ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE-4/forceFields/Amber.frc
Revision: 3523
Committed: Tue Sep 8 19:12:52 2009 UTC (14 years, 11 months ago) by gezelter
File size: 100872 byte(s)
Log Message: 
Adding alternate water models to Amber parameters.  The approved model
for Amber is still TIP3P, but if you want reasonable water dynamics,
you need SPC/E.  OOPSE/OpenMD will now give you the choice.

File Contents

# User Rev Content
1 gezelter 3433 begin Options
2 cli2 3444 Name "Amber"
3     vdW-14-scale 0.5
4     electrostatic-14-scale 0.83333333333333333
5 gezelter 3433 end Options
6 gezelter 3425
7     begin BaseAtomTypes
8     //number name mass (amu)
9 cli2 3444 C 12.01
10     N 14.01
11     O 16.0
12     S 32.06
13     P 30.97
14     H 1.008
15 gezelter 3425 Li+ 6.940
16     Na+ 22.990
17     K+ 39.100
18     Rb+ 85.470
19     Cs+ 132.910
20 gezelter 3433 Mg+2 24.305
21     Ca+2 40.080
22     Zn+2 65.400
23 gezelter 3425 Cl- 35.450
24 gezelter 3523 EP 0.0
25 gezelter 3425 end BaseAtomTypes
26    
27    
28     begin AtomTypes
29     //name baseatomtype
30 cli2 3444 CT C
31     CA C
32     CM C
33     CC C
34     CV C
35     CW C
36     CR C
37     CB C
38     C* C
39     CN C
40     CK C
41     CQ C
42     NA N
43     NB N
44     NC N
45     N* N
46     N2 N
47     N3 N
48     OW O
49     OH O
50     OS O
51     O2 O
52     SH S
53     HW H
54     HO H
55     HS H
56     HA H
57     HC H
58     H1 H
59     H2 H
60     H3 H
61     HP H
62     H4 H
63     H5 H
64 gezelter 3425 GLY-N N
65     GLY-CA CT
66     GLY-C C
67     GLY-HN H
68     GLY-O O
69     GLY-HA H1
70     ALA-N N
71     ALA-CA CT
72     ALA-C C
73     ALA-HN H
74     ALA-O O
75     ALA-HA H1
76     ALA-CB CT
77     ALA-HB HC
78     VAL-N N
79     VAL-CA CT
80     VAL-C C
81     VAL-HN H
82     VAL-O O
83     VAL-HA H1
84     VAL-CB CT
85     VAL-HB HC
86 cli2 3444 VAL-CG CT
87     VAL-HG HC
88 gezelter 3425 LEU-N N
89     LEU-CA CT
90     LEU-C C
91     LEU-HN H
92     LEU-O O
93     LEU-HA H1
94     LEU-CB CT
95     LEU-HB HC
96     LEU-CG CT
97     LEU-HG HC
98 cli2 3444 LEU-CD CT
99     LEU-HD HC
100 gezelter 3425 ILE-N N
101     ILE-CA CT
102     ILE-C C
103     ILE-HN H
104     ILE-O O
105     ILE-HA H1
106     ILE-CB CT
107     ILE-HB HC
108     ILE-CG1 CT
109     ILE-HG1 HC
110     ILE-CG2 CT
111     ILE-HG2 HC
112     ILE-CD CT
113     ILE-HD HC
114     SER-N N
115     SER-CA CT
116     SER-C C
117     SER-HN H
118     SER-O O
119     SER-HA H1
120     SER-CB CT
121     SER-HB H1
122     SER-OG OH
123     SER-HG HO
124     THR-N N
125     THR-CA CT
126     THR-C C
127     THR-HN H
128     THR-O O
129     THR-HA H1
130     THR-CB CT
131     THR-HB H1
132     THR-OG1 OH
133     THR-HG1 HO
134     THR-CG2 CT
135     THR-HG2 HC
136     CYS-N N
137     CYS-CA CT
138     CYS-C C
139     CYS-HN H
140     CYS-O O
141     CYS-HA H1
142     CYS-CB CT
143     CYS-HB H1
144     CYS-SG SH
145     CYS-HG HS
146     CYX-N N
147     CYX-CA CT
148     CYX-C C
149     CYX-HN H
150     CYX-O O
151     CYX-HA H1
152     CYX-CB CT
153     CYX-HB H1
154     CYX-SG S
155     PRO-N N
156     PRO-CA CT
157     PRO-C C
158     PRO-O O
159     PRO-HA H1
160     PRO-CB CT
161     PRO-HB HC
162     PRO-CG CT
163     PRO-HG HC
164     PRO-CD CT
165     PRO-HD H1
166     PHE-N N
167     PHE-CA CT
168     PHE-C C
169     PHE-HN H
170     PHE-O O
171     PHE-HA H1
172     PHE-CB CT
173     PHE-HB HC
174     PHE-CG CA
175     PHE-CD CA
176     PHE-HD HA
177     PHE-CE CA
178     PHE-HE HA
179     PHE-CZ CA
180     PHE-HZ HA
181     TYR-N N
182     TYR-CA CT
183     TYR-C C
184     TYR-HN H
185     TYR-O O
186     TYR-HA H1
187     TYR-CB CT
188     TYR-HB HC
189     TYR-CG CA
190     TYR-CD CA
191     TYR-HD HA
192     TYR-CE CA
193     TYR-HE HA
194     TYR-CZ CA
195     TYR-OH OH
196 cli2 3444 TYR-HO HO
197 gezelter 3425 TRP-N N
198     TRP-CA CT
199     TRP-C C
200     TRP-HN H
201     TRP-O O
202     TRP-HA H1
203     TRP-CB CT
204     TRP-HB HC
205     TRP-CG C*
206     TRP-CD1 CW
207     TRP-HD1 H4
208     TRP-CD2 CB
209     TRP-NE1 NA
210     TRP-HE1 H
211     TRP-CE2 CN
212     TRP-CE3 CA
213     TRP-HE3 HA
214     TRP-CZ2 CA
215     TRP-HZ2 HA
216     TRP-CZ3 CA
217     TRP-HZ3 HA
218     TRP-CH2 CA
219     TRP-HH2 HA
220     HIS-N N
221     HIS-CA CT
222     HIS-C C
223     HIS-HN H
224     HIS-O O
225     HIS-HA H1
226     HIS-CB CT
227     HIS-HB HC
228     HIS-CG CC
229     HIS-ND1 NA
230     HIS-HD1 H
231     HIS-CD2 CW
232     HIS-HD2 H4
233     HIS-CE1 CR
234     HIS-HE1 H5
235     HIS-NE2 NA
236     HIS-HE2 H
237     HID-N N
238     HID-CA CT
239     HID-C C
240     HID-HN H
241     HID-O O
242     HID-HA H1
243     HID-CB CT
244     HID-HB HC
245     HID-CG CC
246     HID-ND1 NA
247     HID-HD1 H
248     HID-CD2 CV
249     HID-HD2 H4
250     HID-CE1 CR
251     HID-HE1 H5
252     HID-NE2 NB
253     HIE-N N
254     HIE-CA CT
255     HIE-C C
256     HIE-HN H
257     HIE-O O
258     HIE-HA H1
259     HIE-CB CT
260     HIE-HB HC
261     HIE-CG CC
262     HIE-ND1 NB
263     HIE-CD2 CW
264     HIE-HD2 H4
265     HIE-CE1 CR
266     HIE-HE1 H5
267     HIE-NE2 NA
268     HIE-HE2 H
269     ASP-N N
270     ASP-CA CT
271     ASP-C C
272     ASP-HN H
273     ASP-O O
274     ASP-HA H1
275     ASP-CB CT
276     ASP-HB HC
277     ASP-CG C
278     ASP-OD O2
279     ASN-N N
280     ASN-CA CT
281     ASN-C C
282     ASN-HN H
283     ASN-O O
284     ASN-HA H1
285     ASN-CB CT
286     ASN-HB HC
287     ASN-CG C
288     ASN-OD1 O
289     ASN-ND2 N
290     ASN-HD2 H
291     GLU-N N
292     GLU-CA CT
293     GLU-C C
294     GLU-HN H
295     GLU-O O
296     GLU-HA H1
297     GLU-CB CT
298     GLU-HB HC
299     GLU-CG CT
300     GLU-HG HC
301     GLU-CD C
302     GLU-OE O2
303     GLN-N N
304     GLN-CA CT
305     GLN-C C
306     GLN-HN H
307     GLN-O O
308     GLN-HA H1
309     GLN-CB CT
310     GLN-HB HC
311     GLN-CG CT
312     GLN-HG HC
313     GLN-CD C
314     GLN-OE1 O
315     GLN-NE2 N
316     GLN-HE2 H
317     MET-N N
318     MET-CA CT
319     MET-C C
320     MET-HN H
321     MET-O O
322     MET-HA H1
323     MET-CB CT
324     MET-HB HC
325     MET-CG CT
326     MET-HG H1
327     MET-SD S
328     MET-CE CT
329     MET-HE H1
330     LYS-N N
331     LYS-CA CT
332     LYS-C C
333     LYS-HN H
334     LYS-O O
335     LYS-HA H1
336     LYS-CB CT
337     LYS-HB HC
338     LYS-CG CT
339     LYS-HG HC
340     LYS-CD CT
341     LYS-HD HC
342     LYS-CE CT
343     LYS-HE HP
344     LYS-NZ N3
345     LYS-HZ H
346     ARG-N N
347     ARG-CA CT
348     ARG-C C
349     ARG-HN H
350     ARG-O O
351     ARG-HA H1
352     ARG-CB CT
353     ARG-HB HC
354     ARG-CG CT
355     ARG-HG HC
356     ARG-CD CT
357     ARG-HD H1
358     ARG-NE N2
359     ARG-HE H
360     ARG-CZ CA
361     ARG-NH N2
362     ARG-HH H
363     ORN-N N
364     ORN-CA CT
365     ORN-C C
366     ORN-HN H
367     ORN-O O
368     ORN-HA H1
369     ORN-CB CT
370     ORN-HB HC
371     ORN-CG CT
372     ORN-HG HC
373     ORN-CD CT
374     ORN-HD HP
375     ORN-NE N3
376     ORN-HE H
377     MAA-N N
378     MAA-CA CT
379     MAA-C C
380     MAA-HN H
381     MAA-O O
382     MAA-CB CT
383     MAA-HB HC
384     PCA-N N
385     PCA-CA CT
386     PCA-C C
387     PCA-HN H
388     PCA-O O
389     PCA-HA H1
390     PCA-CB CT
391     PCA-HB HC
392     PCA-CG CT
393     PCA-HG HC
394     PCA-CD C
395     PCA-OE O
396     FOR-C C
397     FOR-H H
398     FOR-O O
399     ACE-CA CT
400     ACE-HA HC
401     ACE-C C
402     ACE-O O
403 gezelter 3433 C-Term-N N
404     C-Term-H H
405     N-MeAmide-N N
406     N-MeAmide-H H
407     N-MeAmide-C CT
408     N-MeAmide-H1 H1
409 gezelter 3425 NGLY-N N3
410     NGLY-CA CT
411     NGLY-C C
412     NGLY-HN H
413     NGLY-O O
414     NGLY-HA H1
415     NALA-N N3
416     NALA-CA CT
417     NALA-C C
418     NALA-HN H
419     NALA-O O
420     NALA-HA H1
421     NVAL-N N3
422     NVAL-CA CT
423     NVAL-C C
424     NVAL-HN H
425     NVAL-O O
426     NVAL-HA H1
427     NLEU-N N3
428     NLEU-CA CT
429     NLEU-C C
430     NLEU-HN H
431     NLEU-O O
432     NLEU-HA H1
433     NILE-N N3
434     NILE-CA CT
435     NILE-C C
436     NILE-HN H
437     NILE-O O
438     NILE-HA H1
439     NSER-N N3
440     NSER-CA CT
441     NSER-C C
442     NSER-HN H
443     NSER-O O
444     NSER-HA H1
445     NTHR-N N3
446     NTHR-CA CT
447     NTHR-C C
448     NTHR-HN H
449     NTHR-O O
450     NTHR-HA H1
451     NCYS-N N3
452     NCYS-CA CT
453     NCYS-C C
454     NCYS-HN H
455     NCYS-O O
456     NCYS-HA H1
457     NCYX-N N3
458     NCYX-CA CT
459     NCYX-C C
460     NCYX-HN H
461     NCYX-O O
462     NCYX-HA H1
463     NPRO-N N3
464     NPRO-CA CT
465     NPRO-C C
466     NPRO-HN H
467     NPRO-O O
468     NPRO-HA H1
469     NPRO-CD CT
470     NPRO-HD HP
471     NPHE-N N3
472     NPHE-CA CT
473     NPHE-C C
474     NPHE-HN H
475     NPHE-O O
476     NPHE-HA H1
477     NTYR-N N3
478     NTYR-CA CT
479     NTYR-C C
480     NTYR-HN H
481     NTYR-O O
482     NTYR-HA H1
483     NTRP-N N3
484     NTRP-CA CT
485     NTRP-C C
486     NTRP-HN H
487     NTRP-O O
488     NTRP-HA H1
489     NHIS-N N3
490     NHIS-CA CT
491     NHIS-C C
492     NHIS-HN H
493     NHIS-O O
494     NHIS-HA H1
495     NHID-N N3
496     NHID-CA CT
497     NHID-C C
