0.086329 7
573 CG CC -0.001547 8
574 ND1 NA -0.205785 9
575 HD1 H 0.318273 10
576 CE1 CR 0.147273 11
577 HE1 H5 0.122182 12
578 NE2 NB -0.601482 13
579 CD2 CV 0.043744 14
580 HD2 H4 0.110157 15
581 C C 0.515947 16
582 O O -0.599831 17
583 [ bonds ]
584 N H
585 N CA
586 CA HA
587 CA CB
588 CA C
589 CB HB1
590 CB HB2
591 CB CG
592 CG ND1
593 CG CD2
594 ND1 HD1
595 ND1 CE1
596 CE1 HE1
597 CE1 NE2
598 NE2 CD2
599 CD2 HD2
600 C O
601 -C N
602 [ impropers ]
603 -C CA N H
604 CA +N C O
605 CG CE1 ND1 HD1
606 CG NE2 CD2 HD2
607 ND1 NE2 CE1 HE1
608 ND1 CD2 CG CB
610 [ HIE ]
611 [ atoms ]
612 N N -0.528120 1
613 H H 0.281695 2
614 CA CT 0.031249 3
615 HA H1 0.085175 4
616 CB CT -0.152267 5
617 HB1 HC 0.054608 6
618 HB2 HC 0.054608 7
619 CG CC 0.278406 8
620 ND1 NB -0.423316 9
621 CE1 CR 0.025960 10
622 HE1 H5 0.126832 11
623 NE2 NA -0.097984 12
624 HE2 H 0.266865 13
625 CD2 CW -0.297563 14
626 HD2 H4 0.160413 15
627 C C 0.662405 16
628 O O -0.528966 17
629 [ bonds ]
630 N H
631 N CA
632 CA HA
633 CA CB
634 CA C
635 CB HB2
636 CB HB1
637 CB CG
638 CG ND1
639 CG CD2
640 ND1 CE1
641 CE1 HE1
642 CE1 NE2
643 NE2 HE2
644 NE2 CD2
645 CD2 HD2
646 C O
647 -C N
648 [ impropers ]
649 -C CA N H
650 CA +N C O
651 CE1 CD2 NE2 HE2
652 CG NE2 CD2 HD2
653 ND1 NE2 CE1 HE1
654 ND1 CD2 CG CB
656 [ HIP ]
657 [ atoms ]
658 N N -0.150599 1
659 H H 0.174903 2
660 CA CT -0.139355 3
661 HA H1 0.103647 4
662 CB CT -0.105724 5
663 HB1 HC 0.102146 6
664 HB2 HC 0.102146 7
665 CG CC 0.051128 8
666 ND1 NA 0.002100 9
667 HD1 H 0.258443 10
668 CE1 CR -0.033333 11
669 HE1 H5 0.218884 12
670 NE2 NA -0.140978 13
671 HE2 H 0.353373 14
672 CD2 CW -0.143848 15
673 HD2 H4 0.213519 16
674 C C 0.675645 17
675 O O -0.542097 18
676 [ bonds ]
677 N H
678 N CA
679 CA HA
680 CA CB
681 CA C
682 CB HB1
683 CB HB2
684 CB CG
685 CG ND1
686 CG CD2
687 ND1 HD1
688 ND1 CE1
689 CE1 HE1
690 CE1 NE2
691 NE2 HE2
692 NE2 CD2
693 CD2 HD2
694 C O
695 -C N
696 [ impropers ]
697 -C CA N H
698 CA +N C O
699 CG CE1 ND1 HD1
700 CE1 CD2 NE2 HE2
701 CG NE2 CD2 HD2
702 ND1 NE2 CE1 HE1
703 ND1 CD2 CG CB
705 [ TRP ]
706 [ atoms ]
707 N N -0.427579 1
708 H H 0.241716 2
709 CA CT -0.020082 3
710 HA H1 0.106629 4
711 CB CT -0.098364 5
712 HB1 HC 0.065424 6
713 HB2 HC 0.065424 7
714 CG C* -0.099797 8
715 CD1 CW -0.174053 9
716 HD1 H4 0.170633 10
717 NE1 NA -0.298433 11
718 HE1 H 0.322375 12
719 CE2 CN 0.141523 13
720 CZ2 CA -0.210701 14
721 HZ2 HA 0.125512 15
722 CH2 CA -0.133022 16
723 HH2 HA 0.119467 17
724 CZ3 CA -0.164054 18
725 HZ3 HA 0.119250 19
726 CE3 CA -0.153992 20
727 HE3 HA 0.123084 21
728 CD2 CB 0.089641 22
729 C C 0.584129 23
730 O O -0.494730 24
731 [ bonds ]
732 N H
733 N CA
734 CA HA
735 CA CB
736 CA C
737 CB HB1
738 CB HB2
739 CB CG
740 CG CD1
741 CG CD2
742 CD1 HD1
743 CD1 NE1
744 NE1 HE1
745 NE1 CE2
746 CE2 CZ2
747 CE2 CD2
748 CZ2 HZ2
749 CZ2 CH2
750 CH2 HH2
751 CH2 CZ3
752 CZ3 HZ3
753 CZ3 CE3
754 CE3 HE3
755 CE3 CD2
756 C O
757 -C N
758 [ impropers ]
759 -C CA N H
760 CA +N C O
761 CD1 CE2 NE1 HE1
762 CE2 CH2 CZ2 HZ2
763 CZ2 CZ3 CH2 HH2
764 CH2 CE3 CZ3 HZ3
765 CZ3 CD2 CE3 HE3
766 CG NE1 CD1 HD1
767 CD1 CG CB CD2
769 [ PHE ]
770 [ atoms ]
771 N N -0.371290 1
772 H H 0.234053 2
773 CA CT -0.030057 3
774 HA H1 0.102448 4
775 CB CT -0.098720 5
776 HB1 HC 0.060989 6
777 HB2 HC 0.060989 7
778 CG CA 0.021313 8
779 CD1 CA -0.083109 9
780 HD1 HA 0.098466 10
781 CE1 CA -0.156974 11
782 HE1 HA 0.123731 12
783 CZ CA -0.099824 13
784 HZ HA 0.114679 14
785 CE2 CA -0.156974 15
786 HE2 HA 0.123731 16
787 CD2 CA -0.083109 17
788 HD2 HA 0.098466 18
789 C C 0.547987 19
790 O O -0.506795 20
791 [ bonds ]
792 N H
793 N CA
794 CA HA
795 CA CB
796 CA C
797 CB HB1
798 CB HB2
799 CB CG
800 CG CD1
801 CG CD2
802 CD1 HD1
803 CD1 CE1
804 CE1 HE1
805 CE1 CZ
806 CZ HZ
807 CZ CE2
808 CE2 HE2
809 CE2 CD2
810 CD2 HD2
811 C O
812 -C N
813 [ impropers ]
814 -C CA N H
815 CA +N C O
816 CG CE2 CD2 HD2
817 CZ CD2 CE2 HE2
818 CE1 CE2 CZ HZ
819 CD1 CZ CE1 HE1
820 CG CE1 CD1 HD1
821 CD1 CD2 CG CB
823 [ TYR ]
824 [ atoms ]
825 N N -0.487560 1
826 H H 0.263521 2
827 CA CT 0.009614 3
828 HA H1 0.095501 4
829 CB CT -0.051853 5
830 HB1 HC 0.019145 6
831 HB2 HC 0.019145 7
832 CG CA 0.112601 8
833 CD1 CA -0.183461 9
834 HD1 HA 0.132715 10
835 CE1 CA -0.181823 11
836 HE1 HA 0.137303 12
837 CZ C 0.206277 13
838 OH OH -0.421233 14
839 HH HO 0.329691 15
840 CE2 CA -0.181823 16
841 HE2 HA 0.137303 17
842 CD2 CA -0.183461 18
843 HD2 HA 0.132715 19
844 C C 0.622290 20
845 O O -0.526607 21
846 [ bonds ]
847 N H
848 N CA
849 CA HA
850 CA CB
851 CA C
852 CB HB1
853 CB HB2
854 CB CG
855 CG CD1
856 CG CD2
857 CD1 HD1
858 CD1 CE1
859 CE1 HE1
860 CE1 CZ
861 CZ OH
862 CZ CE2
863 OH HH
864 CE2 HE2
865 CE2 CD2
866 CD2 HD2
867 C O
868 -C N
869 [ impropers ]
870 -C CA N H
871 CA +N C O
872 CG CE2 CD2 HD2
873 CZ CD2 CE2 HE2
874 CD1 CZ CE1 HE1
875 CG CE1 CD1 HD1
876 CD1 CD2 CG CB
877 CE1 CE2 CZ OH
879 [ GLU ]
880 [ atoms ]
881 N N -0.423392 1
882 H H 0.306811 2
883 CA CT 0.031633 3
884 HA H1 0.065100 4
885 CB CT 0.074772 5
886 HB1 HC -0.003535 6
887 HB2 HC -0.003535 7
888 CG CT -0.033909 8
889 HG1 HC -0.004135 9
890 HG2 HC -0.004135 10
891 CD C 0.765188 11
892 OE1 O2 -0.824035 12
893 OE2 O2 -0.824035 13
894 C C 0.469735 14
895 O O -0.592528 15
896 [ bonds ]
897 N H
898 N CA
899 CA HA
900 CA CB
901 CA C
902 CB HB1
903 CB HB2
904 CB CG
905 CG HG1
906 CG HG2
907 CG CD
908 CD OE1
909 CD OE2
910 C O
911 -C N
912 [ impropers ]
913 -C CA N H
914 CA +N C O
915 CG OE1 CD OE2
917 [ ASP ]
918 [ atoms ]
919 N N -0.558201 1
920 H H 0.319676 2
921 CA CT 0.007225 3
922 HA H1 0.082375 4
923 CB CT -0.047555 5
924 HB1 HC -0.014836 6
925 HB2 HC -0.014836 7
926 CG C 0.745168 8
927 OD1 O2 -0.730385 9
928 OD2 O2 -0.730385 10
929 C C 0.443199 11
930 O O -0.501445 12
931 [ bonds ]
932 N H
933 N CA
934 CA HA