498     NHID-HN H
499     NHID-O O
500     NHID-HA H1
501     NHIE-N N3
502     NHIE-CA CT
503     NHIE-C C
504     NHIE-HN H
505     NHIE-O O
506     NHIE-HA H1
507     NASP-N N3
508     NASP-CA CT
509     NASP-C C
510     NASP-HN H
511     NASP-O O
512     NASP-HA H1
513     NASN-N N3
514     NASN-CA CT
515     NASN-C C
516     NASN-HN H
517     NASN-O O
518     NASN-HA H1
519     NGLU-N N3
520     NGLU-CA CT
521     NGLU-C C
522     NGLU-HN H
523     NGLU-O O
524     NGLU-HA H1
525 cli2 3444 NGLN-N N3
526     NGLN-CA CT
527     NGLN-C C
528     NGLN-HN H
529     NGLN-O O
530     NGLN-HA H1
531     NGLN-CB CT
532     NGLN-HB HC
533     NGLN-CG CT
534     NGLN-HG HC
535     NGLN-CD C
536     NGLN-OE1 O
537     NGLN-NE2 N
538     NGLN-HE2 H
539 gezelter 3425 NMET-N N3
540     NMET-CA CT
541     NMET-C C
542     NMET-HN H
543     NMET-O O
544     NMET-HA H1
545     NLYS-N N3
546     NLYS-CA CT
547     NLYS-C C
548     NLYS-HN H
549     NLYS-O O
550     NLYS-HA H1
551     NARG-N N3
552     NARG-CA CT
553     NARG-C C
554     NARG-HN H
555     NARG-O O
556     NARG-HA H1
557     NORN-N N3
558     NORN-CA CT
559     NORN-C C
560     NORN-HN H
561     NORN-O O
562     NORN-HA H1
563     NAIB-N N3
564     NAIB-CA CT
565     NAIB-C C
566     NAIB-HN H
567     NAIB-O O
568     CGLY-N N
569     CGLY-CA CT
570     CGLY-C C
571     CGLY-HN H
572     CGLY-OXT O2
573     CGLY-HA H1
574     CALA-N N
575     CALA-CA CT
576     CALA-C C
577     CALA-HN H
578     CALA-OXT O2
579     CALA-HA H1
580     CVAL-N N
581     CVAL-CA CT
582     CVAL-C C
583     CVAL-HN H
584     CVAL-OXT O2
585     CVAL-HA H1
586     CLEU-N N
587     CLEU-CA CT
588     CLEU-C C
589     CLEU-HN H
590     CLEU-OXT O2
591     CLEU-HA H1
592     CILE-N N
593     CILE-CA CT
594     CILE-C C
595     CILE-HN H
596     CILE-OXT O2
597     CILE-HA H1
598     CSER-N N
599     CSER-CA CT
600     CSER-C C
601     CSER-HN H
602     CSER-OXT O2
603     CSER-HA H1
604     CTHR-N N
605     CTHR-CA CT
606     CTHR-C C
607     CTHR-HN H
608     CTHR-OXT O2
609     CTHR-HA H1
610     CCYS-N N
611     CCYS-CA CT
612     CCYS-C C
613     CCYS-HN H
614     CCYS-OXT O2
615     CCYS-HA H1
616     CCYX-N N
617     CCYX-CA CT
618     CCYX-C C
619     CCYX-HN H
620     CCYX-OXT O2
621     CCYX-HA H1
622     CPRO-N N
623     CPRO-CA CT
624     CPRO-C C
625     CPRO-OXT O2
626 cli2 3444 CPRO-O O
627 gezelter 3425 CPRO-HA H1
628 cli2 3444 CPRO-CB CT
629     CPRO-HB HC
630     CPRO-CG CT
631     CPRO-HG HC
632     CPRO-CD CT
633     CPRO-HD H1
634 gezelter 3425 CPHE-N N
635     CPHE-CA CT
636     CPHE-C C
637     CPHE-HN H
638     CPHE-OXT O2
639     CPHE-HA H1
640     CTYR-N N
641     CTYR-CA CT
642     CTYR-C C
643     CTYR-HN H
644     CTYR-OXT O2
645     CTYR-HA H1
646     CTRP-N N
647     CTRP-CA CT
648     CTRP-C C
649     CTRP-HN H
650     CTRP-OXT O2
651     CTRP-HA H1
652     CHIS-N N
653     CHIS-CA CT
654     CHIS-C C
655     CHIS-HN H
656     CHIS-OXT O2
657     CHIS-HA H1
658     CHID-N N
659     CHID-CA CT
660     CHID-C C
661     CHID-HN H
662     CHID-OXT O2
663     CHID-HA H1
664     CHIE-N N
665     CHIE-CA CT
666     CHIE-C C
667     CHIE-HN H
668     CHIE-OXT O2
669     CHIE-HA H1
670     CASP-N N
671     CASP-CA CT
672     CASP-C C
673     CASP-HN H
674     CASP-OXT O2
675     CASP-HA H1
676     CASN-N N
677     CASN-CA CT
678     CASN-C C
679     CASN-HN H
680     CASN-OXT O2
681     CASN-HA H1
682     CGLU-N N
683     CGLU-CA CT
684     CGLU-C C
685     CGLU-HN H
686     CGLU-OXT O2
687     CGLU-HA H1
688     CGLN-N N
689     CGLN-CA CT
690     CGLN-C C
691     CGLN-HN H
692     CGLN-OXT O2
693     CGLN-HA H1
694     CMET-N N
695     CMET-CA CT
696     CMET-C C
697     CMET-HN H
698     CMET-OXT O2
699     CMET-HA H1
700     CLYS-N N
701     CLYS-CA CT
702     CLYS-C C
703     CLYS-HN H
704     CLYS-OXT O2
705     CLYS-HA H1
706     CARG-N N
707     CARG-CA CT
708     CARG-C C
709     CARG-HN H
710     CARG-OXT O2
711     CARG-HA H1
712     CORN-N N
713     CORN-CA CT
714     CORN-C C
715     CORN-HN H
716     CORN-OXT O2
717     CORN-HA H1
718     CAIB-N N
719     CAIB-CA CT
720     CAIB-C C
721     CAIB-HN H
722     CAIB-OXT O2
723     RA-O5' OS
724     RA-C5' CT
725     RA-H5'1 H1
726     RA-H5'2 H1
727     RA-C4' CT
728     RA-H4' H1
729     RA-O4' OS
730     RA-C1' CT
731     RA-H1' H2
732     RA-C3' CT
733     RA-H3' H1
734     RA-C2' CT
735     RA-H2'1 H1
736     RA-O2' OH
737     RA-HO'2 HO
738     RA-O3' OS
739     RA-N9 N*
740     RA-C4 CB
741     RA-C5 CB
742     RA-N7 NB
743     RA-C8 CK
744     RA-N3 NC
745     RA-C2 CQ
746     RA-N1 NC
747     RA-C6 CA
748     RA-H2 H5
749     RA-N6 N2
750     RA-H61 H
751     RA-H62 H
752     RA-H8 H5
753     RG-O5' OS
754     RG-C5' CT
755     RG-H5'1 H1
756     RG-H5'2 H1
757     RG-C4' CT
758     RG-H4' H1
759     RG-O4' OS
760     RG-C1' CT
761     RG-H1' H2
762     RG-C3' CT
763     RG-H3' H1
764     RG-C2' CT
765     RG-H2'1 H1
766     RG-O2' OH
767     RG-HO'2 HO
768     RG-O3' OS
769     RG-N9 N*
770     RG-C4 CB
771     RG-C5 CB
772     RG-N7 NB
773     RG-C8 CK
774     RG-N3 NC
775     RG-C2 CA
776     RG-N1 NA
777     RG-C6 C
778     RG-H1 H
779     RG-N2 N2
780     RG-H21 H
781     RG-H22 H
782     RG-O6 O
783     RG-H8 H5
784     RC-O5' OS
785     RC-C5' CT
786     RC-H5'1 H1
787     RC-H5'2 H1
788     RC-C4' CT
789     RC-H4' H1
790     RC-O4' OS
791     RC-C1' CT
792     RC-H1' H2
793     RC-C3' CT
794     RC-H3' H1
795     RC-C2' CT
796     RC-H2'1 H1
797     RC-O2' OH
798     RC-HO'2 HO
799     RC-O3' OS
800     RC-N1 N*
801     RC-C2 C
802     RC-N3 NC
803     RC-C4 CA
804     RC-C5 CM
805     RC-C6 CM
806     RC-O2 O
807     RC-N4 N2
808     RC-H41 H
809     RC-H42 H
810     RC-H5 HA
811     RC-H6 H4
812     RU-O5' OS
813     RU-C5' CT
814     RU-H5'1 H1
815     RU-H5'2 H1
816     RU-C4' CT
817     RU-H4' H1
818     RU-O4' OS
819     RU-C1' CT
820     RU-H1' H2
821     RU-C3' CT
822     RU-H3' H1
823     RU-C2' CT
824     RU-H2'1 H1
825     RU-O2' OH
826     RU-HO'2 HO
827     RU-O3' OS
828     RU-N1 N*
829     RU-C2 C
830     RU-N3 NA
831     RU-C4 C
832     RU-C5 CM
833     RU-C6 CM
834     RU-O2 O
835     RU-H3 H
836     RU-O4 O
837     RU-H5 HA
838     RU-H6 H4
839     DA-O5' OS
840     DA-C5' CT
841     DA-H5'1 H1
842     DA-H5'2 H1
843     DA-C4' CT
844     DA-H4' H1
845     DA-O4' OS
846     DA-C1' CT
847     DA-H1' H2
848     DA-C3' CT
849     DA-H3' H1
850     DA-C2' CT
851     DA-H2'1 HC
852     DA-H2'2 HC
853     DA-O3' OS
854     DA-N9 N*
855     DA-C4 CB
856     DA-C5 CB
857     DA-N7 NB
858     DA-C8 CK
859     DA-N3 NC
860     DA-C2 CQ
861     DA-N1 NC
862     DA-C6 CA
863     DA-H2 H5
864     DA-N6 N2
865     DA-H61 H
866     DA-H62 H
867     DA-H8 H5
868     DG-O5' OS
869     DG-C5' CT
870     DG-H5'1 H1
871     DG-H5'2 H1
872     DG-C4' CT
873     DG-H4' H1
874     DG-O4' OS
875     DG-C1' CT
876     DG-H1' H2
877     DG-C3' CT
878     DG-H3' H1
879     DG-C2' CT
880     DG-H2'1 HC
881     DG-H2'2 HC
882     DG-O3' OS
883     DG-N9 N*
884     DG-C4 CB
885     DG-C5 CB
886     DG-N7 NB
887     DG-C8 CK
888     DG-N3 NC
889     DG-C2 CA
890     DG-N1 NA
891     DG-C6 C
892     DG-H1 H
893     DG-N2 N2
894     DG-H21 H
895     DG-H22 H
896     DG-O6 O
897     DG-H8 H5
898     DC-O5' OS
899     DC-C5' CT
900     DC-H5'1 H1
901     DC-H5'2 H1
902     DC-C4' CT
903     DC-H4' H1
904     DC-O4' OS
905     DC-C1' CT
906     DC-H1' H2
907     DC-C3' CT
908     DC-H3' H1
909     DC-C2' CT
910     DC-H2'1 HC
911     DC-H2'2 HC
912     DC-O3' OS
913     DC-N1 N*
914     DC-C2 C
915     DC-N3 NC
916     DC-C4 CA
917     DC-C5 CM
918     DC-C6 CM
919     DC-O2 O
920     DC-N4 N2
921     DC-H41 H
922     DC-H42 H
923     DC-H5 HA
924     DC-H6 H4
925     DT-O5' OS
926     DT-C5' CT
927     DT-H5'1 H1
928     DT-H5'2 H1
929     DT-C4' CT
930     DT-H4' H1
931     DT-O4' OS
932     DT-C1' CT
933     DT-H1' H2
934     DT-C3' CT
935     DT-H3' H1
936     DT-C2' CT
937     DT-H2'1 HC
938     DT-H2'2 HC
939     DT-O3' OS
940     DT-N1 N*
941     DT-C2 C
942     DT-N3 NA
943     DT-C4 C
944     DT-C5 CM
945     DT-C6 CM
946     DT-O2 O
947     DT-H3 H
948     DT-O4 O
949     DT-C7 CT
950     DT-H7 HC
951     DT-H6 H4
952 gezelter 3433 R-Phosphodiester-P P
953     R-Phosphodiester-O O2
954 gezelter 3425 R5H-O5' OH
955     R5H-H5T HO
956     R5P-O5' OS
957     R5P-P P
958     R5P-OP O2
959     R3H-O3' OH
960     R3H-H3T HO
961     R3P-O3' OS
962     R3P-P P
963     R3P-OP O2
964 gezelter 3433 D-Phosphodiester-P P
965     D-Phosphodiester-O O2
966 gezelter 3425 D5H-O5' OH
967     D5H-H5T HO
968     D5P-O5' OS
969     D5P-P P
970     D5P-OP O2
971     D3H-O3' OH
972     D3H-H3T HO
973     D3P-O3' OS
974     D3P-P P
975     D3P-OP O2
976 gezelter 3433 TIP3P-O OW
977     TIP3P-H HW
978 gezelter 3523 O_TIP3P OW
979     O_TIP4P OW
980     O_TIP4P-Ew OW
981     O_TIP5P OW
982     O_TIP5P-E OW
983     O_SPCE OW
984     O_SPC OW
985     H_TIP3P HW
986     H_TIP4P HW
987     H_TIP4P-Ew HW
988     H_TIP5P HW
989     H_SPCE HW
990     H_SPC HW
991     EP_TIP4P EP
992     EP_TIP4P-Ew EP
993     EP_TIP5P EP
994 gezelter 3425 end AtomTypes
995    
996    
997     begin ChargeAtomTypes
998     //name charge
999     GLY-N -0.4157
1000     GLY-CA -0.0252
1001     GLY-C 0.5973
1002     GLY-HN 0.2719
1003     GLY-O -0.5679
1004     GLY-HA 0.0698
1005     ALA-N -0.4157
1006     ALA-CA 0.0337
1007     ALA-C 0.5973
1008     ALA-HN 0.2719
1009     ALA-O -0.5679
1010     ALA-HA 0.0823
1011     ALA-CB -0.1825
1012     ALA-HB 0.0603
1013     VAL-N -0.4157
1014     VAL-CA -0.0875
1015     VAL-C 0.5973
1016     VAL-HN 0.2719
1017     VAL-O -0.5679
1018     VAL-HA 0.0969
1019     VAL-CB 0.2985
1020     VAL-HB -0.0297
1021 cli2 3444 VAL-CG -0.3192
1022     VAL-HG 0.0791
1023 gezelter 3425 LEU-N -0.4157
1024     LEU-CA -0.0518
1025     LEU-C 0.5973
1026     LEU-HN 0.2719
1027     LEU-O -0.5679
1028     LEU-HA 0.0922
1029     LEU-CB -0.1102
1030     LEU-HB 0.0457
1031     LEU-CG 0.3531
1032     LEU-HG -0.0361
1033 cli2 3444 LEU-CD -0.4121
1034     LEU-HD 0.1000
1035 gezelter 3425 ILE-N -0.4157
1036     ILE-CA -0.0597
1037     ILE-C 0.5973
1038     ILE-HN 0.2719
1039     ILE-O -0.5679
1040     ILE-HA 0.0869
1041     ILE-CB 0.1303
1042     ILE-HB 0.0187
1043     ILE-CG1 -0.0430
1044     ILE-HG1 0.0236
1045     ILE-CG2 -0.3204
1046     ILE-HG2 0.0882
1047     ILE-CD -0.0660
1048     ILE-HD 0.0186
1049     SER-N -0.4157
1050     SER-CA -0.0249
1051     SER-C 0.5973
1052     SER-HN 0.2719
1053     SER-O -0.5679
1054     SER-HA 0.0843
1055     SER-CB 0.2117
1056     SER-HB 0.0352
1057     SER-OG -0.6546
1058     SER-HG 0.4275
1059     THR-N -0.4157
1060     THR-CA -0.0389
1061     THR-C 0.5973
1062     THR-HN 0.2719
1063     THR-O -0.5679
1064     THR-HA 0.1007
1065     THR-CB 0.3654
1066     THR-HB 0.0043
1067     THR-OG1 -0.6761
1068     THR-HG1 0.4102
1069     THR-CG2 -0.2438
1070     THR-HG2 0.0642
1071     CYS-N -0.4157
1072     CYS-CA 0.0213
1073     CYS-C 0.5973
1074     CYS-HN 0.2719
1075     CYS-O -0.5679
1076     CYS-HA 0.1124
1077     CYS-CB -0.1231
1078     CYS-HB 0.1112
1079     CYS-SG -0.3119
1080     CYS-HG 0.1933
1081     CYX-N -0.4157
1082     CYX-CA 0.0429
1083     CYX-C 0.5973
1084     CYX-HN 0.2719
1085     CYX-O -0.5679
1086     CYX-HA 0.0766
1087     CYX-CB -0.0790
1088     CYX-HB 0.0910
1089     CYX-SG -0.1081
1090     PRO-N -0.2548
1091     PRO-CA -0.0266
1092     PRO-C 0.5896
1093     PRO-O -0.5748
1094     PRO-HA 0.0641
1095     PRO-CB -0.0070
1096     PRO-HB 0.0253
1097     PRO-CG 0.0189
1098     PRO-HG 0.0213
1099     PRO-CD 0.0192
1100     PRO-HD 0.0391
1101     PHE-N -0.4157
1102     PHE-CA -0.0024
1103     PHE-C 0.5973
1104     PHE-HN 0.2719
1105     PHE-O -0.5679
1106     PHE-HA 0.0978
1107     PHE-CB -0.0343
1108     PHE-HB 0.0295
1109     PHE-CG 0.0118
1110     PHE-CD -0.1256
1111     PHE-HD 0.1330
1112     PHE-CE -0.1704
1113     PHE-HE 0.1430
1114     PHE-CZ -0.1072
1115     PHE-HZ 0.1297
1116     TYR-N -0.4157
1117     TYR-CA -0.0014
1118     TYR-C 0.5973
1119     TYR-HN 0.2719
1120     TYR-O -0.5679
1121     TYR-HA 0.0876
1122     TYR-CB -0.0152
1123     TYR-HB 0.0295
1124     TYR-CG -0.0011
1125     TYR-CD -0.1906
1126     TYR-HD 0.1699
1127     TYR-CE -0.2341
1128     TYR-HE 0.1656
1129     TYR-CZ 0.3226
1130     TYR-OH -0.5579
1131 cli2 3444 TYR-HO 0.3992
1132 gezelter 3425 TRP-N -0.4157
1133     TRP-CA -0.0275
1134     TRP-C 0.5973
1135     TRP-HN 0.2719
1136     TRP-O -0.5679
1137     TRP-HA 0.1123
1138     TRP-CB -0.0050
1139     TRP-HB 0.0339
1140     TRP-CG -0.1415
1141     TRP-CD1 -0.1638
1142     TRP-HD1 0.2062
1143     TRP-CD2 0.1243
1144     TRP-NE1 -0.3418
1145     TRP-HE1 0.3412
1146     TRP-CE2 0.1380
1147     TRP-CE3 -0.2387
1148     TRP-HE3 0.1700
1149     TRP-CZ2 -0.2601
1150     TRP-HZ2 0.1572
1151     TRP-CZ3 -0.1972
1152     TRP-HZ3 0.1447
1153     TRP-CH2 -0.1134
1154     TRP-HH2 0.1417
1155     HIS-N -0.3479
1156     HIS-CA -0.1354
1157     HIS-C 0.7341
1158     HIS-HN 0.2747
1159     HIS-O -0.5894
1160     HIS-HA 0.1212
1161     HIS-CB -0.0414
1162     HIS-HB 0.0810
1163     HIS-CG -0.0012
1164     HIS-ND1 -0.1513
1165     HIS-HD1 0.3866
1166     HIS-CD2 -0.1141
1167     HIS-HD2 0.2317
1168     HIS-CE1 -0.0170
1169     HIS-HE1 0.2681
1170     HIS-NE2 -0.1718
1171     HIS-HE2 0.3911
1172     HID-N -0.4157
1173     HID-CA 0.0188
1174     HID-C 0.5973
1175     HID-HN 0.2719
1176     HID-O -0.5679
1177     HID-HA 0.0881
1178     HID-CB -0.0462
1179     HID-HB 0.0402
1180     HID-CG -0.0266
1181     HID-ND1 -0.3811
1182     HID-HD1 0.3649
1183     HID-CD2 0.1292
1184     HID-HD2 0.1147
1185     HID-CE1 0.2057
1186     HID-HE1 0.1392
1187     HID-NE2 -0.5727
1188     HIE-N -0.4157
1189     HIE-CA -0.0581
1190     HIE-C 0.5973
1191     HIE-HN 0.2719
1192     HIE-O -0.5679
1193     HIE-HA 0.1360
1194     HIE-CB -0.0074
1195     HIE-HB 0.0367
1196     HIE-CG 0.1868
1197     HIE-ND1 -0.5432
1198     HIE-CD2 -0.2207
1199     HIE-HD2 0.1862
1200     HIE-CE1 0.1635
1201     HIE-HE1 0.1435
1202     HIE-NE2 -0.2795
1203     HIE-HE2 0.3339
1204     ASP-N -0.5163
1205     ASP-CA 0.0381
1206     ASP-C 0.5366
1207     ASP-HN 0.2936
1208     ASP-O -0.5819
1209     ASP-HA 0.0880
1210     ASP-CB -0.0303
1211     ASP-HB -0.0122
1212     ASP-CG 0.7994
1213     ASP-OD -0.8014
1214     ASN-N -0.4157
1215     ASN-CA 0.0143
1216     ASN-C 0.5973
1217     ASN-HN 0.2719
1218     ASN-O -0.5679
1219     ASN-HA 0.1048
1220     ASN-CB -0.2041
1221     ASN-HB 0.0797
1222     ASN-CG 0.7130
1223     ASN-OD1 -0.5931
1224     ASN-ND2 -0.9191
1225     ASN-HD2 0.4196
1226     GLU-N -0.5163
1227     GLU-CA 0.0397
1228     GLU-C 0.5366
1229     GLU-HN 0.2936
1230     GLU-O -0.5819
1231     GLU-HA 0.1105
1232     GLU-CB 0.0560
1233     GLU-HB -0.0173
1234     GLU-CG 0.0136
1235     GLU-HG -0.0425
1236     GLU-CD 0.8054
1237     GLU-OE -0.8188
1238     GLN-N -0.4157
1239     GLN-CA -0.0031
1240     GLN-C 0.5973
1241     GLN-HN 0.2719
1242     GLN-O -0.5679
1243     GLN-HA 0.0850
1244     GLN-CB -0.0036
1245     GLN-HB 0.0171
1246     GLN-CG -0.0645
1247     GLN-HG 0.0352
1248     GLN-CD 0.6951
1249     GLN-OE1 -0.6086
1250     GLN-NE2 -0.9407
1251     GLN-HE2 0.4251
1252     MET-N -0.4157
1253     MET-CA -0.0237
1254     MET-C 0.5973
1255     MET-HN 0.2719
1256     MET-O -0.5679
1257     MET-HA 0.0880
1258     MET-CB 0.0342
1259     MET-HB 0.0241
1260     MET-CG 0.0018
1261     MET-HG 0.0440
1262     MET-SD -0.2737
1263     MET-CE -0.0536
1264     MET-HE 0.0684
1265     LYS-N -0.3479
1266     LYS-CA -0.2400
1267     LYS-C 0.7341
1268     LYS-HN 0.2747
1269     LYS-O -0.5894
1270     LYS-HA 0.1426
1271     LYS-CB -0.0094
1272     LYS-HB 0.0362
1273     LYS-CG 0.0187
1274     LYS-HG 0.0103
1275     LYS-CD -0.0479
1276     LYS-HD 0.0621
1277     LYS-CE -0.0143
1278     LYS-HE 0.1135
1279     LYS-NZ -0.3854
1280     LYS-HZ 0.3400
1281     ARG-N -0.3479
1282     ARG-CA -0.2637
1283     ARG-C 0.7341
1284     ARG-HN 0.2747
1285     ARG-O -0.5894
1286     ARG-HA 0.1560
1287     ARG-CB -0.0007
1288     ARG-HB 0.0327
1289     ARG-CG 0.0390
1290     ARG-HG 0.0285
1291     ARG-CD 0.0486
1292     ARG-HD 0.0687
1293     ARG-NE -0.5295
1294     ARG-HE 0.3456
1295     ARG-CZ 0.8076
1296     ARG-NH -0.8627
1297     ARG-HH 0.4478
1298     ORN-N -0.3479
1299     ORN-CA -0.2400
1300     ORN-C 0.7341
1301     ORN-HN 0.2747
1302     ORN-O -0.5894
1303     ORN-HA 0.1426
1304     ORN-CB 0.0099
1305     ORN-HB 0.0362
1306     ORN-CG -0.0279
1307     ORN-HG 0.0621
1308     ORN-CD -0.0143
1309     ORN-HD 0.1135
1310     ORN-NE -0.3854
1311     ORN-HE 0.3400
1312     MAA-N -0.4157
1313     MAA-CA 0.1032
1314     MAA-C 0.5973
1315     MAA-HN 0.2719
1316     MAA-O -0.5679
1317     MAA-CB -0.2503
1318     MAA-HB 0.0853
1319     PCA-N -0.4157
1320     PCA-CA -0.0371
1321     PCA-C 0.5973
1322     PCA-HN 0.2719
1323     PCA-O -0.5679
1324     PCA-HA 0.0850
1325     PCA-CB -0.0036
1326     PCA-HB 0.0171
1327     PCA-CG -0.0645
1328     PCA-HG 0.0352
1329     PCA-CD 0.6000
1330     PCA-OE -0.5700
1331     FOR-C 0.5500
1332     FOR-H 0.0000
1333     FOR-O -0.5500
1334     ACE-CA -0.3662
1335     ACE-HA 0.1123
1336     ACE-C 0.5972
1337     ACE-O -0.5679
1338 gezelter 3433 C-Term-N -0.8400
1339     C-Term-H 0.4200
1340     N-MeAmide-N -0.4157
1341     N-MeAmide-H 0.2719
1342     N-MeAmide-C -0.1490
1343     N-MeAmide-H1 0.0976
1344 gezelter 3425 NGLY-N 0.2943
1345     NGLY-CA -0.0100
1346     NGLY-C 0.6163
1347     NGLY-HN 0.1642
1348     NGLY-O -0.5722
1349     NGLY-HA 0.0895
1350     NALA-N 0.1414
1351     NALA-CA 0.1281
1352     NALA-C 0.6163
1353     NALA-HN 0.1997
1354     NALA-O -0.5722
1355     NALA-HA 0.0889
1356     NVAL-N 0.0577
1357     NVAL-CA 0.0023
1358     NVAL-C 0.6163
1359     NVAL-HN 0.2272
1360     NVAL-O -0.5722
1361     NVAL-HA 0.1093
1362     NLEU-N 0.1010
1363     NLEU-CA 0.0343
1364     NLEU-C 0.6123
1365     NLEU-HN 0.2148
1366     NLEU-O -0.5713
1367     NLEU-HA 0.1053
1368     NILE-N 0.0311
1369     NILE-CA 0.0389
1370     NILE-C 0.6123
1371     NILE-HN 0.2329
1372     NILE-O -0.5713
1373     NILE-HA 0.1031
1374     NSER-N 0.1849
1375     NSER-CA 0.0684
1376     NSER-C 0.6163
1377     NSER-HN 0.1898
1378     NSER-O -0.5722
1379     NSER-HA 0.0782
1380     NTHR-N 0.1812
1381     NTHR-CA 0.0332
1382     NTHR-C 0.6163
1383     NTHR-HN 0.1934
1384     NTHR-O -0.5722
1385     NTHR-HA 0.1087
1386     NCYS-N 0.1325
1387     NCYS-CA 0.0978
1388     NCYS-C 0.6123
1389     NCYS-HN 0.2023