935 CA CB
936 CA C
937 CB HB1
938 CB HB2
939 CB CG
940 CG OD1
941 CG OD2
942 C O
943 -C N
944 [ impropers ]
945 -C CA N H
946 CA +N C O
947 CB OD1 CG OD2
949 [ LYS ]
950 [ atoms ]
951 N N -0.435875 1
952 H H 0.251302 2
953 CA CT -0.038773 3
954 HA H1 0.129478 4
955 CB CT -0.108273 5
956 HB1 HC 0.045214 6
957 HB2 HC 0.045214 7
958 CG CT 0.033341 8
959 HG1 HC 0.010208 9
960 HG2 HC 0.010208 10
961 CD CT -0.047841 11
962 HD1 HC 0.070715 12
963 HD2 HC 0.070715 13
964 CE CT -0.069974 14
965 HE1 HP 0.119522 15
966 HE2 HP 0.119522 16
967 NZ N3 -0.250358 17
968 HZ1 H 0.294561 18
969 HZ2 H 0.294561 19
970 HZ3 H 0.294561 20
971 C C 0.725129 21
972 O O -0.563157 22
973 [ bonds ]
974 N H
975 N CA
976 CA HA
977 CA CB
978 CA C
979 CB HB1
980 CB HB2
981 CB CG
982 CG HG1
983 CG HG2
984 CG CD
985 CD HD1
986 CD HD2
987 CD CE
988 CE HE1
989 CE HE2
990 CE NZ
991 NZ HZ1
992 NZ HZ2
993 NZ HZ3
994 C O
995 -C N
996 [ impropers ]
997 -C CA N H
998 CA +N C O
1000 [ ORN ] ; charges taken from amber99.prm of tinker 4.0
1001 [ atoms ]
1002 N N -0.34790 1
1003 H H 0.27470 2
1004 CA CT -0.24000 3
1005 HA H1 0.14260 4
1006 CB CT 0.00990 5
1007 HB1 HC 0.03620 6
1008 HB2 HC 0.03620 7
1009 CG CT -0.02790 8
1010 HG1 HC 0.06210 9
1011 HG2 HC 0.06210 10
1012 CD CT -0.01430 11
1013 HD1 HP 0.11350 12
1014 HD2 HP 0.11350 13
1015 NE N3 -0.38540 14
1016 HE1 H 0.34000 15
1017 HE2 H 0.34000 16
1018 HE3 H 0.34000 17
1019 C C 0.73410 18
1020 O O -0.58940 19
1021 [ bonds ]
1022 N H
1023 N CA
1024 CA HA
1025 CA CB
1026 CA C
1027 CB HB1
1028 CB HB2
1029 CB CG
1030 CG HG1
1031 CG HG2
1032 CG CD
1033 CD HD1
1034 CD HD2
1035 CD NE
1036 NE HE1
1037 NE HE2
1038 NE HE3
1039 C O
1040 -C N
1041 [ impropers ]
1042 -C CA N H
1043 CA +N C O
1045 [ DAB ] ; sidechain charges fit to maintain heavy atom charge group trend LYS -> ORN -> DAB
1046 [ atoms ]
1047 N N -0.34790 1
1048 H H 0.27470 2
1049 CA CT -0.24000 3
1050 HA H1 0.14260 4
1051 CB CT 0.02920 5
1052 HB1 HC 0.07470 6
1053 HB2 HC 0.07470 7
1054 CG CT -0.01430 8
1055 HG1 HP 0.11350 9
1056 HG2 HP 0.11350 10
1057 ND N3 -0.38540 11
1058 HD1 H 0.34000 12
1059 HD2 H 0.34000 13
1060 HD3 H 0.34000 14
1061 C C 0.73410 15
1062 O O -0.58940 16
1063 [ bonds ]
1064 N H
1065 N CA
1066 CA HA
1067 CA CB
1068 CA C
1069 CB HB1
1070 CB HB2
1071 CB CG
1072 CG HG1
1073 CG HG2
1074 CG ND
1075 ND HD1
1076 ND HD2
1077 ND HD3
1078 C O
1079 -C N
1080 [ impropers ]
1081 -C CA N H
1082 CA +N C O
1084 [ LYN ]
1085 [ atoms ]
1086 N N -0.415700 1
1087 H H 0.271900 2
1088 CA CT -0.072060 3
1089 HA H1 0.099400 4
1090 CB CT -0.048450 5
1091 HB1 HC 0.034000 6
1092 HB2 HC 0.034000 7
1093 CG CT 0.066120 8
1094 HG1 HC 0.010410 9
1095 HG2 HC 0.010410 10
1096 CD CT -0.037680 11
1097 HD1 HC 0.011550 12
1098 HD2 HC 0.011550 13
1099 CE CT 0.326040 14
1100 HE1 HP -0.033580 15
1101 HE2 HP -0.033580 16
1102 NZ N3 -1.035810 17
1103 HZ1 H 0.386040 18
1104 HZ2 H 0.386040 19
1105 C C 0.597300 20
1106 O O -0.567900 21
1107 [ bonds ]
1108 N H
1109 N CA
1110 CA HA
1111 CA CB
1112 CA C
1113 CB HB1
1114 CB HB2
1115 CB CG
1116 CG HG1
1117 CG HG2
1118 CG CD
1119 CD HD1
1120 CD HD2
1121 CD CE
1122 CE HE1
1123 CE HE2
1124 CE NZ
1125 NZ HZ1
1126 NZ HZ2
1127 C O
1128 -C N
1129 [ impropers ]
1130 -C CA N H
1131 CA +N C O
1133 [ PRO ]
1134 [ atoms ]
1135 N N -0.088116 1
1136 CD CT -0.011906 2
1137 HD1 H1 0.043951 3
1138 HD2 H1 0.043950 4
1139 CG CT 0.013059 5
1140 HG1 HC 0.019574 6
1141 HG2 HC 0.019574 7
1142 CB CT -0.003351 8
1143 HB1 HC 0.019352 9
1144 HB2 HC 0.019352 10
1145 CA CT -0.034577 11
1146 HA H1 0.059977 12
1147 C C 0.333720 13
1148 O O -0.434559 14
1149 [ bonds ]
1150 N CD
1151 N CA
1152 CD HD1
1153 CD HD2
1154 CD CG
1155 CG HG1
1156 CG HG2
1157 CG CB
1158 CB HB1
1159 CB HB2
1160 CB CA
1161 CA HA
1162 CA C
1163 C O
1164 -C N
1165 [ impropers ]
1166 CA +N C O
1167 -C CD N CA
1169 [ HYP ] ; S Park, R J Radmer, T E Klein & V S Pande (submitted).
1170 [ atoms ]
1171 N N -0.25480 1
1172 CD2 CT 0.05950 2
1173 HD21 H1 0.07000 3
1174 HD22 H1 0.07000 4
1175 CG CT 0.04000 5
1176 HG H1 0.04160 6
1177 OD1 OH -0.61340 7
1178 HD1 HO 0.38510 8
1179 CB CT 0.02030 9
1180 HB1 HC 0.04260 10
1181 HB2 HC 0.04260 11
1182 CA CT 0.00470 12
1183 HA H1 0.07700 13
1184 C C 0.58960 14
1185 O O -0.57480 15
1186 [ bonds ]
1187 N CD2
1188 N CA
1189 CD2 HD21
1190 CD2 HD22
1191 CD2 CG
1192 CG HG
1193 CG OD1
1194 CG CB
1195 OD1 HD1
1196 CB HB1
1197 CB HB2
1198 CB CA
1199 CA HA
1200 CA C
1201 C O
1202 -C N
1203 [ impropers ]
1204 CA +N C O
1205 -C CD2 N CA
1207 [ CYS ]
1208 [ atoms ]
1209 N N -0.396165 1
1210 H H 0.295187 2
1211 CA CT -0.073501 3
1212 HA H1 0.140510 4
1213 CB CT -0.221371 5
1214 HB1 H1 0.146537 6
1215 HB2 H1 0.146537 7
1216 SG SH -0.285182 8
1217 HG HS 0.189274 9
1218 C C 0.643035 10
1219 O O -0.584861 11
1220 [ bonds ]
1221 N H
1222 N CA
1223 CA HA
1224 CA CB
1225 CA C
1226 CB HB1
1227 CB HB2
1228 CB SG
1229 SG HG
1230 C O
1231 -C N
1232 [ impropers ]
1233 -C CA N H
1234 CA +N C O
1236 [ CYM ]
1237 [ atoms ]
1238 N N -0.415700 1
1239 H H 0.271900 2
1240 CA CT -0.035100 3
1241 HA H1 0.050800 4
1242 CB CT -0.241300 5
1243 HB1 H1 0.112200 6
1244 HB2 H1 0.112200 7
1245 SG SH -0.884400 8
1246 C C 0.597300 9
1247 O O -0.567900 10
1248 [ bonds ]
1249 N H
1250 N CA
1251 CA HA
1252 CA CB
1253 CA C
1254 CB HB1
1255 CB HB2
1256 CB SG
1257 C O
1258 -C N
1259 [ impropers ]
1260 -C CA N H
1261 CA +N C O
1263 [ CYX ]
1264 [ atoms ]
1265 N N -0.435921 1
1266 H H 0.290077 2
1267 CA CT -0.030547 3
1268 HA H1 0.132146 4
1269 CB CT -0.033006 5
1270 HB1 H1 0.078951 6
1271 HB2 H1 0.078951 7
1272 SG S -0.132272 8
1273 C C 0.624788 9
1274 O O -0.573167 10
1275 [ bonds ]
1276 N H
1277 N CA
1278 CA HA
1279 CA CB
1280 CA C
1281 CB HB1
1282 CB HB2
1283 CB SG
1284 C O
1285 -C N
1286 [ impropers ]
1287 -C CA N H
1288 CA +N C O
1290 [ MET ]
1291 [ atoms ]