1390     NCYS-O -0.5713
1391     NCYS-HA 0.1411
1392     NCYX-N 0.2096
1393     NCYX-CA 0.1138
1394     NCYX-C 0.6163
1395     NCYX-HN 0.1815
1396     NCYX-O -0.5713
1397     NCYX-HA 0.0922
1398     NPRO-N -0.2020
1399     NPRO-CA 0.1589
1400     NPRO-C 0.5260
1401     NPRO-HN 0.3120
1402     NPRO-O -0.5000
1403     NPRO-HA 0.1000
1404     NPRO-CD -0.0120
1405     NPRO-HD 0.1000
1406     NPHE-N 0.1737
1407     NPHE-CA 0.0859
1408     NPHE-C 0.6123
1409     NPHE-HN 0.1921
1410     NPHE-O -0.5713
1411     NPHE-HA 0.1041
1412     NTYR-N 0.1940
1413     NTYR-CA 0.0766
1414     NTYR-C 0.6123
1415     NTYR-HN 0.1873
1416     NTYR-O -0.5713
1417     NTYR-HA 0.0983
1418     NTRP-N 0.1913
1419     NTRP-CA 0.0555
1420     NTRP-C 0.6123
1421     NTRP-HN 0.1888
1422     NTRP-O -0.5713
1423     NTRP-HA 0.1162
1424     NHIS-N 0.2560
1425     NHIS-CA 0.0653
1426     NHIS-C 0.7214
1427     NHIS-HN 0.1704
1428     NHIS-O -0.6013
1429     NHIS-HA 0.1047
1430     NHID-N 0.1542
1431     NHID-CA 0.1126
1432     NHID-C 0.6123
1433     NHID-HN 0.1963
1434     NHID-O -0.5713
1435     NHID-HA 0.0958
1436     NHIE-N 0.1472
1437     NHIE-CA 0.0325
1438     NHIE-C 0.6123
1439     NHIE-HN 0.2016
1440     NHIE-O -0.5713
1441     NHIE-HA 0.1380
1442     NASP-N 0.0782
1443     NASP-CA 0.0326
1444     NASP-C 0.5621
1445     NASP-HN 0.2200
1446     NASP-O -0.5889
1447     NASP-HA 0.1141
1448     NASN-N 0.1801
1449     NASN-CA 0.0811
1450     NASN-C 0.6163
1451     NASN-HN 0.1921
1452     NASN-O -0.5722
1453     NASN-HA 0.1231
1454     NGLU-N 0.0017
1455     NGLU-CA 0.0698
1456     NGLU-C 0.5621
1457     NGLU-HN 0.2391
1458     NGLU-O -0.5889
1459     NGLU-HA 0.1202
1460 cli2 3444 NGLN-N 0.1493
1461     NGLN-CA 0.0769
1462     NGLN-C 0.6123
1463     NGLN-HN 0.1996
1464     NGLN-O -0.5713
1465     NGLN-HA 0.1015
1466 gezelter 3425 NMET-N 0.1592
1467     NMET-CA 0.0429
1468     NMET-C 0.6123
1469     NMET-HN 0.1984
1470     NMET-O -0.5713
1471     NMET-HA 0.1116
1472     NLYS-N 0.0966
1473     NLYS-CA -0.0101
1474     NLYS-C 0.7214
1475     NLYS-HN 0.2165
1476     NLYS-O -0.6013
1477     NLYS-HA 0.1180
1478     NARG-N 0.1305
1479     NARG-CA -0.0359
1480     NARG-C 0.7214
1481     NARG-HN 0.2083
1482     NARG-O -0.6013
1483     NARG-HA 0.1242
1484     NORN-N 0.0966
1485     NORN-CA -0.0101
1486     NORN-C 0.7214
1487     NORN-HN 0.2165
1488     NORN-O -0.6013
1489     NORN-HA 0.1180
1490     NAIB-N 0.1000
1491     NAIB-CA 0.2447
1492     NAIB-C 0.6163
1493     NAIB-HN 0.2000
1494     NAIB-O -0.5722
1495     CGLY-N -0.3821
1496     CGLY-CA -0.2493
1497     CGLY-C 0.7231
1498     CGLY-HN 0.2681
1499     CGLY-OXT -0.7855
1500     CGLY-HA 0.1056
1501     CALA-N -0.3821
1502     CALA-CA -0.1532
1503     CALA-C 0.7731
1504     CALA-HN 0.2681
1505     CALA-OXT -0.8055
1506     CALA-HA 0.1067
1507     CVAL-N -0.3821
1508     CVAL-CA -0.3352
1509     CVAL-C 0.8350
1510     CVAL-HN 0.2681
1511     CVAL-OXT -0.8173
1512     CVAL-HA 0.1438
1513     CLEU-N -0.3821
1514     CLEU-CA -0.2874
1515     CLEU-C 0.8326
1516     CLEU-HN 0.2681
1517     CLEU-OXT -0.8199
1518     CLEU-HA 0.1346
1519     CILE-N -0.3821
1520     CILE-CA -0.3070
1521     CILE-C 0.8343
1522     CILE-HN 0.2681
1523     CILE-OXT -0.8190
1524     CILE-HA 0.1375
1525     CSER-N -0.3821
1526     CSER-CA -0.2563
1527     CSER-C 0.8113
1528     CSER-HN 0.2681
1529     CSER-OXT -0.8132
1530     CSER-HA 0.1304
1531     CTHR-N -0.3821
1532     CTHR-CA -0.2315
1533     CTHR-C 0.7810
1534     CTHR-HN 0.2681
1535     CTHR-OXT -0.8044
1536     CTHR-HA 0.1207
1537     CCYS-N -0.3821
1538     CCYS-CA -0.1598
1539     CCYS-C 0.7497
1540     CCYS-HN 0.2681
1541     CCYS-OXT -0.7981
1542     CCYS-HA 0.1396
1543     CCYX-N -0.3821
1544     CCYX-CA -0.1283
1545     CCYX-C 0.7618
1546     CCYX-HN 0.2681
1547     CCYX-OXT -0.8041
1548     CCYX-HA 0.0938
1549     CPRO-N -0.2802
1550     CPRO-CA -0.1236
1551     CPRO-C 0.6631
1552     CPRO-OXT -0.7697
1553     CPRO-HA 0.0776
1554     CPHE-N -0.3821
1555     CPHE-CA -0.1756
1556     CPHE-C 0.7660
1557     CPHE-HN 0.2681
1558     CPHE-OXT -0.8026
1559     CPHE-HA 0.1098
1560     CTYR-N -0.3821
1561     CTYR-CA -0.1911
1562     CTYR-C 0.7817
1563     CTYR-HN 0.2681
1564     CTYR-OXT -0.8070
1565     CTYR-HA 0.1092
1566     CTRP-N -0.3821
1567     CTRP-CA -0.2064
1568     CTRP-C 0.7658
1569     CTRP-HN 0.2681
1570     CTRP-OXT -0.8011
1571     CTRP-HA 0.1272
1572     CHIS-N -0.3481
1573     CHIS-CA -0.1503
1574     CHIS-C 0.8032
1575     CHIS-HN 0.2764
1576     CHIS-OXT -0.8177
1577     CHIS-HA 0.1115
1578     CHID-N -0.3821
1579     CHID-CA -0.1618
1580     CHID-C 0.7615
1581     CHID-HN 0.2681
1582     CHID-OXT -0.8016
1583     CHID-HA 0.1100
1584     CHIE-N -0.3821
1585     CHIE-CA -0.2661
1586     CHIE-C 0.7916
1587     CHIE-HN 0.2681
1588     CHIE-OXT -0.8065
1589     CHIE-HA 0.1650
1590     CASP-N -0.5192
1591     CASP-CA -0.1810
1592     CASP-C 0.7256
1593     CASP-HN 0.3055
1594     CASP-OXT -0.7887
1595     CASP-HA 0.1046
1596     CASN-N -0.3821
1597     CASN-CA -0.1927
1598     CASN-C 0.8050
1599     CASN-HN 0.2681
1600     CASN-OXT -0.8147
1601     CASN-HA 0.1358
1602     CGLU-N -0.5192
1603     CGLU-CA -0.2000
1604     CGLU-C 0.7420
1605     CGLU-HN 0.3055
1606     CGLU-OXT -0.7930
1607     CGLU-HA 0.1399
1608     CGLN-N -0.3821
1609     CGLN-CA -0.2108
1610     CGLN-C 0.7775
1611     CGLN-HN 0.2681
1612     CGLN-OXT -0.8042
1613     CGLN-HA 0.1232
1614     CMET-N -0.3821
1615     CMET-CA -0.2441
1616     CMET-C 0.8013
1617     CMET-HN 0.2681
1618     CMET-OXT -0.8105
1619     CMET-HA 0.1277
1620     CLYS-N -0.3481
1621     CLYS-CA -0.2964
1622     CLYS-C 0.8488
1623     CLYS-HN 0.2764
1624     CLYS-OXT -0.8252
1625     CLYS-HA 0.1438
1626     CARG-N -0.3481
1627     CARG-CA -0.3117
1628     CARG-C 0.8557
1629     CARG-HN 0.2764
1630     CARG-OXT -0.8266
1631     CARG-HA 0.1447
1632     CORN-N -0.3481
1633     CORN-CA -0.2964
1634     CORN-C 0.8488
1635     CORN-HN 0.2764
1636     CORN-OXT -0.8252
1637     CORN-HA 0.1438
1638     CAIB-N -0.3821
1639     CAIB-CA -0.0572
1640     CAIB-C 0.8000
1641     CAIB-HN 0.2681
1642     CAIB-OXT -0.8200
1643     RA-O5' -0.4989
1644     RA-C5' 0.0558
1645     RA-H5'1 0.0679
1646     RA-H5'2 0.0679
1647     RA-C4' 0.1065
1648     RA-H4' 0.1174
1649     RA-O4' -0.3548
1650     RA-C1' 0.0394
1651     RA-H1' 0.2007
1652     RA-C3' 0.2022
1653     RA-H3' 0.0615
1654     RA-C2' 0.0670
1655     RA-H2'1 0.0972
1656     RA-O2' -0.6139
1657     RA-HO'2 0.4186
1658     RA-O3' -0.5246
1659     RA-N9 -0.0251
1660     RA-C4 0.3053
1661     RA-C5 0.0515
1662     RA-N7 -0.6073
1663     RA-C8 0.2006
1664     RA-N3 -0.6997
1665     RA-C2 0.5875
1666     RA-N1 -0.7615
1667     RA-C6 0.7009
1668     RA-H2 0.0473
1669     RA-N6 -0.9019
1670     RA-H61 0.4115
1671     RA-H62 0.4115
1672     RA-H8 0.1553
1673     RG-O5' -0.4989
1674     RG-C5' 0.0558
1675     RG-H5'1 0.0679
1676     RG-H5'2 0.0679
1677     RG-C4' 0.1065
1678     RG-H4' 0.1174
1679     RG-O4' -0.3548
1680     RG-C1' 0.0191
1681     RG-H1' 0.2006
1682     RG-C3' 0.2022
1683     RG-H3' 0.0615
1684     RG-C2' 0.0670
1685     RG-H2'1 0.0972
1686     RG-O2' -0.6139
1687     RG-HO'2 0.4186
1688     RG-O3' -0.5246
1689     RG-N9 0.0492
1690     RG-C4 0.1222
1691     RG-C5 0.1744
1692     RG-N7 -0.5709
1693     RG-C8 0.1374
1694     RG-N3 -0.6323
1695     RG-C2 0.7657
1696     RG-N1 -0.4787
1697     RG-C6 0.4770
1698     RG-H1 0.3424
1699     RG-N2 -0.9672
1700     RG-H21 0.4364
1701     RG-H22 0.4364
1702     RG-O6 -0.5597
1703     RG-H8 0.1640
1704     RC-O5' -0.4989
1705     RC-C5' 0.0558
1706     RC-H5'1 0.0679
1707     RC-H5'2 0.0679
1708     RC-C4' 0.1065
1709     RC-H4' 0.1174
1710     RC-O4' -0.3548
1711     RC-C1' 0.0066
1712     RC-H1' 0.2029
1713     RC-C3' 0.2022
1714     RC-H3' 0.0615
1715     RC-C2' 0.0670
1716     RC-H2'1 0.0972
1717     RC-O2' -0.6139
1718     RC-HO'2 0.4186
1719     RC-O3' -0.5246
1720     RC-N1 -0.0484
1721     RC-C2 0.7538
1722     RC-N3 -0.7584
1723     RC-C4 0.8185
1724     RC-C5 -0.5215
1725     RC-C6 0.0053
1726     RC-O2 -0.6252
1727     RC-N4 -0.9530
1728     RC-H41 0.4234
1729     RC-H42 0.4234
1730     RC-H5 0.1928
1731     RC-H6 0.1958
1732     RU-O5' -0.4989
1733     RU-C5' 0.0558
1734     RU-H5'1 0.0679
1735     RU-H5'2 0.0679
1736     RU-C4' 0.1065
1737     RU-H4' 0.1174
1738     RU-O4' -0.3548
1739     RU-C1' 0.0674
1740     RU-H1' 0.1824
1741     RU-C3' 0.2022
1742     RU-H3' 0.0615
1743     RU-C2' 0.0670
1744     RU-H2'1 0.0972
1745     RU-O2' -0.6139
1746     RU-HO'2 0.4186
1747     RU-O3' -0.5246
1748     RU-N1 0.0418
1749     RU-C2 0.4687
1750     RU-N3 -0.3549
1751     RU-C4 0.5952
1752     RU-C5 -0.3635
1753     RU-C6 -0.1126
1754     RU-O2 -0.5477
1755     RU-H3 0.3154
1756     RU-O4 -0.5761
1757     RU-H5 0.1811
1758     RU-H6 0.2188
1759     DA-O5' -0.4954
1760     DA-C5' -0.0069
1761     DA-H5'1 0.0754
1762     DA-H5'2 0.0754
1763     DA-C4' 0.1629
1764     DA-H4' 0.1176
1765     DA-O4' -0.3691
1766     DA-C1' 0.0431
1767     DA-H1' 0.1838
1768     DA-C3' 0.0713
1769     DA-H3' 0.0985
1770     DA-C2' -0.0854
1771     DA-H2'1 0.0718
1772     DA-H2'2 0.0718
1773     DA-O3' -0.5232
1774     DA-N9 -0.0268
1775     DA-C4 0.3800
1776     DA-C5 0.0725