1292 N N -0.394918 1
1293 H H 0.280537 2
1294 CA CT -0.087681 3
1295 HA H1 0.123080 4
1296 CB CT 0.019227 5
1297 HB1 HC 0.048840 6
1298 HB2 HC 0.048840 7
1299 CG CT -0.208167 8
1300 HG1 H1 0.124228 9
1301 HG2 H1 0.124228 10
1302 SD S -0.211958 11
1303 CE CT -0.284698 12
1304 HE1 H1 0.128394 13
1305 HE2 H1 0.128394 14
1306 HE3 H1 0.128394 15
1307 C C 0.599684 16
1308 O O -0.566424 17
1309 [ bonds ]
1310 N H
1311 N CA
1312 CA HA
1313 CA CB
1314 CA C
1315 CB HB1
1316 CB HB2
1317 CB CG
1318 CG HG1
1319 CG HG2
1320 CG SD
1321 SD CE
1322 CE HE1
1323 CE HE2
1324 CE HE3
1325 C O
1326 -C N
1327 [ impropers ]
1328 -C CA N H
1329 CA +N C O
1331 ; non-terminal acidic AA's
1333 [ ASH ]
1334 [ atoms ]
1335 N N -0.392069 1
1336 H H 0.282413 2
1337 CA CT -0.035317 3
1338 HA H1 0.094292 4
1339 CB CT -0.121405 5
1340 HB1 HC 0.069032 6
1341 HB2 HC 0.069032 7
1342 CG C 0.678640 8
1343 OD1 O -0.550940 9
1344 OD2 OH -0.587163 10
1345 HD2 HO 0.438035 11
1346 C C 0.620495 12
1347 O O -0.565045 13
1348 [ bonds ]
1349 N H
1350 N CA
1351 CA HA
1352 CA CB
1353 CA C
1354 CB HB1
1355 CB HB2
1356 CB CG
1357 CG OD1
1358 CG OD2
1359 OD2 HD2
1360 C O
1361 -C N
1362 [ impropers ]
1363 -C CA N H
1364 CA +N C O
1365 CB OD1 CG OD2
1368 [ GLH ]
1369 [ atoms ]
1370 N N -0.384536 1
1371 H H 0.263963 2
1372 CA CT -0.060898 3
1373 HA H1 0.109620 4
1374 CB CT -0.018753 5
1375 HB1 HC 0.034966 6
1376 HB2 HC 0.034966 7
1377 CG CT -0.038364 8
1378 HG1 HC 0.048444 9
1379 HG2 HC 0.048444 10
1380 CD C 0.638937 11
1381 OE1 O -0.559031 12
1382 OE2 OH -0.588722 13
1383 HE2 HO 0.447661 14
1384 C C 0.587056 15
1385 O O -0.563753 16
1386 [ bonds ]
1387 N H
1388 N CA
1389 CA HA
1390 CA CB
1391 CA C
1392 CB HB1
1393 CB HB2
1394 CB CG
1395 CG HG1
1396 CG HG2
1397 CG CD
1398 CD OE1
1399 CD OE2
1400 OE2 HE2
1401 C O
1402 -C N
1403 [ impropers ]
1404 -C CA N H
1405 CA +N C O
1406 CG OE1 CD OE2
1408 ; C-terminal AA's
1410 [ CALA ]
1411 [ atoms ]
1412 N N -0.38210 1
1413 H H 0.26810 2
1414 CA CT -0.17470 3
1415 HA H1 0.10670 4
1416 CB CT -0.20930 5
1417 HB1 HC 0.07640 6
1418 HB2 HC 0.07640 7
1419 HB3 HC 0.07640 8
1420 C C 0.77310 9
1421 OC1 O2 -0.80550 10
1422 OC2 O2 -0.80550 11
1423 [ bonds ]
1424 N H
1425 N CA
1426 CA HA
1427 CA CB
1428 CA C
1429 CB HB1
1430 CB HB2
1431 CB HB3
1432 C OC1
1433 C OC2
1434 -C N
1435 [ impropers ]
1436 -C CA N H
1437 CA OC1 C OC2
1439 [ CGLY ]
1440 [ atoms ]
1441 N N -0.38210 1
1442 H H 0.26810 2
1443 CA CT -0.24930 3
1444 HA1 H1 0.10560 4
1445 HA2 H1 0.10560 5
1446 C C 0.72310 6
1447 OC1 O2 -0.78550 7
1448 OC2 O2 -0.78550 8
1449 [ bonds ]
1450 N H
1451 N CA
1452 CA HA1
1453 CA HA2
1454 CA C
1455 C OC1
1456 C OC2
1457 -C N
1458 [ impropers ]
1459 -C CA N H
1460 CA OC1 C OC2
1462 [ CSER ]
1463 [ atoms ]
1464 N N -0.38210 1
1465 H H 0.26810 2
1466 CA CT -0.27220 3
1467 HA H1 0.13040 4
1468 CB CT 0.11230 5
1469 HB1 H1 0.08130 6
1470 HB2 H1 0.08130 7
1471 OG OH -0.65140 8
1472 HG HO 0.44740 9
1473 C C 0.81130 10
1474 OC1 O2 -0.81320 11
1475 OC2 O2 -0.81320 12
1476 [ bonds ]
1477 N H
1478 N CA
1479 CA HA
1480 CA CB
1481 CA C
1482 CB HB1
1483 CB HB2
1484 CB OG
1485 OG HG
1486 C OC1
1487 C OC2
1488 -C N
1489 [ impropers ]
1490 -C CA N H
1491 CA OC1 C OC2
1493 [ CTHR ]
1494 [ atoms ]
1495 N N -0.38210 1
1496 H H 0.26810 2
1497 CA CT -0.24200 3
1498 HA H1 0.12070 4
1499 CB CT 0.30250 5
1500 HB H1 0.00780 6
1501 CG2 CT -0.18530 7
1502 HG21 HC 0.05860 8
1503 HG22 HC 0.05860 9
1504 HG23 HC 0.05860 10
1505 OG1 OH -0.64960 11
1506 HG1 HO 0.41190 12
1507 C C 0.78100 13
1508 OC1 O2 -0.80440 14
1509 OC2 O2 -0.80440 15
1510 [ bonds ]
1511 N H
1512 N CA
1513 CA HA
1514 CA CB
1515 CA C
1516 CB HB
1517 CB CG2
1518 CB OG1
1519 CG2 HG21
1520 CG2 HG22
1521 CG2 HG23
1522 OG1 HG1
1523 C OC1
1524 C OC2
1525 -C N
1526 [ impropers ]
1527 -C CA N H
1528 CA OC1 C OC2
1530 [ CLEU ]
1531 [ atoms ]
1532 N N -0.38210 1
1533 H H 0.26810 2
1534 CA CT -0.28470 3
1535 HA H1 0.13460 4
1536 CB CT -0.24690 5
1537 HB1 HC 0.09740 6
1538 HB2 HC 0.09740 7
1539 CG CT 0.37060 8
1540 HG HC -0.03740 9
1541 CD1 CT -0.41630 10
1542 HD11 HC 0.10380 11
1543 HD12 HC 0.10380 12
1544 HD13 HC 0.10380 13
1545 CD2 CT -0.41630 14
1546 HD21 HC 0.10380 15
1547 HD22 HC 0.10380 16
1548 HD23 HC 0.10380 17
1549 C C 0.83260 18
1550 OC1 O2 -0.81990 19
1551 OC2 O2 -0.81990 20
1552 [ bonds ]
1553 N H
1554 N CA
1555 CA HA
1556 CA CB
1557 CA C
1558 CB HB1
1559 CB HB2
1560 CB CG
1561 CG HG
1562 CG CD1
1563 CG CD2
1564 CD1 HD11
1565 CD1 HD12
1566 CD1 HD13
1567 CD2 HD21
1568 CD2 HD22
1569 CD2 HD23
1570 C OC1
1571 C OC2
1572 -C N
1573 [ impropers ]
1574 -C CA N H
1575 CA OC1 C OC2
1577 [ CILE ]
1578 [ atoms ]
1579 N N -0.38210 1
1580 H H 0.26810 2
1581 CA CT -0.31000 3
1582 HA H1 0.13750 4
1583 CB CT 0.03630 5
1584 HB HC 0.07660 6
1585 CG2 CT -0.34980 7
1586 HG21 HC 0.10210 8
1587 HG22 HC 0.10210 9
1588 HG23 HC 0.10210 10
1589 CG1 CT -0.03230 11
1590 HG11 HC 0.03210 12
1591 HG12 HC 0.03210 13
1592 CD CT -0.06990 14
1593 HD1 HC 0.01960 15
1594 HD2 HC 0.01960 16
1595 HD3 HC 0.01960 17
1596 C C 0.83430 18
1597 OC1 O2 -0.81900 19
1598 OC2 O2 -0.81900 20
1599 [ bonds ]
1600 N H
1601 N CA
1602 CA HA
1603 CA CB
1604 CA C
1605 CB HB
1606 CB CG2
1607 CB CG1
1608 CG2 HG21
1609 CG2 HG22
1610 CG2 HG23
1611 CG1 HG11
1612 CG1 HG12
1613 CG1 CD
1614 CD HD1
1615 CD HD2
1616 CD HD3
1617 C OC1
1618 C OC2
1619 -C N
1620 [ impropers ]
1621 -C CA N H
1622 CA OC1 C OC2
1624 [ CVAL ]
1625 [ atoms ]
1626 N N -0.38210 1
1627 H H 0.26810 2
1628 CA CT -0.34380 3
1629 HA H1 0.14380 4
1630 CB CT 0.19400 5
1631 HB HC 0.03080 6
1632 CG1 CT -0.30640 7
1633 HG11 HC 0.08360 8
1634 HG12 HC 0.08360 9
1635 HG13 HC 0.08360 10
1636 CG2 CT -0.30640 11
1637 HG21 HC 0.08360 12
1638 HG22 HC 0.08360 13
1639 HG23 HC 0.08360 14
1640 C C 0.83500 15
1641 OC1 O2 -0.81730 16
1642 OC2 O2 -0.81730 17
1643 [ bonds ]
1644 N H