1777     DA-N7 -0.6175
1778     DA-C8 0.1607
1779     DA-N3 -0.7417
1780     DA-C2 0.5716
1781     DA-N1 -0.7624
1782     DA-C6 0.6897
1783     DA-H2 0.0598
1784     DA-N6 -0.9123
1785     DA-H61 0.4167
1786     DA-H62 0.4167
1787     DA-H8 0.1877
1788     DG-O5' -0.4954
1789     DG-C5' -0.0069
1790     DG-H5'1 0.0754
1791     DG-H5'2 0.0754
1792     DG-C4' 0.1629
1793     DG-H4' 0.1176
1794     DG-O4' -0.3691
1795     DG-C1' 0.0358
1796     DG-H1' 0.1746
1797     DG-C3' 0.0713
1798     DG-H3' 0.0985
1799     DG-C2' -0.0854
1800     DG-H2'1 0.0718
1801     DG-H2'2 0.0718
1802     DG-O3' -0.5232
1803     DG-N9 0.0577
1804     DG-C4 0.1814
1805     DG-C5 0.1991
1806     DG-N7 -0.5725
1807     DG-C8 0.0736
1808     DG-N3 -0.6636
1809     DG-C2 0.7432
1810     DG-N1 -0.5053
1811     DG-C6 0.4918
1812     DG-H1 0.3520
1813     DG-N2 -0.9230
1814     DG-H21 0.4235
1815     DG-H22 0.4235
1816     DG-O6 -0.5699
1817     DG-H8 0.1997
1818     DC-O5' -0.4954
1819     DC-C5' -0.0069
1820     DC-H5'1 0.0754
1821     DC-H5'2 0.0754
1822     DC-C4' 0.1629
1823     DC-H4' 0.1176
1824     DC-O4' -0.3691
1825     DC-C1' -0.0116
1826     DC-H1' 0.1963
1827     DC-C3' 0.0713
1828     DC-H3' 0.0985
1829     DC-C2' -0.0854
1830     DC-H2'1 0.0718
1831     DC-H2'2 0.0718
1832     DC-O3' -0.5232
1833     DC-N1 -0.0339
1834     DC-C2 0.7959
1835     DC-N3 -0.7748
1836     DC-C4 0.8439
1837     DC-C5 -0.5222
1838     DC-C6 -0.0183
1839     DC-O2 -0.6548
1840     DC-N4 -0.9773
1841     DC-H41 0.4314
1842     DC-H42 0.4314
1843     DC-H5 0.1863
1844     DC-H6 0.2293
1845     DT-O5' -0.4954
1846     DT-C5' -0.0069
1847     DT-H5'1 0.0754
1848     DT-H5'2 0.0754
1849     DT-C4' 0.1629
1850     DT-H4' 0.1176
1851     DT-O4' -0.3691
1852     DT-C1' 0.0680
1853     DT-H1' 0.1804
1854     DT-C3' 0.0713
1855     DT-H3' 0.0985
1856     DT-C2' -0.0854
1857     DT-H2'1 0.0718
1858     DT-H2'2 0.0718
1859     DT-O3' -0.5232
1860     DT-N1 -0.0239
1861     DT-C2 0.5677
1862     DT-N3 -0.4340
1863     DT-C4 0.5194
1864     DT-C5 0.0025
1865     DT-C6 -0.2209
1866     DT-O2 -0.5881
1867     DT-H3 0.3420
1868     DT-O4 -0.5563
1869     DT-C7 -0.2269
1870     DT-H7 0.0770
1871     DT-H6 0.2607
1872 gezelter 3433 R-Phosphodiester-P 1.1662
1873     R-Phosphodiester-O -0.7760
1874 gezelter 3425 R5H-O5' -0.6223
1875     R5H-H5T 0.4295
1876     R5P-O5' -0.6328
1877     R5P-P 0.9000
1878     R5P-OP -0.8200
1879     R3H-O3' -0.6541
1880     R3H-H3T 0.4376
1881     R3P-O3' -0.6565
1882     R3P-P 0.9000
1883     R3P-OP -0.8200
1884 gezelter 3433 D-Phosphodiester-P 1.1659
1885     D-Phosphodiester-O -0.7761
1886 gezelter 3425 D5H-O5' -0.6318
1887     D5H-H5T 0.4422
1888     D5P-O5' -0.6296
1889     D5P-P 0.9000
1890     D5P-OP -0.8200
1891     D3H-O3' -0.6549
1892     D3H-H3T 0.4396
1893     D3P-O3' -0.6553
1894     D3P-P 0.9000
1895     D3P-OP -0.8200
1896 gezelter 3433 TIP3P-O -0.834
1897     TIP3P-H 0.417
1898 gezelter 3523 O_TIP3P -0.834
1899     O_SPCE -0.8476
1900     O_SPC -0.82
1901     H_TIP3P 0.417
1902     H_TIP4P 0.520
1903     H_TIP4P-Ew 0.52422
1904     H_TIP5P 0.241
1905     H_SPCE 0.4238
1906     H_SPC 0.42
1907     EP_TIP4P -1.040
1908     EP_TIP4P-Ew -1.04844
1909     EP_TIP5P -0.241
1910 gezelter 3425 Li+ 1.000
1911     Na+ 1.000
1912     K+ 1.000
1913     Rb+ 1.000
1914     Cs+ 1.000
1915     Mg+2 2.000
1916     Ca+2 2.000
1917     Zn+2 2.000
1918     Cl- -1.000
1919     end ChargeAtomTypes
1920    
1921    
1922    
1923     begin LennardJonesAtomTypes
1924     //name epsilon sigma
1925     CT 0.109400 3.399670
1926     C 0.086000 3.399670
1927     CA 0.086000 3.399670
1928     CM 0.086000 3.399670
1929     CC 0.086000 3.399670
1930     CV 0.086000 3.399670
1931     CW 0.086000 3.399670
1932     CR 0.086000 3.399670
1933     CB 0.086000 3.399670
1934     C* 0.086000 3.399670
1935     CN 0.086000 3.399670
1936     CK 0.086000 3.399670
1937     CQ 0.086000 3.399670
1938     N 0.170000 3.249999
1939     NA 0.170000 3.249999
1940     NB 0.170000 3.249999
1941     NC 0.170000 3.249999
1942     N* 0.170000 3.249999
1943     N2 0.170000 3.249999
1944     N3 0.170000 3.340870
1945     OW 0.152000 3.150752
1946 gezelter 3523 O_TIP3P 0.1521 3.15061
1947     O_TIP4P 0.1550 3.15365
1948     O_TIP4P-Ew 0.16275 3.16435
1949     O_TIP5P 0.16 3.12
1950     O_TIP5P-E 0.178 3.097
1951     O_SPCE 0.15532 3.16549
1952     O_SPC 0.15532 3.16549
1953 gezelter 3425 OH 0.210400 3.066473
1954     OS 0.170000 3.000012
1955     O 0.210000 2.959922
1956     O2 0.210000 2.959922
1957     S 0.250000 3.563595
1958     SH 0.250000 3.563595
1959     P 0.200000 3.741775
1960     H 0.015700 1.069078
1961     HW 0.000000 0.000178
1962     HO 0.000000 0.000178
1963     HS 0.015700 1.069078
1964     HA 0.015000 2.599642
1965     HC 0.015700 2.649533
1966     H1 0.015700 2.471353
1967     H2 0.015700 2.293173
1968     H3 0.015700 2.114994
1969     HP 0.015700 1.959977
1970     H4 0.015000 2.510553
1971     H5 0.015000 2.421463
1972     Li+ 0.018300 2.025904
1973     Na+ 0.002770 3.328398
1974     K+ 0.000328 4.736018
1975     Rb+ 0.000170 5.266993
1976     Cs+ 0.000081 6.049202
1977 gezelter 3433 Mg+2 0.894700 1.412253
1978     Ca+2 0.459789 3.052397
1979     Zn+2 0.012500 1.959977
1980 gezelter 3425 Cl- 0.100000 4.401040
1981     end LennardJonesAtomTypes
1982    
1983    
1984     begin BondTypes
1985     //Atom1 Atom2 Harmonic b0 kb (kcal/mol)
1986     CT CT Harmonic 1.526000 310.000000
1987     CT C Harmonic 1.522000 317.000000
1988     CT CA Harmonic 1.510000 317.000000
1989     CT CM Harmonic 1.510000 317.000000
1990     CT CC Harmonic 1.504000 317.000000
1991     CT C* Harmonic 1.495000 317.000000
1992     CT N Harmonic 1.449000 337.000000
1993     CT N* Harmonic 1.475000 337.000000
1994     CT N2 Harmonic 1.463000 337.000000
1995     CT N3 Harmonic 1.471000 367.000000
1996     CT OH Harmonic 1.410000 320.000000
1997     CT OS Harmonic 1.410000 320.000000
1998     CT S Harmonic 1.810000 227.000000
1999     CT SH Harmonic 1.810000 237.000000
2000     CT HC Harmonic 1.090000 340.000000
2001     CT H1 Harmonic 1.090000 340.000000
2002     CT H2 Harmonic 1.090000 340.000000
2003     CT H3 Harmonic 1.090000 340.000000
2004     CT HP Harmonic 1.090000 340.000000
2005     C CA Harmonic 1.409000 469.000000
2006     C CM Harmonic 1.444000 410.000000
2007     C CB Harmonic 1.419000 447.000000
2008     C N Harmonic 1.335000 490.000000
2009     C NA Harmonic 1.388000 418.000000
2010     C NC Harmonic 1.358000 457.000000
2011     C N* Harmonic 1.383000 424.000000
2012     C O Harmonic 1.229000 570.000000
2013     C O2 Harmonic 1.250000 656.000000
2014     CA CA Harmonic 1.400000 469.000000
2015     CA CM Harmonic 1.433000 427.000000
2016     CA CB Harmonic 1.404000 469.000000
2017     CA CN Harmonic 1.400000 469.000000
2018     CA NA Harmonic 1.381000 427.000000
2019     CA NC Harmonic 1.339000 483.000000
2020     CA N2 Harmonic 1.340000 481.000000
2021     CA OH Harmonic 1.364000 450.000000
2022     CA HA Harmonic 1.080000 367.000000
2023     CA H4 Harmonic 1.080000 367.000000
2024     CM CM Harmonic 1.350000 549.000000
2025     CM N* Harmonic 1.365000 448.000000
2026     CM HA Harmonic 1.080000 367.000000
2027     CM H4 Harmonic 1.080000 367.000000
2028     CM H5 Harmonic 1.080000 367.000000
2029     CC CV Harmonic 1.375000 512.000000
2030     CC CW Harmonic 1.371000 518.000000
2031     CC NA Harmonic 1.385000 422.000000
2032     CC NB Harmonic 1.394000 410.000000
2033     CV NB Harmonic 1.394000 410.000000
2034     CV H4 Harmonic 1.080000 367.000000
2035     CW C* Harmonic 1.352000 546.000000
2036     CW NA Harmonic 1.381000 427.000000
2037     CW H4 Harmonic 1.080000 367.000000
2038     CR NA Harmonic 1.343000 477.000000
2039     CR NB Harmonic 1.335000 488.000000
2040     CR H5 Harmonic 1.080000 367.000000
2041     CB CB Harmonic 1.370000 520.000000
2042     CB C* Harmonic 1.459000 388.000000
2043     CB CN Harmonic 1.419000 447.000000
2044     CB NB Harmonic 1.391000 414.000000
2045     CB NC Harmonic 1.354000 461.000000
2046     CB N* Harmonic 1.374000 436.000000
2047     C* HC Harmonic 1.080000 367.000000
2048     CN NA Harmonic 1.380000 428.000000
2049     CK NB Harmonic 1.304000 529.000000
2050     CK N* Harmonic 1.371000 440.000000
2051     CK H5 Harmonic 1.080000 367.000000
2052     CQ NC Harmonic 1.324000 502.000000
2053     CQ H5 Harmonic 1.080000 367.000000
2054     N H Harmonic 1.010000 434.000000
2055     NA H Harmonic 1.010000 434.000000
2056     N* H Harmonic 1.010000 434.000000
2057     N2 H Harmonic 1.010000 434.000000
2058     N3 H Harmonic 1.010000 434.000000
2059     OW HW Harmonic 0.957200 553.000000
2060     OH P Harmonic 1.610000 230.000000
2061     OH HO Harmonic 0.960000 553.000000
2062     OS P Harmonic 1.610000 230.000000
2063     OS HO Harmonic 0.960000 553.000000
2064     O2 P Harmonic 1.480000 525.000000
2065     S S Harmonic 2.038000 166.000000
2066     SH HS Harmonic 1.336000 274.000000
2067     HW HW Harmonic 1.513600 553.000000
2068 gezelter 3433 end BondTypes
2069 gezelter 3425
2070    
2071     begin BendTypes
2072     //Atom1 Atom2 Atom3 Harmonic Theta Ktheta
2073     CT CT CT Harmonic 109.500000 80.000000
2074     CT CT C Harmonic 111.100000 126.000000