1645 N CA
1646 CA HA
1647 CA CB
1648 CA C
1649 CB HB
1650 CB CG1
1651 CB CG2
1652 CG1 HG11
1653 CG1 HG12
1654 CG1 HG13
1655 CG2 HG21
1656 CG2 HG22
1657 CG2 HG23
1658 C OC1
1659 C OC2
1660 -C N
1661 [ impropers ]
1662 -C CA N H
1663 CA OC1 C OC2
1665 [ CASN ]
1666 [ atoms ]
1667 N N -0.38210 1
1668 H H 0.26810 2
1669 CA CT -0.20800 3
1670 HA H1 0.13580 4
1671 CB CT -0.22990 5
1672 HB1 HC 0.10230 6
1673 HB2 HC 0.10230 7
1674 CG C 0.71530 8
1675 OD1 O -0.60100 9
1676 ND2 N -0.90840 10
1677 HD21 H 0.41500 11
1678 HD22 H 0.41500 12
1679 C C 0.80500 13
1680 OC1 O2 -0.81470 14
1681 OC2 O2 -0.81470 15
1682 [ bonds ]
1683 N H
1684 N CA
1685 CA HA
1686 CA CB
1687 CA C
1688 CB HB1
1689 CB HB2
1690 CB CG
1691 CG OD1
1692 CG ND2
1693 ND2 HD21
1694 ND2 HD22
1695 C OC1
1696 C OC2
1697 -C N
1698 [ impropers ]
1699 -C CA N H
1700 CA OC1 C OC2
1701 CB ND2 CG OD1
1702 CG HD21 ND2 HD22
1704 [ CGLN ]
1705 [ atoms ]
1706 N N -0.38210 1
1707 H H 0.26810 2
1708 CA CT -0.22480 3
1709 HA H1 0.12320 4
1710 CB CT -0.06640 5
1711 HB1 HC 0.04520 6
1712 HB2 HC 0.04520 7
1713 CG CT -0.02100 8
1714 HG1 HC 0.02030 9
1715 HG2 HC 0.02030 10
1716 CD C 0.70930 11
1717 OE1 O -0.60980 12
1718 NE2 N -0.95740 13
1719 HE21 H 0.43040 14
1720 HE22 H 0.43040 15
1721 C C 0.77750 16
1722 OC1 O2 -0.80420 17
1723 OC2 O2 -0.80420 18
1724 [ bonds ]
1725 N H
1726 N CA
1727 CA HA
1728 CA CB
1729 CA C
1730 CB HB1
1731 CB HB2
1732 CB CG
1733 CG HG1
1734 CG HG2
1735 CG CD
1736 CD OE1
1737 CD NE2
1738 NE2 HE21
1739 NE2 HE22
1740 C OC1
1741 C OC2
1742 -C N
1743 [ impropers ]
1744 -C CA N H
1745 CA OC1 C OC2
1746 CG NE2 CD OE1
1747 CD HE21 NE2 HE22
1749 [ CARG ]
1750 [ atoms ]
1751 N N -0.34810 1
1752 H H 0.27640 2
1753 CA CT -0.30680 3
1754 HA H1 0.14470 4
1755 CB CT -0.03740 5
1756 HB1 HC 0.03710 6
1757 HB2 HC 0.03710 7
1758 CG CT 0.07440 8
1759 HG1 HC 0.01850 9
1760 HG2 HC 0.01850 10
1761 CD CT 0.11140 11
1762 HD1 H1 0.04680 12
1763 HD2 H1 0.04680 13
1764 NE N2 -0.55640 14
1765 HE H 0.34790 15
1766 CZ CA 0.83680 16
1767 NH1 N2 -0.87370 17
1768 HH11 H 0.44930 18
1769 HH12 H 0.44930 19
1770 NH2 N2 -0.87370 20
1771 HH21 H 0.44930 21
1772 HH22 H 0.44930 22
1773 C C 0.85570 23
1774 OC1 O2 -0.82660 24
1775 OC2 O2 -0.82660 25
1776 [ bonds ]
1777 N H
1778 N CA
1779 CA HA
1780 CA CB
1781 CA C
1782 CB HB1
1783 CB HB2
1784 CB CG
1785 CG HG1
1786 CG HG2
1787 CG CD
1788 CD HD1
1789 CD HD2
1790 CD NE
1791 NE HE
1792 NE CZ
1793 CZ NH1
1794 CZ NH2
1795 NH1 HH11
1796 NH1 HH12
1797 NH2 HH21
1798 NH2 HH22
1799 C OC1
1800 C OC2
1801 -C N
1802 [ impropers ]
1803 -C CA N H
1804 CA OC1 C OC2
1805 NE NH1 CZ NH2
1806 CD CZ NE HE
1807 CZ HH11 NH1 HH12
1808 CZ HH21 NH2 HH22
1810 [ CHID ]
1811 [ atoms ]
1812 N N -0.38210 1
1813 H H 0.26810 2
1814 CA CT -0.17390 3
1815 HA H1 0.11000 4
1816 CB CT -0.10460 5
1817 HB1 HC 0.05650 6
1818 HB2 HC 0.05650 7
1819 CG CC 0.02930 8
1820 ND1 NA -0.38920 9
1821 HD1 H 0.37550 10
1822 CE1 CR 0.19250 11
1823 HE1 H5 0.14180 12
1824 NE2 NB -0.56290 13
1825 CD2 CV 0.10010 14
1826 HD2 H4 0.12410 15
1827 C C 0.76150 16
1828 OC1 O2 -0.80160 17
1829 OC2 O2 -0.80160 18
1830 [ bonds ]
1831 N H
1832 N CA
1833 CA HA
1834 CA CB
1835 CA C
1836 CB HB1
1837 CB HB2
1838 CB CG
1839 CG ND1
1840 CG CD2
1841 ND1 HD1
1842 ND1 CE1
1843 CE1 HE1
1844 CE1 NE2
1845 NE2 CD2
1846 CD2 HD2
1847 C OC1
1848 C OC2
1849 -C N
1850 [ impropers ]
1851 -C CA N H
1852 CA OC1 C OC2
1853 CG CE1 ND1 HD1
1854 CG NE2 CD2 HD2
1855 ND1 NE2 CE1 HE1
1856 ND1 CD2 CG CB
1858 [ CHIE ]
1859 [ atoms ]
1860 N N -0.38210 1
1861 H H 0.26810 2
1862 CA CT -0.26990 3
1863 HA H1 0.16500 4
1864 CB CT -0.10680 5
1865 HB1 HC 0.06200 6
1866 HB2 HC 0.06200 7
1867 CG CC 0.27240 8
1868 ND1 NB -0.55170 9
1869 CE1 CR 0.15580 10
1870 HE1 H5 0.14480 11
1871 NE2 NA -0.26700 12
1872 HE2 H 0.33190 13
1873 CD2 CW -0.25880 14
1874 HD2 H4 0.19570 15
1875 C C 0.79160 16
1876 OC1 O2 -0.80650 17
1877 OC2 O2 -0.80650 18
1878 [ bonds ]
1879 N H
1880 N CA
1881 CA HA
1882 CA CB
1883 CA C
1884 CB HB1
1885 CB HB2
1886 CB CG
1887 CG ND1
1888 CG CD2
1889 ND1 CE1
1890 CE1 HE1
1891 CE1 NE2
1892 NE2 HE2
1893 NE2 CD2
1894 CD2 HD2
1895 C OC1
1896 C OC2
1897 -C N
1898 [ impropers ]
1899 -C CA N H
1900 CA OC1 C OC2
1901 CE1 CD2 NE2 HE2
1902 CG NE2 CD2 HD2
1903 ND1 NE2 CE1 HE1
1904 ND1 CD2 CG CB
1906 [ CHIP ]
1907 [ atoms ]
1908 N N -0.34810 1
1909 H H 0.27640 2
1910 CA CT -0.14450 3
1911 HA H1 0.11150 4
1912 CB CT -0.08000 5
1913 HB1 HC 0.08680 6
1914 HB2 HC 0.08680 7
1915 CG CC 0.02980 8
1916 ND1 NA -0.15010 9
1917 HD1 H 0.38830 10
1918 CE1 CR -0.02510 11
1919 HE1 H5 0.26940 12
1920 NE2 NA -0.16830 13
1921 HE2 H 0.39130 14
1922 CD2 CW -0.12560 15
1923 HD2 H4 0.23360 16
1924 C C 0.80320 17
1925 OC1 O2 -0.81770 18
1926 OC2 O2 -0.81770 19
1927 [ bonds ]
1928 N H
1929 N CA
1930 CA HA
1931 CA CB
1932 CA C
1933 CB HB1
1934 CB HB2
1935 CB CG
1936 CG ND1
1937 CG CD2
1938 ND1 HD1
1939 ND1 CE1
1940 CE1 HE1
1941 CE1 NE2
1942 NE2 HE2
1943 NE2 CD2
1944 CD2 HD2
1945 C OC1
1946 C OC2
1947 -C N
1948 [ impropers ]
1949 -C CA N H
1950 CA OC1 C OC2
1951 CG CE1 ND1 HD1
1952 CE1 CD2 NE2 HE2
1953 CG NE2 CD2 HD2
1954 ND1 NE2 CE1 HE1
1955 ND1 CD2 CG CB
1957 [ CTRP ]
1958 [ atoms ]
1959 N N -0.38210 1
1960 H H 0.26810 2
1961 CA CT -0.20840 3
1962 HA H1 0.12720 4
1963 CB CT -0.07420 5
1964 HB1 HC 0.04970 6
1965 HB2 HC 0.04970 7
1966 CG C* -0.07960 8
1967 CD1 CW -0.18080 9
1968 HD1 H4 0.20430 10
1969 NE1 NA -0.33160 11
1970 HE1 H 0.34130 12
1971 CE2 CN 0.12220 13
1972 CZ2 CA -0.25940 14
1973 HZ2 HA 0.15670 15
1974 CH2 CA -0.10200 16
1975 HH2 HA 0.14010 17
1976 CZ3 CA -0.22870 18
1977 HZ3 HA 0.15070 19
1978 CE3 CA -0.18370 20
1979 HE3 HA 0.14910 21
1980 CD2 CB 0.10780 22
1981 C C 0.76580 23
1982 OC1 O2 -0.80110 24
1983 OC2 O2 -0.80110 25
1984 [ bonds ]
1985 N H
1986 N CA
1987 CA HA
1988 CA CB
1989 CA C
1990 CB HB1
1991 CB HB2
1992 CB CG
1993 CG CD1
1994 CG CD2
1995 CD1 HD1
1996 CD1 NE1
1997 NE1 HE1
1998 NE1 CE2
1999 CE2 CZ2
2000 CE2 CD2
2001 CZ2 HZ2
2002 CZ2 CH2
2003 CH2 HH2
2004 CH2 CZ3
2005 CZ3 HZ3
2006 CZ3 CE3
2007 CE3 HE3
2008 CE3 CD2
2009 C OC1
2010 C OC2
2011 -C N
2012 [ impropers ]
2013 -C CA N H
2014 CA OC1 C OC2
2015 CD1 CE2 NE1 HE1
2016 CE2 CH2 CZ2 HZ2
2017 CZ2 CZ3 CH2 HH2
2018 CH2 CE3 CZ3 HZ3
2019 CZ3 CD2 CE3 HE3
2020 CG NE1 CD1 HD1
2021 CD1 CG CB CD2
2023 [ CPHE ]
2024 [ atoms ]
2025 N N -0.38210 1
2026 H H 0.26810 2
2027 CA CT -0.18250 3
2028 HA H1 0.10980 4
2029 CB CT -0.09590 5
2030 HB1 HC 0.04430 6
2031 HB2 HC 0.04430 7
2032 CG CA 0.05520 8
2033 CD1 CA -0.13000 9
2034 HD1 HA 0.14080 10
2035 CE1 CA -0.18470 11
2036 HE1 HA 0.14610 12
2037 CZ CA -0.09440 13
2038 HZ HA 0.12800 14
2039 CE2 CA -0.18470 15
2040 HE2 HA 0.14610 16
2041 CD2 CA -0.13000 17
2042 HD2 HA 0.14080 18
2043 C C 0.76600 19
2044 OC1 O2 -0.80260 20
2045 OC2 O2 -0.80260 21
2046 [ bonds ]
2047 N H
2048 N CA
2049 CA HA
2050 CA CB
2051 CA C
2052 CB HB1
2053 CB HB2
2054 CB CG
2055 CG CD1
2056 CG CD2
2057 CD1 HD1
2058 CD1 CE1
2059 CE1 HE1
2060 CE1 CZ
2061 CZ HZ
2062 CZ CE2
2063 CE2 HE2
2064 CE2 CD2
2065 CD2 HD2
2066 C OC1
2067 C OC2
2068 -C N
2069 [ impropers ]
2070 -C CA N H
2071 CA OC1 C OC2
2072 CG CE2 CD2 HD2
2073 CZ CD2 CE2 HE2
2074 CE1 CE2 CZ HZ
2075 CD1 CZ CE1 HE1
2076 CG CE1 CD1 HD1
2077 CD1 CD2 CG CB
2079 [ CTYR ]
2080 [ atoms ]
2081 N N -0.38210 1
2082 H H 0.26810 2
2083 CA CT -0.20150 3
2084 HA H1 0.10920 4
2085 CB CT -0.07520 5
2086 HB1 HC 0.04900 6
2087 HB2 HC 0.04900 7
2088 CG CA 0.02430 8
2089 CD1 CA -0.19220 9
2090 HD1 HA 0.17800 10
2091 CE1 CA -0.24580 11
2092 HE1 HA 0.16730 12
2093 CZ C 0.33950 13
2094 OH OH -0.56430 14
2095 HH HO 0.40170 15
2096 CE2 CA -0.24580 16
2097 HE2 HA 0.16730 17
2098 CD2 CA -0.19220 18
2099 HD2 HA 0.17800 19
2100 C C 0.78170 20
2101 OC1 O2 -0.80700 21
2102 OC2 O2 -0.80700 22
2103 [ bonds ]
2104 N H
2105 N CA
2106 CA HA
2107 CA CB
2108 CA C
2109 CB HB1
2110 CB HB2
2111 CB CG
2112 CG CD1
2113 CG CD2
2114 CD1 HD1
2115 CD1 CE1
2116 CE1 HE1
2117 CE1 CZ
2118 CZ OH
2119 CZ CE2
2120 OH HH
2121 CE2 HE2
2122 CE2 CD2
2123 CD2 HD2
2124 C OC1
2125 C OC2
2126 -C N
2127 [ impropers ]
2128 -C CA N H
2129 CA OC1 C OC2
2130 CG CE2 CD2 HD2
2131 CZ CD2 CE2 HE2
2132 CD1 CZ CE1 HE1
2133 CG CE1 CD1 HD1
2134 CD1 CD2 CG CB
2135 CE1 CE2 CZ OH
2137 [ CGLU ]
2138 [ atoms ]
2139 N N -0.51920 1
2140 H H 0.30550 2
2141 CA CT -0.20590 3
2142 HA H1 0.13990 4
2143 CB CT 0.00710 5
2144 HB1 HC -0.00780 6
2145 HB2 HC -0.00780 7
2146 CG CT 0.06750 8
2147 HG1 HC -0.05480 9
2148 HG2 HC -0.05480 10
2149 CD C 0.81830 11
2150 OE1 O2 -0.82200 12
2151 OE2 O2 -0.82200 13
2152 C C 0.74200 14
2153 OC1 O2 -0.79300 15
2154 OC2 O2 -0.79300 16
2155 [ bonds ]
2156 N H
2157 N CA
2158 CA HA
2159 CA CB
2160 CA C
2161 CB HB1
2162 CB HB2
2163 CB CG
2164 CG HG1
2165 CG HG2
2166 CG CD
2167 CD OE1
2168 CD OE2
2169 C OC1
2170 C OC2
2171 -C N
2172 [ impropers ]
2173 -C CA N H
2174 CA OC1 C OC2
2175 CG OE1 CD OE2
2177 [ CASP ]
2178 [ atoms ]
2179 N N -0.51920 1
2180 H H 0.30550 2
2181 CA CT -0.18170 3
2182 HA H1 0.10460 4
2183 CB CT -0.06770 5
2184 HB1 HC -0.02120 6
2185 HB2 HC -0.02120 7
2186 CG C 0.88510 8
2187 OD1 O2 -0.81620 9
2188 OD2 O2 -0.81620 10
2189 C C 0.72560 11
2190 OC1 O2 -0.78870 12
2191 OC2 O2 -0.78870 13
2192 [ bonds ]
2193 N H
2194 N CA
2195 CA HA
2196 CA CB
2197 CA C
2198 CB HB1
2199 CB HB2
2200 CB CG
2201 CG OD1
2202 CG OD2
2203 C OC1
2204 C OC2
2205 -C N
2206 [ impropers ]
2207 -C CA N H
2208 CA OC1 C OC2
2209 CB OD1 CG OD2
2211 [ CLYS ]
2212 [ atoms ]
2213 N N -0.34810 1
2214 H H 0.27640 2
2215 CA CT -0.29030 3
2216 HA H1 0.14380 4
2217 CB CT -0.05380 5
2218 HB1 HC 0.04820 6
2219 HB2 HC 0.04820 7
2220 CG CT 0.02270 8
2221 HG1 HC 0.01340 9
2222 HG2 HC 0.01340 10
2223 CD CT -0.03920 11
2224 HD1 HC 0.06110 12
2225 HD2 HC 0.06110 13
2226 CE CT -0.01760 14
2227 HE1 HP 0.11210 15
2228 HE2 HP 0.11210 16
2229 NZ N3 -0.37410 17
2230 HZ1 H 0.33740 18
2231 HZ2 H 0.33740 19
2232 HZ3 H 0.33740 20
2233 C C 0.84880 21
2234 OC1 O2 -0.82520 22
2235 OC2 O2 -0.82520 23
2236 [ bonds ]
2237 N H
2238 N CA
2239 CA HA
2240 CA CB
2241 CA C
2242 CB HB1
2243 CB HB2
2244 CB CG
2245 CG HG1
2246 CG HG2
2247 CG CD
2248 CD HD1
2249 CD HD2
2250 CD CE
2251 CE HE1
2252 CE HE2
2253 CE NZ
2254 NZ HZ1
2255 NZ HZ2
2256 NZ HZ3
2257 C OC1
2258 C OC2
2259 -C N
2260 [ impropers ]
2261 -C CA N H
2262 CA OC1 C OC2
2264 [ CPRO ]
2265 [ atoms ]
2266 N N -0.28020 1
2267 CD CT 0.04340 2
2268 HD1 H1 0.03310 3
2269 HD2 H1 0.03310 4
2270 CG CT 0.04660 5
2271 HG1 HC 0.01720 6
2272 HG2 HC 0.01720 7
2273 CB CT -0.05430 8
2274 HB1 HC 0.03810 9
2275 HB2 HC 0.03810 10
2276 CA CT -0.13360 11
2277 HA H1 0.07760 12
2278 C C 0.66310 13
2279 OC1 O2 -0.76970 14
2280 OC2 O2 -0.76970 15
2281 [ bonds ]
2282 N CD
2283 N CA
2284 CD HD1
2285 CD HD2
2286 CD CG
2287 CG HG1
2288 CG HG2
2289 CG CB
2290 CB HB1
2291 CB HB2
2292 CB CA
2293 CA HA
2294 CA C
2295 C OC1
2296 C OC2
2297 -C N
2298 [ impropers ]
2299 CA OC1 C OC2
2300 -C CD N CA
2302 [ CCYS ]
2303 [ atoms ]
2304 N N -0.38210 1
2305 H H 0.26810 2
2306 CA CT -0.16350 3
2307 HA H1 0.13960 4
2308 CB CT -0.19960 5
2309 HB1 H1 0.14370 6
2310 HB2 H1 0.14370 7
2311 SG SH -0.31020 8
2312 HG HS 0.20680 9
2313 C C 0.74970 10
2314 OC1 O2 -0.79810 11
2315 OC2 O2 -0.79810 12
2316 [ bonds ]
2317 N H
2318 N CA
2319 CA HA
2320 CA CB
2321 CA C
2322 CB HB1
2323 CB HB2
2324 CB SG
2325 SG HG
2326 C OC1
2327 C OC2
2328 -C N
2329 [ impropers ]
2330 -C CA N H
2331 CA OC1 C OC2
2333 [ CCYX ]
2334 [ atoms ]
2335 N N -0.38210 1
2336 H H 0.26810 2
2337 CA CT -0.13180 3
2338 HA H1 0.09380 4
2339 CB CT -0.19430 5
2340 HB1 H1 0.12280 6
2341 HB2 H1 0.12280 7
2342 SG S -0.05290 8
2343 C C 0.76180 9
2344 OC1 O2 -0.80410 10
2345 OC2 O2 -0.80410 11