2075     CT CT CA Harmonic 114.000000 126.000000
2076     CT CT CC Harmonic 113.100000 126.000000
2077     CT CT C* Harmonic 115.600000 126.000000
2078     CT CT N Harmonic 109.700000 160.000000
2079     CT CT N* Harmonic 109.500000 100.000000
2080     CT CT N2 Harmonic 111.200000 160.000000
2081     CT CT N3 Harmonic 111.200000 160.000000
2082     CT CT OH Harmonic 109.500000 100.000000
2083     CT CT OS Harmonic 109.500000 100.000000
2084     CT CT S Harmonic 114.700000 100.000000
2085     CT CT SH Harmonic 108.600000 100.000000
2086     CT CT HC Harmonic 109.500000 100.000000
2087     CT CT H1 Harmonic 109.500000 100.000000
2088     CT CT H2 Harmonic 109.500000 100.000000
2089     CT CT HP Harmonic 109.500000 100.000000
2090     C CT N Harmonic 110.100000 126.000000
2091     C CT N3 Harmonic 111.200000 160.000000
2092     C CT HC Harmonic 109.500000 100.000000
2093     C CT H1 Harmonic 109.500000 100.000000
2094     C CT HP Harmonic 109.500000 100.000000
2095     CA CT HC Harmonic 109.500000 100.000000
2096     CM CT HC Harmonic 109.500000 100.000000
2097     CC CT HC Harmonic 109.500000 100.000000
2098     C* CT HC Harmonic 109.500000 100.000000
2099     N CT H1 Harmonic 109.500000 100.000000
2100     N* CT OS Harmonic 109.500000 100.000000
2101     N* CT H1 Harmonic 109.500000 100.000000
2102     N* CT H2 Harmonic 109.500000 100.000000
2103     N2 CT H1 Harmonic 109.500000 100.000000
2104     N3 CT H1 Harmonic 109.500000 100.000000
2105     N3 CT HP Harmonic 109.500000 100.000000
2106     OH CT H1 Harmonic 109.500000 100.000000
2107     OS CT H1 Harmonic 109.500000 100.000000
2108     OS CT H2 Harmonic 109.500000 100.000000
2109     S CT H1 Harmonic 109.500000 100.000000
2110     SH CT H1 Harmonic 109.500000 100.000000
2111     HC CT HC Harmonic 109.500000 70.000000
2112     H1 CT H1 Harmonic 109.500000 70.000000
2113     H2 CT H2 Harmonic 109.500000 70.000000
2114     HP CT HP Harmonic 109.500000 70.000000
2115     CT C N Harmonic 116.600000 140.000000
2116     CT C O Harmonic 120.400000 160.000000
2117     CT C O2 Harmonic 117.000000 140.000000
2118     CA C CA Harmonic 120.000000 126.000000
2119     CM C NA Harmonic 114.100000 140.000000
2120     CM C O Harmonic 125.300000 160.000000
2121     CB C NA Harmonic 111.300000 140.000000
2122     CB C O Harmonic 128.800000 160.000000
2123     N C O Harmonic 122.900000 160.000000
2124     NA C N* Harmonic 115.400000 140.000000
2125     NA C O Harmonic 120.600000 160.000000
2126     NC C N* Harmonic 118.600000 140.000000
2127     NC C O Harmonic 122.500000 160.000000
2128     N* C O Harmonic 120.900000 160.000000
2129     O C O Harmonic 126.000000 160.000000
2130     O2 C O2 Harmonic 126.000000 160.000000
2131     CT CA CA Harmonic 120.000000 140.000000
2132     C CA CA Harmonic 120.000000 126.000000
2133     C CA HA Harmonic 120.000000 100.000000
2134     CA CA CA Harmonic 120.000000 126.000000
2135     CA CA CB Harmonic 120.000000 126.000000
2136     CA CA CN Harmonic 120.000000 126.000000
2137     CA CA OH Harmonic 120.000000 140.000000
2138     CA CA HA Harmonic 120.000000 100.000000
2139     CA CA H4 Harmonic 120.000000 100.000000
2140     CM CA NC Harmonic 121.500000 140.000000
2141     CM CA N2 Harmonic 120.100000 140.000000
2142     CB CA NC Harmonic 117.300000 140.000000
2143     CB CA N2 Harmonic 123.500000 140.000000
2144     CB CA HA Harmonic 120.000000 100.000000
2145     CB CA H4 Harmonic 120.000000 100.000000
2146     CN CA HA Harmonic 120.000000 100.000000
2147     NA CA NC Harmonic 123.300000 140.000000
2148     NA CA N2 Harmonic 116.000000 140.000000
2149     NC CA N2 Harmonic 119.300000 140.000000
2150     N2 CA N2 Harmonic 120.000000 140.000000
2151     CT CM C Harmonic 119.700000 140.000000
2152     CT CM CM Harmonic 119.700000 140.000000
2153     C CM CM Harmonic 120.700000 126.000000
2154     C CM HA Harmonic 119.700000 100.000000
2155     C CM H4 Harmonic 119.700000 100.000000
2156     CA CM CM Harmonic 117.000000 126.000000
2157     CA CM HA Harmonic 123.300000 100.000000
2158     CA CM H4 Harmonic 123.300000 100.000000
2159     CM CM N* Harmonic 121.200000 140.000000
2160     CM CM HA Harmonic 119.700000 100.000000
2161     CM CM H4 Harmonic 119.700000 100.000000
2162     N* CM H4 Harmonic 119.100000 100.000000
2163     CT CC CV Harmonic 120.000000 140.000000
2164     CT CC CW Harmonic 120.000000 140.000000
2165     CT CC NA Harmonic 120.000000 140.000000
2166     CT CC NB Harmonic 120.000000 140.000000
2167     CV CC NA Harmonic 120.000000 140.000000
2168     CW CC NA Harmonic 120.000000 140.000000
2169     CW CC NB Harmonic 120.000000 140.000000
2170     CC CV NB Harmonic 120.000000 140.000000
2171     CC CV H4 Harmonic 120.000000 100.000000
2172     NB CV H4 Harmonic 120.000000 100.000000
2173     CC CW NA Harmonic 120.000000 140.000000
2174     CC CW H4 Harmonic 120.000000 100.000000
2175     C* CW NA Harmonic 108.700000 140.000000
2176     C* CW H4 Harmonic 120.000000 100.000000
2177     NA CW H4 Harmonic 120.000000 100.000000
2178     NA CR NA Harmonic 120.000000 140.000000
2179     NA CR NB Harmonic 120.000000 140.000000
2180     NA CR H5 Harmonic 120.000000 100.000000
2181     NB CR H5 Harmonic 120.000000 100.000000
2182     C CB CB Harmonic 119.200000 126.000000
2183     C CB NB Harmonic 130.000000 140.000000
2184     CA CB CB Harmonic 117.300000 126.000000
2185     CA CB C* Harmonic 134.900000 126.000000
2186     CA CB CN Harmonic 116.200000 126.000000
2187     CA CB NB Harmonic 132.400000 140.000000
2188     CB CB NB Harmonic 110.400000 140.000000
2189     CB CB NC Harmonic 127.700000 140.000000
2190     CB CB N* Harmonic 106.200000 140.000000
2191     C* CB CN Harmonic 108.800000 126.000000
2192     NC CB N* Harmonic 126.200000 140.000000
2193     CT C* CW Harmonic 125.000000 140.000000
2194     CT C* CB Harmonic 128.600000 140.000000
2195     CW C* CB Harmonic 106.400000 126.000000
2196     CA CN CB Harmonic 122.700000 126.000000
2197     CA CN NA Harmonic 132.800000 140.000000
2198     CB CN NA Harmonic 104.400000 140.000000
2199     NB CK N* Harmonic 113.900000 140.000000
2200     NB CK H5 Harmonic 123.050000 100.000000
2201     N* CK H5 Harmonic 123.050000 100.000000
2202     NC CQ NC Harmonic 129.100000 140.000000
2203     NC CQ H5 Harmonic 115.450000 100.000000
2204     CT N CT Harmonic 118.000000 100.000000
2205     CT N C Harmonic 121.900000 100.000000
2206     CT N H Harmonic 118.040000 100.000000
2207     C N H Harmonic 120.000000 100.000000
2208     H N H Harmonic 120.000000 70.000000
2209     C NA C Harmonic 126.400000 140.000000
2210     C NA CA Harmonic 125.200000 140.000000
2211     C NA H Harmonic 116.800000 100.000000
2212     CA NA H Harmonic 118.000000 100.000000
2213     CC NA CR Harmonic 120.000000 140.000000
2214     CC NA H Harmonic 120.000000 100.000000
2215     CW NA CR Harmonic 120.000000 140.000000
2216     CW NA CN Harmonic 111.600000 140.000000
2217     CW NA H Harmonic 120.000000 100.000000
2218     CR NA H Harmonic 120.000000 100.000000
2219     CN NA H Harmonic 123.100000 100.000000
2220     CC NB CR Harmonic 117.000000 140.000000
2221     CV NB CR Harmonic 117.000000 140.000000
2222     CB NB CK Harmonic 103.800000 140.000000
2223     C NC CA Harmonic 120.500000 140.000000
2224     CA NC CB Harmonic 112.200000 140.000000
2225     CA NC CQ Harmonic 118.600000 140.000000
2226     CB NC CQ Harmonic 111.000000 140.000000
2227     CT N* C Harmonic 117.600000 140.000000
2228     CT N* CM Harmonic 121.200000 140.000000
2229     CT N* CB Harmonic 125.800000 140.000000
2230     CT N* CK Harmonic 128.800000 140.000000
2231     C N* CM Harmonic 121.600000 140.000000
2232     C N* H Harmonic 119.200000 100.000000
2233     CM N* H Harmonic 121.200000 100.000000
2234     CB N* CK Harmonic 105.400000 140.000000
2235     CB N* H Harmonic 125.800000 100.000000
2236     CK N* H Harmonic 128.800000 100.000000
2237     CT N2 CA Harmonic 123.200000 100.000000
2238     CT N2 H Harmonic 118.400000 100.000000
2239     CA N2 H Harmonic 120.000000 100.000000
2240     H N2 H Harmonic 120.000000 70.000000
2241     CT N3 CT Harmonic 109.500000 100.000000
2242     CT N3 H Harmonic 109.500000 100.000000
2243     H N3 H Harmonic 109.500000 70.000000
2244     HW OW HW Harmonic 104.520000 200.000000
2245     CT OH HO Harmonic 108.500000 110.000000
2246     CA OH HO Harmonic 113.000000 100.000000
2247     P OH HO Harmonic 108.500000 90.000000
2248     CT OS CT Harmonic 109.500000 120.000000
2249     CT OS P Harmonic 120.500000 200.000000
2250     P OS P Harmonic 120.500000 200.000000
2251     CT S CT Harmonic 98.900000 124.000000
2252     CT S S Harmonic 103.700000 136.000000
2253     CT SH HS Harmonic 96.000000 86.000000
2254     HS SH HS Harmonic 92.070000 70.000000
2255     OH P OS Harmonic 102.600000 90.000000
2256     OH P O2 Harmonic 108.230000 90.000000
2257     OS P OS Harmonic 102.600000 90.000000
2258     OS P O2 Harmonic 108.230000 200.000000
2259     O2 P O2 Harmonic 119.900000 280.000000
2260     OW HW HW Harmonic 127.740000 0.000000
2261     end BendTypes
2262    
2263    
2264     begin TorsionTypes
2265     //Atom1 Atom2 Atom3 Atom4 Charmm Kchi n delta [Kchi n delta]
2266     CT CT CT CT Charmm 0.200000 1 180.000000 0.25 2 180 0.18 3 0
2267     CT CT CT C Charmm 0.156000 3 0.000000
2268     CT CT CT N Charmm 0.156000 3 0.000000
2269     CT CT CT N* Charmm 0.156000 3 0.000000
2270     CT CT CT N2 Charmm 0.156000 3 0.000000
2271     CT CT CT N3 Charmm 0.156000 3 0.000000
2272     CT CT CT OH Charmm 0.156000 3 0.000000
2273     CT CT CT OS Charmm 0.156000 3 0.000000
2274     CT CT CT S Charmm 0.156000 3 0.000000
2275     CT CT CT HC Charmm 0.160000 3 0.000000
2276     CT CT CT H1 Charmm 0.156000 3 0.000000
2277     CT CT CT H2 Charmm 0.156000 3 0.000000
2278     CT CT CT HP Charmm 0.156000 3 0.000000
2279     C CT CT C Charmm 0.156000 3 0.000000
2280     C CT CT CA Charmm 0.156000 3 0.000000
2281     C CT CT CC Charmm 0.156000 3 0.000000
2282     C CT CT C* Charmm 0.156000 3 0.000000
2283     C CT CT N Charmm 0.156000 3 0.000000
2284     C CT CT N3 Charmm 0.156000 3 0.000000
2285     C CT CT OH Charmm 0.156000 3 0.000000
2286     C CT CT S Charmm 0.156000 3 0.000000
2287     C CT CT SH Charmm 0.156000 3 0.000000
2288     C CT CT HC Charmm 0.156000 3 0.000000
2289     C CT CT H1 Charmm 0.156000 3 0.000000
2290     C CT CT HP Charmm 0.156000 3 0.000000
2291     CA CT CT N Charmm 0.156000 3 0.000000
2292     CA CT CT N3 Charmm 0.156000 3 0.000000
2293     CA CT CT H1 Charmm 0.156000 3 0.000000
2294     CA CT CT HP Charmm 0.156000 3 0.000000
2295     CC CT CT N Charmm 0.156000 3 0.000000
2296     CC CT CT N3 Charmm 0.156000 3 0.000000
2297     CC CT CT H1 Charmm 0.156000 3 0.000000
2298     CC CT CT HP Charmm 0.156000 3 0.000000
2299     C* CT CT N Charmm 0.156000 3 0.000000
2300     C* CT CT N3 Charmm 0.156000 3 0.000000
2301     C* CT CT H1 Charmm 0.156000 3 0.000000
2302     C* CT CT HP Charmm 0.156000 3 0.000000
2303     N CT CT OH Charmm 0.156000 3 0.000000
2304     N CT CT S Charmm 0.156000 3 0.000000
2305     N CT CT SH Charmm 0.156000 3 0.000000
2306     N CT CT HC Charmm 0.156000 3 0.000000
2307     N CT CT H1 Charmm 0.156000 3 0.000000
2308     N* CT CT OH Charmm 0.156000 3 0.000000
2309     N* CT CT HC Charmm 0.156000 3 0.000000
2310     N* CT CT H1 Charmm 0.156000 3 0.000000
2311     N2 CT CT HC Charmm 0.156000 3 0.000000
2312     N3 CT CT OH Charmm 0.156000 3 0.000000
2313     N3 CT CT S Charmm 0.156000 3 0.000000
2314     N3 CT CT SH Charmm 0.156000 3 0.000000
2315     N3 CT CT HC Charmm 0.156000 3 0.000000
2316     N3 CT CT H1 Charmm 0.156000 3 0.000000
2317     OH CT CT N* Charmm 0.156000 3 0.000000
2318     OH CT CT OH Charmm 0.144000 3 0.000000 1.175 2 0
2319     OH CT CT OS Charmm 0.144000 3 0.000000 1.175 2 0
2320     OH CT CT HC Charmm 0.156000 3 0.000000 0.25 1 0
2321     OH CT CT H1 Charmm 0.156000 3 0.000000
2322     OH CT CT H2 Charmm 0.156000 3 0.000000
2323     OH CT CT HP Charmm 0.156000 3 0.000000
2324     OS CT CT OS Charmm 0.144000 3 0.000000 1.175 2 0
2325     OS CT CT HC Charmm 0.156000 3 0.000000 0.25 1 0
2326     OS CT CT H1 Charmm 0.156000 3 0.000000
2327     S CT CT HC Charmm 0.156000 3 0.000000
2328     S CT CT H1 Charmm 0.156000 3 0.000000
2329     S CT CT HP Charmm 0.156000 3 0.000000
2330     SH CT CT H1 Charmm 0.156000 3 0.000000
2331     SH CT CT HP Charmm 0.156000 3 0.000000
2332     HC CT CT HC Charmm 0.150000 3 0.000000
2333     HC CT CT H1 Charmm 0.156000 3 0.000000
2334     HC CT CT H2 Charmm 0.156000 3 0.000000
2335     HC CT CT HP Charmm 0.156000 3 0.000000
2336     H1 CT CT H1 Charmm 0.156000 3 0.000000
2337     H1 CT CT H2 Charmm 0.156000 3 0.000000
2338     H1 CT CT HP Charmm 0.156000 3 0.000000
2339     CT CT C N Charmm 0.070000 2 0.000000 0.1 4 0
2340     CT CT C O Charmm 0.000000 2 0.000000
2341     CT CT C O2 Charmm 0.000000 2 0.000000
2342     N CT C N Charmm 1.700000 1 180.000000 2.0 2 180
2343     N CT C O Charmm 0.000000 2 0.000000
2344     N CT C O2 Charmm 0.000000 2 0.000000
2345     N3 CT C N Charmm 0.000000 2 0.000000
2346     N3 CT C O Charmm 0.000000 2 0.000000
2347     N3 CT C O2 Charmm 0.000000 2 0.000000
2348     HC CT C N Charmm 0.000000 2 0.000000
2349     HC CT C O Charmm 0.800000 1 0.000000 0.08 3 180
2350     HC CT C O2 Charmm 0.000000 2 0.000000
2351     H1 CT C N Charmm 0.000000 2 0.000000
2352     H1 CT C O Charmm 0.800000 1 0.000000 0.08 3 180
2353     H1 CT C O2 Charmm 0.000000 2 0.000000
2354     CT CT CA CA Charmm 0.000000 2 0.000000
2355     HC CT CA CA Charmm 0.000000 2 0.000000
2356     HC CT CM C Charmm 0.000000 3 0.000000
2357     HC CT CM CM Charmm 1.150000 1 0.000000 0.38 3 180
2358     CT CT CC CV Charmm 0.000000 2 0.000000
2359     CT CT CC CW Charmm 0.000000 2 0.000000
2360     CT CT CC NA Charmm 0.000000 2 0.000000
2361     CT CT CC NB Charmm 0.000000 2 0.000000
2362     HC CT CC CV Charmm 0.000000 2 0.000000
2363     HC CT CC CW Charmm 0.000000 2 0.000000
2364     HC CT CC NA Charmm 0.000000 2 0.000000
2365     HC CT CC NB Charmm 0.000000 2 0.000000
2366     CT CT C* CW Charmm 0.000000 2 0.000000
2367     CT CT C* CB Charmm 0.000000 2 0.000000
2368     HC CT C* CW Charmm 0.000000 2 0.000000
2369     HC CT C* CB Charmm 0.000000 2 0.000000
2370     CT CT N CT Charmm 0.000000 2 0.000000
2371     CT CT N C Charmm 0.530000 1 0.000000 0.15 3 180 0.5 4 180
2372     CT CT N H Charmm 0.000000 2 0.000000
2373     C CT N CT Charmm 0.000000 2 0.000000
2374     C CT N C Charmm 0.800000 1 0.000000 0.85 2 180
2375     C CT N H Charmm 0.000000 2 0.000000
2376     H1 CT N CT Charmm 0.000000 2 0.000000
2377     H1 CT N C Charmm 0.000000 2 0.000000
2378     H1 CT N H Charmm 0.000000 2 0.000000
2379     CT CT N* C Charmm 0.000000 2 0.000000
2380     CT CT N* CM Charmm 0.000000 2 0.000000
2381     CT CT N* CB Charmm 0.000000 2 0.000000
2382     CT CT N* CK Charmm 0.000000 2 0.000000
2383     OS CT N* C Charmm 0.000000 2 0.000000
2384     OS CT N* CM Charmm 0.000000 2 180.000000 2.5 1 0
2385     OS CT N* CB Charmm 0.000000 2 0.000000
2386     OS CT N* CK Charmm 0.000000 2 180.000000 2.5 1 0
2387     H2 CT N* C Charmm 0.000000 2 0.000000
2388     H2 CT N* CM Charmm 0.000000 2 0.000000
2389     H2 CT N* CB Charmm 0.000000 2 0.000000
2390     H2 CT N* CK Charmm 0.000000 2 0.000000
2391     CT CT N2 CA Charmm 0.000000 3 0.000000
2392     CT CT N2 H Charmm 0.000000 3 0.000000
2393     H1 CT N2 CA Charmm 0.000000 3 0.000000
2394     H1 CT N2 H Charmm 0.000000 3 0.000000
2395     CT CT N3 CT Charmm 0.156000 3 0.000000
2396     CT CT N3 H Charmm 0.156000 3 0.000000
2397     C CT N3 CT Charmm 0.156000 3 0.000000
2398     C CT N3 H Charmm 0.156000 3 0.000000
2399     H1 CT N3 CT Charmm 0.156000 3 0.000000
2400     H1 CT N3 H Charmm 0.156000 3 0.000000
2401     HP CT N3 CT Charmm 0.156000 3 0.000000
2402     HP CT N3 H Charmm 0.156000 3 0.000000
2403     CT CT OH HO Charmm 0.025000 1 0.000000 0.16 3 0
2404     H1 CT OH HO Charmm 0.167000 3 0.000000
2405     CT CT OS CT Charmm 0.383000 3 0.000000 0.1 2 180
2406     CT CT OS C Charmm 0.383000 3 0.000000 0.8 1 180
2407     CT CT OS P Charmm 0.383000 3 0.000000
2408     N* CT OS CT Charmm 0.383000 3 0.000000 0.65 2 0
2409     OS CT OS CT Charmm 1.350000 1 180.000000 0.85 3 180 0.1 3 0
2410     OS CT OS CT Charmm 0.850000 2 180.000000 0.1 3 0
2411     OS CT OS CT Charmm 0.850000 2 180.000000 0.1 3 0
2412     H1 CT OS CT Charmm 0.383000 3 0.000000
2413     H1 CT OS P Charmm 0.383000 3 0.000000
2414     H2 CT OS CT Charmm 0.383000 3 0.000000
2415     CT CT S CT Charmm 0.333000 3 0.000000
2416     CT CT S S Charmm 0.333000 3 0.000000
2417     H1 CT S CT Charmm 0.333000 3 0.000000
2418     H1 CT S S Charmm 0.333000 3 0.000000
2419     CT CT SH HS Charmm 0.250000 3 0.000000
2420     H1 CT SH HS Charmm 0.250000 3 0.000000
2421     NA C CM CT Charmm 2.175000 2 180.000000
2422     NA C CM CM Charmm 2.175000 2 180.000000
2423     NA C CM HA Charmm 2.175000 2 180.000000
2424     O C CM CT Charmm 2.175000 2 180.000000
2425     O C CM CM Charmm 2.175000 2 180.000000 0.3 3 0
2426     O C CM HA Charmm 2.175000 2 180.000000
2427     NA C CB CB Charmm 3.000000 2 180.000000
2428     NA C CB NB Charmm 3.000000 2 180.000000
2429     O C CB CB Charmm 3.000000 2 180.000000
2430     O C CB NB Charmm 3.000000 2 180.000000
2431     CT C N CT Charmm 2.500000 2 180.000000
2432     CT C N H Charmm 2.500000 2 180.000000
2433     O C N CT Charmm 2.500000 2 180.000000
2434     O C N H Charmm 2.000000 1 0.000000 2.5 2 180
2435     CM C NA C Charmm 1.350000 2 180.000000
2436     CM C NA H Charmm 1.350000 2 180.000000
2437     CB C NA CA Charmm 1.350000 2 180.000000
2438     CB C NA H Charmm 1.350000 2 180.000000
2439     N* C NA C Charmm 1.350000 2 180.000000
2440     N* C NA H Charmm 1.350000 2 180.000000
2441     O C NA C Charmm 1.350000 2 180.000000
2442     O C NA CA Charmm 1.350000 2 180.000000
2443     O C NA H Charmm 1.350000 2 180.000000
2444     N* C NC CA Charmm 4.000000 2 180.000000
2445     O C NC CA Charmm 4.000000 2 180.000000
2446     NA C N* CT Charmm 1.450000 2 180.000000
2447     NA C N* CM Charmm 1.450000 2 180.000000
2448     NC C N* CT Charmm 1.450000 2 180.000000
2449     NC C N* CM Charmm 1.450000 2 180.000000
2450     O C N* CT Charmm 1.450000 2 180.000000
2451     O C N* CM Charmm 1.450000 2 180.000000
2452     O C OH HO Charmm 1.900000 1 0.000000 2.3 2 180
2453     O C OS CT Charmm 1.400000 1 180.000000 2.7 2 180
2454     CT CA CA CA Charmm 3.625000 2 180.000000