2346 [ bonds ]
2347 N H
2348 N CA
2349 CA HA
2350 CA CB
2351 CA C
2352 CB HB1
2353 CB HB2
2354 CB SG
2355 C OC1
2356 C OC2
2357 -C N
2358 [ impropers ]
2359 -C CA N H
2360 CA OC1 C OC2
2362 [ CMET ]
2363 [ atoms ]
2364 N N -0.38210 1
2365 H H 0.26810 2
2366 CA CT -0.25970 3
2367 HA H1 0.12770 4
2368 CB CT -0.02360 5
2369 HB1 HC 0.04800 6
2370 HB2 HC 0.04800 7
2371 CG CT 0.04920 8
2372 HG1 H1 0.03170 9
2373 HG2 H1 0.03170 10
2374 SD S -0.26920 11
2375 CE CT -0.03760 12
2376 HE1 H1 0.06250 13
2377 HE2 H1 0.06250 14
2378 HE3 H1 0.06250 15
2379 C C 0.80130 16
2380 OC1 O2 -0.81050 17
2381 OC2 O2 -0.81050 18
2382 [ bonds ]
2383 N H
2384 N CA
2385 CA HA
2386 CA CB
2387 CA C
2388 CB HB1
2389 CB HB2
2390 CB CG
2391 CG HG1
2392 CG HG2
2393 CG SD
2394 SD CE
2395 CE HE1
2396 CE HE2
2397 CE HE3
2398 C OC1
2399 C OC2
2400 -C N
2401 [ impropers ]
2402 -C CA N H
2403 CA OC1 C OC2
2405 ; N-terminal AA's
2407 [ NALA ]
2408 [ atoms ]
2409 N N3 0.14140 1
2410 H1 H 0.19970 2
2411 H2 H 0.19970 3
2412 H3 H 0.19970 4
2413 CA CT 0.09620 5
2414 HA HP 0.08890 6
2415 CB CT -0.05970 7
2416 HB1 HC 0.03000 8
2417 HB2 HC 0.03000 9
2418 HB3 HC 0.03000 10
2419 C C 0.61630 11
2420 O O -0.57220 12
2421 [ bonds ]
2422 N H1
2423 N H2
2424 N H3
2425 N CA
2426 CA HA
2427 CA CB
2428 CA C
2429 CB HB1
2430 CB HB2
2431 CB HB3
2432 C O
2433 C +N
2434 [ impropers ]
2435 CA +N C O
2437 [ NGLY ]
2438 [ atoms ]
2439 N N3 0.29430 1
2440 H1 H 0.16420 2
2441 H2 H 0.16420 3
2442 H3 H 0.16420 4
2443 CA CT -0.01000 5
2444 HA1 HP 0.08950 6
2445 HA2 HP 0.08950 7
2446 C C 0.61630 8
2447 O O -0.57220 9
2448 [ bonds ]
2449 N H1
2450 N H2
2451 N H3
2452 N CA
2453 CA HA1
2454 CA HA2
2455 CA C
2456 C O
2457 C +N
2458 [ impropers ]
2459 CA +N C O
2461 [ NSER ]
2462 [ atoms ]
2463 N N3 0.18490 1
2464 H1 H 0.18980 2
2465 H2 H 0.18980 3
2466 H3 H 0.18980 4
2467 CA CT 0.05670 5
2468 HA HP 0.07820 6
2469 CB CT 0.25960 7
2470 HB1 H1 0.02730 8
2471 HB2 H1 0.02730 9
2472 OG OH -0.67140 10
2473 HG HO 0.42390 11
2474 C C 0.61630 12
2475 O O -0.57220 13
2476 [ bonds ]
2477 N H1
2478 N H2
2479 N H3
2480 N CA
2481 CA HA
2482 CA CB
2483 CA C
2484 CB HB1
2485 CB HB2
2486 CB OG
2487 OG HG
2488 C O
2489 C +N
2490 [ impropers ]
2491 CA +N C O
2493 [ NTHR ]
2494 [ atoms ]
2495 N N3 0.18120 1
2496 H1 H 0.19340 2
2497 H2 H 0.19340 3
2498 H3 H 0.19340 4
2499 CA CT 0.00340 5
2500 HA HP 0.10870 6
2501 CB CT 0.45140 7
2502 HB H1 -0.03230 8
2503 CG2 CT -0.25540 9
2504 HG21 HC 0.06270 10
2505 HG22 HC 0.06270 11
2506 HG23 HC 0.06270 12
2507 OG1 OH -0.67640 13
2508 HG1 HO 0.40700 14
2509 C C 0.61630 15
2510 O O -0.57220 16
2511 [ bonds ]
2512 N H1
2513 N H2
2514 N H3
2515 N CA
2516 CA HA
2517 CA CB
2518 CA C
2519 CB HB
2520 CB CG2
2521 CB OG1
2522 CG2 HG21
2523 CG2 HG22
2524 CG2 HG23
2525 OG1 HG1
2526 C O
2527 C +N
2528 [ impropers ]
2529 CA +N C O
2531 [ NLEU ]
2532 [ atoms ]
2533 N N3 0.10100 1
2534 H1 H 0.21480 2
2535 H2 H 0.21480 3
2536 H3 H 0.21480 4
2537 CA CT 0.01040 5
2538 HA HP 0.10530 6
2539 CB CT -0.02440 7
2540 HB1 HC 0.02560 8
2541 HB2 HC 0.02560 9
2542 CG CT 0.34210 10
2543 HG HC -0.03800 11
2544 CD1 CT -0.41060 12
2545 HD11 HC 0.09800 13
2546 HD12 HC 0.09800 14
2547 HD13 HC 0.09800 15
2548 CD2 CT -0.41040 16
2549 HD21 HC 0.09800 17
2550 HD22 HC 0.09800 18
2551 HD23 HC 0.09800 19
2552 C C 0.61230 20
2553 O O -0.57130 21
2554 [ bonds ]
2555 N H1
2556 N H2
2557 N H3
2558 N CA
2559 CA HA
2560 CA CB
2561 CA C
2562 CB HB1
2563 CB HB2
2564 CB CG
2565 CG HG
2566 CG CD1
2567 CG CD2
2568 CD1 HD11
2569 CD1 HD12
2570 CD1 HD13
2571 CD2 HD21
2572 CD2 HD22
2573 CD2 HD23
2574 C O
2575 C +N
2576 [ impropers ]
2577 CA +N C O
2579 [ NILE ]
2580 [ atoms ]
2581 N N3 0.03110 1
2582 H1 H 0.23290 2
2583 H2 H 0.23290 3
2584 H3 H 0.23290 4
2585 CA CT 0.02570 5
2586 HA HP 0.10310 6
2587 CB CT 0.18850 7
2588 HB HC 0.02130 8
2589 CG2 CT -0.37200 9
2590 HG21 HC 0.09470 10
2591 HG22 HC 0.09470 11
2592 HG23 HC 0.09470 12
2593 CG1 CT -0.03870 13
2594 HG11 HC 0.02010 14
2595 HG12 HC 0.02010 15
2596 CD CT -0.09080 16
2597 HD1 HC 0.02260 17
2598 HD2 HC 0.02260 18
2599 HD3 HC 0.02260 19
2600 C C 0.61230 20
2601 O O -0.57130 21
2602 [ bonds ]
2603 N H1
2604 N H2
2605 N H3
2606 N CA
2607 CA HA
2608 CA CB
2609 CA C
2610 CB HB
2611 CB CG2
2612 CB CG1
2613 CG2 HG21
2614 CG2 HG22
2615 CG2 HG23
2616 CG1 HG11
2617 CG1 HG12
2618 CG1 CD
2619 CD HD1
2620 CD HD2
2621 CD HD3
2622 C O
2623 C +N
2624 [ impropers ]
2625 CA +N C O
2627 [ NVAL ]
2628 [ atoms ]
2629 N N3 0.05770 1
2630 H1 H 0.22720 2
2631 H2 H 0.22720 3
2632 H3 H 0.22720 4
2633 CA CT -0.00540 5
2634 HA HP 0.10930 6
2635 CB CT 0.31960 7
2636 HB HC -0.02210 8
2637 CG1 CT -0.31290 9
2638 HG11 HC 0.07350 10
2639 HG12 HC 0.07350 11
2640 HG13 HC 0.07350 12
2641 CG2 CT -0.31290 13
2642 HG21 HC 0.07350 14
2643 HG22 HC 0.07350 15
2644 HG23 HC 0.07350 16
2645 C C 0.61630 17
2646 O O -0.57220 18
2647 [ bonds ]
2648 N H1
2649 N H2
2650 N H3
2651 N CA
2652 CA HA
2653 CA CB
2654 CA C
2655 CB HB
2656 CB CG1
2657 CB CG2
2658 CG1 HG11
2659 CG1 HG12
2660 CG1 HG13
2661 CG2 HG21
2662 CG2 HG22
2663 CG2 HG23
2664 C O
2665 C +N
2666 [ impropers ]
2667 CA +N C O
2669 [ NASN ]
2670 [ atoms ]
2671 N N3 0.18010 1
2672 H1 H 0.19210 2
2673 H2 H 0.19210 3
2674 H3 H 0.19210 4
2675 CA CT 0.03680 5
2676 HA HP 0.12310 6
2677 CB CT -0.02830 7
2678 HB1 HC 0.05150 8
2679 HB2 HC 0.05150 9
2680 CG C 0.58330 10
2681 OD1 O -0.57440 11
2682 ND2 N -0.86340 12
2683 HD21 H 0.40970 13
2684 HD22 H 0.40970 14
2685 C C 0.61630 15
2686 O O -0.57220 16
2687 [ bonds ]
2688 N H1
2689 N H2
2690 N H3
2691 N CA
2692 CA HA
2693 CA CB
2694 CA C
2695 CB HB1
2696 CB HB2
2697 CB CG
2698 CG OD1
2699 CG ND2
2700 ND2 HD21
2701 ND2 HD22
2702 C O
2703 C +N
2704 [ impropers ]
2705 CA +N C O
2706 CB ND2 CG OD1
2707 CG HD21 ND2 HD22
2709 [ NGLN ]
2710 [ atoms ]
2711 N N3 0.14930 1
2712 H1 H 0.19960 2