2455     CT CA CA HA Charmm 3.625000 2 180.000000
2456     CA CA CA CA Charmm 3.625000 2 180.000000
2457     CA CA CA CB Charmm 3.625000 2 180.000000
2458     CA CA CA CN Charmm 3.625000 2 180.000000
2459     CA CA CA OH Charmm 3.625000 2 180.000000
2460     CA CA CA HA Charmm 3.625000 2 180.000000
2461     CB CA CA HA Charmm 3.625000 2 180.000000
2462     CN CA CA HA Charmm 3.625000 2 180.000000
2463     OH CA CA HA Charmm 3.625000 2 180.000000
2464     HA CA CA HA Charmm 3.625000 2 180.000000
2465     NC CA CM CM Charmm 2.550000 2 180.000000
2466     NC CA CM HA Charmm 2.550000 2 180.000000
2467     N2 CA CM CM Charmm 2.550000 2 180.000000
2468     N2 CA CM HA Charmm 2.550000 2 180.000000
2469     CA CA CB C* Charmm 3.500000 2 180.000000
2470     CA CA CB CN Charmm 3.500000 2 180.000000
2471     NC CA CB CB Charmm 3.500000 2 180.000000
2472     NC CA CB NB Charmm 3.500000 2 180.000000
2473     N2 CA CB CB Charmm 3.500000 2 180.000000
2474     N2 CA CB NB Charmm 3.500000 2 180.000000
2475     HA CA CB C* Charmm 3.500000 2 180.000000
2476     HA CA CB CN Charmm 3.500000 2 180.000000
2477     CA CA CN CB Charmm 3.625000 2 180.000000
2478     CA CA CN NA Charmm 3.625000 2 180.000000
2479     HA CA CN CB Charmm 3.625000 2 180.000000
2480     HA CA CN NA Charmm 3.625000 2 180.000000
2481     NC CA NA C Charmm 1.500000 2 180.000000
2482     NC CA NA H Charmm 1.500000 2 180.000000
2483     N2 CA NA C Charmm 1.500000 2 180.000000
2484     N2 CA NA H Charmm 1.500000 2 180.000000
2485     CM CA NC C Charmm 4.800000 2 180.000000
2486     CB CA NC CQ Charmm 4.800000 2 180.000000
2487     NA CA NC CB Charmm 4.800000 2 180.000000
2488     N2 CA NC C Charmm 4.800000 2 180.000000
2489     N2 CA NC CB Charmm 4.800000 2 180.000000
2490     N2 CA NC CQ Charmm 4.800000 2 180.000000
2491     CM CA N2 H Charmm 2.400000 2 180.000000
2492     CB CA N2 H Charmm 2.400000 2 180.000000
2493     NA CA N2 H Charmm 2.400000 2 180.000000
2494     NC CA N2 H Charmm 2.400000 2 180.000000
2495     N2 CA N2 CT Charmm 2.400000 2 180.000000
2496     N2 CA N2 H Charmm 2.400000 2 180.000000
2497     CA CA OH HO Charmm 0.900000 2 180.000000
2498     CT CM CM CT Charmm 1.900000 1 180.000000 6.65 2 180
2499     CT CM CM N* Charmm 6.650000 2 180.000000
2500     CT CM CM H4 Charmm 6.650000 2 180.000000
2501     C CM CM N* Charmm 6.650000 2 180.000000
2502     C CM CM H4 Charmm 6.650000 2 180.000000
2503     CA CM CM N* Charmm 6.650000 2 180.000000
2504     CA CM CM H4 Charmm 6.650000 2 180.000000
2505     HA CM CM N* Charmm 6.650000 2 180.000000
2506     HA CM CM H4 Charmm 6.650000 2 180.000000
2507     CM CM N* CT Charmm 1.850000 2 180.000000
2508     CM CM N* C Charmm 1.850000 2 180.000000
2509     H4 CM N* CT Charmm 1.850000 2 180.000000
2510     H4 CM N* C Charmm 1.850000 2 180.000000
2511     CT CC CV NB Charmm 5.150000 2 180.000000
2512     CT CC CV H4 Charmm 5.150000 2 180.000000
2513     NA CC CV NB Charmm 5.150000 2 180.000000
2514     NA CC CV H4 Charmm 5.150000 2 180.000000
2515     CT CC CW NA Charmm 5.375000 2 180.000000
2516     CT CC CW H4 Charmm 5.375000 2 180.000000
2517     NA CC CW NA Charmm 5.375000 2 180.000000
2518     NA CC CW H4 Charmm 5.375000 2 180.000000
2519     NB CC CW NA Charmm 5.375000 2 180.000000
2520     NB CC CW H4 Charmm 5.375000 2 180.000000
2521     CT CC NA CR Charmm 1.400000 2 180.000000
2522     CT CC NA H Charmm 1.400000 2 180.000000
2523     CV CC NA CR Charmm 1.400000 2 180.000000
2524     CV CC NA H Charmm 1.400000 2 180.000000
2525     CW CC NA CR Charmm 1.400000 2 180.000000
2526     CW CC NA H Charmm 1.400000 2 180.000000
2527     CT CC NB CR Charmm 2.400000 2 180.000000
2528     CW CC NB CR Charmm 2.400000 2 180.000000
2529     CC CV NB CR Charmm 2.400000 2 180.000000
2530     H4 CV NB CR Charmm 2.400000 2 180.000000
2531     NA CW C* CT Charmm 6.525000 2 180.000000
2532     NA CW C* CB Charmm 6.525000 2 180.000000
2533     H4 CW C* CT Charmm 6.525000 2 180.000000
2534     H4 CW C* CB Charmm 6.525000 2 180.000000
2535     CC CW NA CR Charmm 1.500000 2 180.000000
2536     CC CW NA H Charmm 1.500000 2 180.000000
2537     C* CW NA CN Charmm 1.500000 2 180.000000
2538     C* CW NA H Charmm 1.500000 2 180.000000
2539     H4 CW NA CR Charmm 1.500000 2 180.000000
2540     H4 CW NA CN Charmm 1.500000 2 180.000000
2541     H4 CW NA H Charmm 1.500000 2 180.000000
2542     NA CR NA CC Charmm 2.325000 2 180.000000
2543     NA CR NA CW Charmm 2.325000 2 180.000000
2544     NA CR NA H Charmm 2.325000 2 180.000000
2545     NB CR NA CC Charmm 2.325000 2 180.000000
2546     NB CR NA CW Charmm 2.325000 2 180.000000
2547     NB CR NA H Charmm 2.325000 2 180.000000
2548     H5 CR NA CC Charmm 2.325000 2 180.000000
2549     H5 CR NA CW Charmm 2.325000 2 180.000000
2550     H5 CR NA H Charmm 2.325000 2 180.000000
2551     NA CR NB CC Charmm 5.000000 2 180.000000
2552     NA CR NB CV Charmm 5.000000 2 180.000000
2553     H5 CR NB CC Charmm 5.000000 2 180.000000
2554     H5 CR NB CV Charmm 5.000000 2 180.000000
2555     C CB CB NC Charmm 5.450000 2 180.000000
2556     C CB CB N* Charmm 5.450000 2 180.000000
2557     CA CB CB NC Charmm 5.450000 2 180.000000
2558     CA CB CB N* Charmm 5.450000 2 180.000000
2559     NB CB CB NC Charmm 5.450000 2 180.000000
2560     NB CB CB N* Charmm 5.450000 2 180.000000
2561     CA CB C* CT Charmm 1.675000 2 180.000000
2562     CA CB C* CW Charmm 1.675000 2 180.000000
2563     CN CB C* CT Charmm 1.675000 2 180.000000
2564     CN CB C* CW Charmm 1.675000 2 180.000000
2565     CA CB CN CA Charmm 3.000000 2 180.000000
2566     CA CB CN NA Charmm 3.000000 2 180.000000
2567     C* CB CN CA Charmm 3.000000 2 180.000000
2568     C* CB CN NA Charmm 3.000000 2 180.000000
2569     C CB NB CK Charmm 2.550000 2 180.000000
2570     CA CB NB CK Charmm 2.550000 2 180.000000
2571     CB CB NB CK Charmm 2.550000 2 180.000000
2572     CB CB NC CA Charmm 4.150000 2 180.000000
2573     CB CB NC CQ Charmm 4.150000 2 180.000000
2574     N* CB NC CA Charmm 4.150000 2 180.000000
2575     N* CB NC CQ Charmm 4.150000 2 180.000000
2576     CB CB N* CT Charmm 1.650000 2 180.000000
2577     CB CB N* CK Charmm 1.650000 2 180.000000
2578     NC CB N* CT Charmm 1.650000 2 180.000000
2579     NC CB N* CK Charmm 1.650000 2 180.000000
2580     CA CN NA CW Charmm 1.525000 2 180.000000
2581     CA CN NA H Charmm 1.525000 2 180.000000
2582     CB CN NA CW Charmm 1.525000 2 180.000000
2583     CB CN NA H Charmm 1.525000 2 180.000000
2584     N* CK NB CB Charmm 10.000000 2 180.000000
2585     H5 CK NB CB Charmm 10.000000 2 180.000000
2586     NB CK N* CT Charmm 1.700000 2 180.000000
2587     NB CK N* CB Charmm 1.700000 2 180.000000
2588     H5 CK N* CT Charmm 1.700000 2 180.000000
2589     H5 CK N* CB Charmm 1.700000 2 180.000000
2590     NC CQ NC CA Charmm 6.800000 2 180.000000
2591     NC CQ NC CB Charmm 6.800000 2 180.000000
2592     H5 CQ NC CA Charmm 6.800000 2 180.000000
2593     H5 CQ NC CB Charmm 6.800000 2 180.000000
2594     HO OH P OS Charmm 0.250000 3 0.000000
2595     HO OH P O2 Charmm 0.250000 3 0.000000
2596     CT OS P OH Charmm 0.250000 3 0.000000 1.2 2 0
2597     CT OS P OS Charmm 0.250000 3 0.000000 1.2 2 0
2598     CT OS P O2 Charmm 0.250000 3 0.000000
2599     CT S S CT Charmm 3.500000 2 0.000000 0.6 3 0
2600     end TorsionTypes
2601    
2602    
2603 gezelter 3433 begin InversionTypes
2604 cli2 3444 C CT N O AmberImproper 10.500000
2605     C CM NA O AmberImproper 10.500000
2606     C CB NA O AmberImproper 10.500000
2607     C N* NA O AmberImproper 10.500000
2608     C CT O2 O2 AmberImproper 10.500000
2609     CA CA CA CT AmberImproper 1.100000
2610     CA CA CA OH AmberImproper 1.100000
2611     CA CA CA HA AmberImproper 1.100000
2612     CA CN CA HA AmberImproper 1.100000
2613     CA NC CM N2 AmberImproper 1.100000
2614     CA CA CB HA AmberImproper 1.100000
2615     CA CB NC N2 AmberImproper 1.100000
2616     CA NA NC N2 AmberImproper 1.100000
2617     CA N2 N2 N2 AmberImproper 10.500000
2618     CM CM CA HA AmberImproper 1.100000
2619     CM C CM CT AmberImproper 1.100000
2620     CM C CM HA AmberImproper 1.100000
2621     CM N* CM H4 AmberImproper 1.100000
2622     CC NA CV CT AmberImproper 1.100000
2623     CC NA CW CT AmberImproper 1.100000
2624     CC NB CW CT AmberImproper 1.100000
2625     CV CC NB H4 AmberImproper 1.100000
2626     CW CC NA H4 AmberImproper 1.100000
2627     CW C* NA H4 AmberImproper 1.100000
2628     CR NA NA H5 AmberImproper 1.100000
2629     CR NB NA H5 AmberImproper 1.100000
2630     CR NA NB H5 AmberImproper 1.100000
2631     C* CW CB CT AmberImproper 1.100000
2632     CK NB N* H5 AmberImproper 1.100000
2633     CQ NC NC H5 AmberImproper 1.100000
2634     N C CT CT AmberImproper 1.000000
2635     N C CT H AmberImproper 1.000000
2636     N C H H AmberImproper 1.000000
2637     NA C C H AmberImproper 1.000000
2638     NA C CA H AmberImproper 1.000000
2639     NA CR CW H AmberImproper 1.000000
2640     NA CC CR H AmberImproper 1.000000
2641     NA CW CN H AmberImproper 1.000000
2642     N* CM C CT AmberImproper 1.000000
2643     N* CK CB CT AmberImproper 1.000000
2644     N2 CT CA H AmberImproper 1.000000
2645     N2 CA H H AmberImproper 1.000000
2646 gezelter 3433 end InversionTypes
2647 gezelter 3425