2713 H2 H 0.19960 3
2714 H3 H 0.19960 4
2715 CA CT 0.05360 5
2716 HA HP 0.10150 6
2717 CB CT 0.06510 7
2718 HB1 HC 0.00500 8
2719 HB2 HC 0.00500 9
2720 CG CT -0.09030 10
2721 HG1 HC 0.03310 11
2722 HG2 HC 0.03310 12
2723 CD C 0.73540 13
2724 OE1 O -0.61330 14
2725 NE2 N -1.00310 15
2726 HE21 H 0.44290 16
2727 HE22 H 0.44290 17
2728 C C 0.61230 18
2729 O O -0.57130 19
2730 [ bonds ]
2731 N H1
2732 N H2
2733 N H3
2734 N CA
2735 CA HA
2736 CA CB
2737 CA C
2738 CB HB1
2739 CB HB2
2740 CB CG
2741 CG HG1
2742 CG HG2
2743 CG CD
2744 CD OE1
2745 CD NE2
2746 NE2 HE21
2747 NE2 HE22
2748 C O
2749 C +N
2750 [ impropers ]
2751 CA +N C O
2752 CG NE2 CD OE1
2753 CD HE21 NE2 HE22
2755 [ NARG ]
2756 [ atoms ]
2757 N N3 0.13050 1
2758 H1 H 0.20830 2
2759 H2 H 0.20830 3
2760 H3 H 0.20830 4
2761 CA CT -0.02230 5
2762 HA HP 0.12420 6
2763 CB CT 0.01180 7
2764 HB1 HC 0.02260 8
2765 HB2 HC 0.02260 9
2766 CG CT 0.02360 10
2767 HG1 HC 0.03090 11
2768 HG2 HC 0.03090 12
2769 CD CT 0.09350 13
2770 HD1 H1 0.05270 14
2771 HD2 H1 0.05270 15
2772 NE N2 -0.56500 16
2773 HE H 0.35920 17
2774 CZ CA 0.82810 18
2775 NH1 N2 -0.86930 19
2776 HH11 H 0.44940 20
2777 HH12 H 0.44940 21
2778 NH2 N2 -0.86930 22
2779 HH21 H 0.44940 23
2780 HH22 H 0.44940 24
2781 C C 0.72140 25
2782 O O -0.60130 26
2783 [ bonds ]
2784 N H1
2785 N H2
2786 N H3
2787 N CA
2788 CA HA
2789 CA CB
2790 CA C
2791 CB HB1
2792 CB HB2
2793 CB CG
2794 CG HG1
2795 CG HG2
2796 CG CD
2797 CD HD1
2798 CD HD2
2799 CD NE
2800 NE HE
2801 NE CZ
2802 CZ NH1
2803 CZ NH2
2804 NH1 HH11
2805 NH1 HH12
2806 NH2 HH21
2807 NH2 HH22
2808 C O
2809 C +N
2810 [ impropers ]
2811 CA +N C O
2812 NE NH1 CZ NH2
2813 CD CZ NE HE
2814 CZ HH11 NH1 HH12
2815 CZ HH21 NH2 HH22
2817 [ NHID ]
2818 [ atoms ]
2819 N N3 0.15420 1
2820 H1 H 0.19630 2
2821 H2 H 0.19630 3
2822 H3 H 0.19630 4
2823 CA CT 0.09640 5
2824 HA HP 0.09580 6
2825 CB CT 0.02590 7
2826 HB1 HC 0.02090 8
2827 HB2 HC 0.02090 9
2828 CG CC -0.03990 10
2829 ND1 NA -0.38190 11
2830 HD1 H 0.36320 12
2831 CE1 CR 0.21270 13
2832 HE1 H5 0.13850 14
2833 NE2 NB -0.57110 15
2834 CD2 CV 0.10460 16
2835 HD2 H4 0.12990 17
2836 C C 0.61230 18
2837 O O -0.57130 19
2838 [ bonds ]
2839 N H1
2840 N H2
2841 N H3
2842 N CA
2843 CA HA
2844 CA CB
2845 CA C
2846 CB HB1
2847 CB HB2
2848 CB CG
2849 CG ND1
2850 CG CD2
2851 ND1 HD1
2852 ND1 CE1
2853 CE1 HE1
2854 CE1 NE2
2855 NE2 CD2
2856 CD2 HD2
2857 C O
2858 C +N
2859 [ impropers ]
2860 CA +N C O
2861 CG CE1 ND1 HD1
2862 CG NE2 CD2 HD2
2863 ND1 NE2 CE1 HE1
2864 ND1 CD2 CG CB
2866 [ NHIE ]
2867 [ atoms ]
2868 N N3 0.14720 1
2869 H1 H 0.20160 2
2870 H2 H 0.20160 3
2871 H3 H 0.20160 4
2872 CA CT 0.02360 5
2873 HA HP 0.13800 6
2874 CB CT 0.04890 7
2875 HB1 HC 0.02230 8
2876 HB2 HC 0.02230 9
2877 CG CC 0.17400 10
2878 ND1 NB -0.55790 11
2879 CE1 CR 0.18040 12
2880 HE1 H5 0.13970 13
2881 NE2 NA -0.27810 14
2882 HE2 H 0.33240 15
2883 CD2 CW -0.23490 16
2884 HD2 H4 0.19630 17
2885 C C 0.61230 18
2886 O O -0.57130 19
2887 [ bonds ]
2888 N H1
2889 N H2
2890 N H3
2891 N CA
2892 CA HA
2893 CA CB
2894 CA C
2895 CB HB1
2896 CB HB2
2897 CB CG
2898 CG ND1
2899 CG CD2
2900 ND1 CE1
2901 CE1 HE1
2902 CE1 NE2
2903 NE2 HE2
2904 NE2 CD2
2905 CD2 HD2
2906 C O
2907 C +N
2908 [ impropers ]
2909 CA +N C O
2910 CE1 CD2 NE2 HE2
2911 CG NE2 CD2 HD2
2912 ND1 NE2 CE1 HE1
2913 ND1 CD2 CG CB
2915 [ NHIP ]
2916 [ atoms ]
2917 N N3 0.25600 1
2918 H1 H 0.17040 2
2919 H2 H 0.17040 3
2920 H3 H 0.17040 4
2921 CA CT 0.05810 5
2922 HA HP 0.10470 6
2923 CB CT 0.04840 7
2924 HB1 HC 0.05310 8
2925 HB2 HC 0.05310 9
2926 CG CC -0.02360 10
2927 ND1 NA -0.15100 11
2928 HD1 H 0.38210 12
2929 CE1 CR -0.00110 13
2930 HE1 H5 0.26450 14
2931 NE2 NA -0.17390 15
2932 HE2 H 0.39210 16
2933 CD2 CW -0.14330 17
2934 HD2 H4 0.24950 18
2935 C C 0.72140 19
2936 O O -0.60130 20
2937 [ bonds ]
2938 N H1
2939 N H2
2940 N H3
2941 N CA
2942 CA HA
2943 CA CB
2944 CA C
2945 CB HB1
2946 CB HB2
2947 CB CG
2948 CG ND1
2949 CG CD2
2950 ND1 HD1
2951 ND1 CE1
2952 CE1 HE1
2953 CE1 NE2
2954 NE2 HE2
2955 NE2 CD2
2956 CD2 HD2
2957 C O
2958 C +N
2959 [ impropers ]
2960 CA +N C O
2961 CG CE1 ND1 HD1
2962 CE1 CD2 NE2 HE2
2963 CG NE2 CD2 HD2
2964 ND1 NE2 CE1 HE1
2965 ND1 CD2 CG CB
2967 [ NTRP ]
2968 [ atoms ]
2969 N N3 0.19130 1
2970 H1 H 0.18880 2
2971 H2 H 0.18880 3
2972 H3 H 0.18880 4
2973 CA CT 0.04210 5
2974 HA HP 0.11620 6
2975 CB CT 0.05430 7
2976 HB1 HC 0.02220 8
2977 HB2 HC 0.02220 9
2978 CG C* -0.16540 10
2979 CD1 CW -0.17880 11
2980 HD1 H4 0.21950 12
2981 NE1 NA -0.34440 13
2982 HE1 H 0.34120 14
2983 CE2 CN 0.15750 15
2984 CZ2 CA -0.27100 16
2985 HZ2 HA 0.15890 17
2986 CH2 CA -0.10800 18
2987 HH2 HA 0.14110 19
2988 CZ3 CA -0.20340 20
2989 HZ3 HA 0.14580 21
2990 CE3 CA -0.22650 22
2991 HE3 HA 0.16460 23
2992 CD2 CB 0.11320 24
2993 C C 0.61230 25
2994 O O -0.57130 26
2995 [ bonds ]
2996 N H1
2997 N H2
2998 N H3
2999 N CA
3000 CA HA
3001 CA CB
3002 CA C
3003 CB HB1
3004 CB HB2
3005 CB CG
3006 CG CD1
3007 CG CD2
3008 CD1 HD1
3009 CD1 NE1
3010 NE1 HE1
3011 NE1 CE2
3012 CE2 CZ2
3013 CE2 CD2
3014 CZ2 HZ2
3015 CZ2 CH2
3016 CH2 HH2
3017 CH2 CZ3
3018 CZ3 HZ3
3019 CZ3 CE3
3020 CE3 HE3
3021 CE3 CD2
3022 C O
3023 C +N
3024 [ impropers ]
3025 CA +N C O
3026 CD1 CE2 NE1 HE1
3027 CE2 CH2 CZ2 HZ2
3028 CZ2 CZ3 CH2 HH2
3029 CH2 CE3 CZ3 HZ3
3030 CZ3 CD2 CE3 HE3
3031 CG NE1 CD1 HD1
3032 CD1 CG CB CD2
3034 [ NPHE ]
3035 [ atoms ]
3036 N N3 0.17370 1
3037 H1 H 0.19210 2
3038 H2 H 0.19210 3
3039 H3 H 0.19210 4
3040 CA CT 0.07330 5
3041 HA HP 0.10410 6
3042 CB CT 0.03300 7
3043 HB1 HC 0.01040 8
3044 HB2 HC 0.01040 9
3045 CG CA 0.00310 10
3046 CD1 CA -0.13920 11
3047 HD1 HA 0.13740 12
3048 CE1 CA -0.16020 13
3049 HE1 HA 0.14330 14
3050 CZ CA -0.12080 15
3051 HZ HA 0.13290 16
3052 CE2 CA -0.16030 17
3053 HE2 HA 0.14330 18
3054 CD2 CA -0.13910 19
3055 HD2 HA 0.13740 20
3056 C C 0.61230 21
3057 O O -0.57130 22
3058 [ bonds ]
3059 N H1
3060 N H2
3061 N H3
3062 N CA
3063 CA HA
3064 CA CB
3065 CA C
3066 CB HB1
3067 CB HB2
3068 CB CG
3069 CG CD1
3070 CG CD2
3071 CD1 HD1
3072 CD1 CE1
3073 CE1 HE1
3074 CE1 CZ
3075 CZ HZ
3076 CZ CE2
3077 CE2 HE2
3078 CE2 CD2
3079 CD2 HD2
3080 C O
3081 C +N
3082 [ impropers ]
3083 CA +N C O
3084 CG CE2 CD2 HD2
3085 CZ CD2 CE2 HE2
3086 CE1 CE2 CZ HZ
3087 CD1 CZ CE1 HE1
3088 CG CE1 CD1 HD1
3089 CD1 CD2 CG CB
3091 [ NTYR ]
3092 [ atoms ]
3093 N N3 0.19400 1
3094 H1 H 0.18730 2
3095 H2 H 0.18730 3
3096 H3 H 0.18730 4
3097 CA CT 0.05700 5
3098 HA HP 0.09830 6
3099 CB CT 0.06590 7
3100 HB1 HC 0.01020 8
3101 HB2 HC 0.01020 9
3102 CG CA -0.02050 10
3103 CD1 CA -0.20020 11
3104 HD1 HA 0.17200 12
3105 CE1 CA -0.22390 13
3106 HE1 HA 0.16500 14
3107 CZ C 0.31390 15
3108 OH OH -0.55780 16
3109 HH HO 0.40010 17
3110 CE2 CA -0.22390 18
3111 HE2 HA 0.16500 19
3112 CD2 CA -0.20020 20
3113 HD2 HA 0.17200 21
3114 C C 0.61230 22
3115 O O -0.57130 23
3116 [ bonds ]
3117 N H1
3118 N H2
3119 N H3
3120 N CA
3121 CA HA
3122 CA CB
3123 CA C
3124 CB HB1
3125 CB HB2
3126 CB CG
3127 CG CD1
3128 CG CD2
3129 CD1 HD1
3130 CD1 CE1
3131 CE1 HE1
3132 CE1 CZ
3133 CZ OH
3134 CZ CE2
3135 OH HH
3136 CE2 HE2
3137 CE2 CD2
3138 CD2 HD2
3139 C O
3140 C +N
3141 [ impropers ]
3142 CA +N C O
3143 CG CE2 CD2 HD2
3144 CZ CD2 CE2 HE2
3145 CD1 CZ CE1 HE1
3146 CG CE1 CD1 HD1
3147 CD1 CD2 CG CB
3148 CE1 CE2 CZ OH
3151 [ NGLU ]
3152 [ atoms ]
3153 N N3 0.00170 1
3154 H1 H 0.23910 2
3155 H2 H 0.23910 3
3156 H3 H 0.23910 4
3157 CA CT 0.05880 5
3158 HA HP 0.12020 6
3159 CB CT 0.09090 7
3160 HB1 HC -0.02320 8
3161 HB2 HC -0.02320 9
3162 CG CT -0.02360 10
3163 HG1 HC -0.03150 11
3164 HG2 HC -0.03150 12
3165 CD C 0.80870 13
3166 OE1 O2 -0.81890 14
3167 OE2 O2 -0.81890 15
3168 C C 0.56210 16
3169 O O -0.58890 17
3170 [ bonds ]
3171 N H1
3172 N H2
3173 N H3
3174 N CA
3175 CA HA
3176 CA CB
3177 CA C
3178 CB HB1
3179 CB HB2
3180 CB CG
3181 CG HG1
3182 CG HG2
3183 CG CD
3184 CD OE1
3185 CD OE2
3186 C O
3187 C +N
3188 [ impropers ]
3189 CA +N C O
3190 CG OE1 CD OE2
3192 [ NASP ]
3193 [ atoms ]
3194 N N3 0.07820 1
3195 H1 H 0.22000 2
3196 H2 H 0.22000 3
3197 H3 H 0.22000 4
3198 CA CT 0.02920 5
3199 HA HP 0.11410 6
3200 CB CT -0.02350 7
3201 HB1 HC -0.01690 8
3202 HB2 HC -0.01690 9
3203 CG C 0.81940 10
3204 OD1 O2 -0.80840 11
3205 OD2 O2 -0.80840 12
3206 C C 0.56210 13
3207 O O -0.58890 14
3208 [ bonds ]
3209 N H1
3210 N H2
3211 N H3
3212 N CA
3213 CA HA
3214 CA CB
3215 CA C
3216 CB HB1
3217 CB HB2
3218 CB CG
3219 CG OD1
3220 CG OD2
3221 C O
3222 C +N
3223 [ impropers ]
3224 CA +N C O
3225 CB OD1 CG OD2
3227 [ NLYS ]
3228 [ atoms ]
3229 N N3 0.09660 1
3230 H1 H 0.21650 2
3231 H2 H 0.21650 3
3232 H3 H 0.21650 4
3233 CA CT -0.00150 5
3234 HA HP 0.11800 6
3235 CB CT 0.02120 7
3236 HB1 HC 0.02830 8
3237 HB2 HC 0.02830 9
3238 CG CT -0.00480 10
3239 HG1 HC 0.01210 11
3240 HG2 HC 0.01210 12
3241 CD CT -0.06080 13
3242 HD1 HC 0.06330 14
3243 HD2 HC 0.06330 15
3244 CE CT -0.01810 16
3245 HE1 HP 0.11710 17
3246 HE2 HP 0.11710 18
3247 NZ N3 -0.37640 19
3248 HZ1 H 0.33820 20
3249 HZ2 H 0.33820 21
3250 HZ3 H 0.33820 22
3251 C C 0.72140 23
3252 O O -0.60130 24
3253 [ bonds ]
3254 N H1
3255 N H2
3256 N H3
3257 N CA
3258 CA HA
3259 CA CB
3260 CA C
3261 CB HB1
3262 CB HB2
3263 CB CG
3264 CG HG1
3265 CG HG2
3266 CG CD
3267 CD HD1
3268 CD HD2
3269 CD CE
3270 CE HE1
3271 CE HE2
3272 CE NZ
3273 NZ HZ1
3274 NZ HZ2
3275 NZ HZ3
3276 C O
3277 C +N
3278 [ impropers ]
3279 CA +N C O
3281 [ NPRO ]
3282 [ atoms ]
3283 N N3 -0.20200 1
3284 H1 H 0.31200 2
3285 H2 H 0.31200 3
3286 CD CT -0.01200 4
3287 HD1 HP 0.10000 5
3288 HD2 HP 0.10000 6
3289 CG CT -0.12100 7
3290 HG1 HC 0.10000 8
3291 HG2 HC 0.10000 9
3292 CB CT -0.11500 10
3293 HB1 HC 0.10000 11
3294 HB2 HC 0.10000 12
3295 CA CT 0.10000 13
3296 HA HP 0.10000 14
3297 C C 0.52600 15
3298 O O -0.50000 16
3299 [ bonds ]
3300 N H1
3301 N H2
3302 N CD
3303 N CA
3304 CD HD1
3305 CD HD2
3306 CD CG
3307 CG HG1
3308 CG HG2
3309 CG CB
3310 CB HB1
3311 CB HB2
3312 CB CA
3313 CA HA
3314 CA C
3315 C O
3316 C +N
3317 [ impropers ]
3318 CA +N C O
3320 [ NCYS ]
3321 [ atoms ]
3322 N N3 0.13250 1
3323 H1 H 0.20230 2
3324 H2 H 0.20230 3
3325 H3 H 0.20230 4
3326 CA CT 0.09270 5
3327 HA HP 0.14110 6
3328 CB CT -0.11950 7
3329 HB1 H1 0.11880 8
3330 HB2 H1 0.11880 9
3331 SG SH -0.32980 10
3332 HG HS 0.19750 11
3333 C C 0.61230 12
3334 O O -0.57130 13
3335 [ bonds ]
3336 N H1
3337 N H2
3338 N H3
3339 N CA
3340 CA HA
3341 CA CB
3342 CA C
3343 CB HB1
3344 CB HB2
3345 CB SG
3346 SG HG
3347 C O
3348 C +N
3349 [ impropers ]
3350 CA +N C O
3352 [ NCYX ]
3353 [ atoms ]
3354 N N3 0.20690 1
3355 H1 H 0.18150 2
3356 H2 H 0.18150 3
3357 H3 H 0.18150 4
3358 CA CT 0.10550 5
3359 HA HP 0.09220 6
3360 CB CT -0.02770 7
3361 HB1 H1 0.06800 8
3362 HB2 H1 0.06800 9
3363 SG S -0.09840 10
3364 C C 0.61230 11
3365 O O -0.57130 12
3366 [ bonds ]
3367 N H1
3368 N H2
3369 N H3
3370 N CA
3371 CA HA
3372 CA CB
3373 CA C
3374 CB HB2
3375 CB HB1
3376 CB SG
3377 C O
3378 C +N
3379 [ impropers ]
3380 CA +N C O
3382 [ NMET ]
3383 [ atoms ]
3384 N N3 0.15920 1
3385 H1 H 0.19840 2
3386 H2 H 0.19840 3
3387 H3 H 0.19840 4
3388 CA CT 0.02210 5
3389 HA HP 0.11160 6
3390 CB CT 0.08650 7
3391 HB1 HC 0.01250 8
3392 HB2 HC 0.01250 9
3393 CG CT 0.03340 10
3394 HG1 H1 0.02920 11
3395 HG2 H1 0.02920 12
3396 SD S -0.27740 13
3397 CE CT -0.03410 14
3398 HE1 H1 0.05970 15
3399 HE2 H1 0.05970 16
3400 HE3 H1 0.05970 17
3401 C C 0.61230 18
3402 O O -0.57130 19
3403 [ bonds ]
3404 N H1
3405 N H2
3406 N H3
3407 N CA
3408 CA HA
3409 CA CB
3410 CA C
3411 CB HB1
3412 CB HB2
3413 CB CG
3414 CG HG1
3415 CG HG2
3416 CG SD
3417 SD CE
3418 CE HE1
3419 CE HE2
3420 CE HE3
3421 C O
3422 C +N
3423 [ impropers ]
3424 CA +N C O