ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE-4/forceFields/Amber.99.frc
Revision: 3523
Committed: Tue Sep 8 19:12:52 2009 UTC (14 years, 11 months ago) by gezelter
File size: 101434 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 3425 // This is the forcefield file generated from amber99.prm
2     //
3     // The sections are divided into AtomTypes
4     //
5    
6    
7     begin BaseAtomTypes
8     //number name mass (amu)
9     CT 12.01
10     C 12.01
11     CA 12.01
12     CM 12.01
13     CC 12.01
14     CV 12.01
15     CW 12.01
16     CR 12.01
17     CB 12.01
18     C* 12.01
19     CN 12.01
20     CK 12.01
21     CQ 12.01
22     N 14.01
23     NA 14.01
24     NB 14.01
25     NC 14.01
26     N* 14.01
27     N2 14.01
28     N3 14.01
29     OW 16.0
30     OH 16.0
31     OS 16.0
32     O 16.0
33     O2 16.0
34     S 32.06
35     SH 32.06
36     P 30.97
37     H 1.008
38     HW 1.008
39     HO 1.008
40     HS 1.008
41     HA 1.008
42     HC 1.008
43     H1 1.008
44     H2 1.008
45     H3 1.008
46     HP 1.008
47     H4 1.008
48     H5 1.008
49     Li+ 6.940
50     Na+ 22.990
51     K+ 39.100
52     Rb+ 85.470
53     Cs+ 132.910
54     Mg+ 24.305
55     Ca+ 40.080
56     Zn+ 65.400
57     Cl- 35.450
58 gezelter 3523 EP 0.0
59 gezelter 3425 end BaseAtomTypes
60    
61    
62     begin AtomTypes
63     //name baseatomtype
64     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     VAL-CG1 CT
87     VAL-HG1 HC
88     VAL-CG2 CT
89     VAL-HG2 HC
90     LEU-N N
91     LEU-CA CT
92     LEU-C C
93     LEU-HN H
94     LEU-O O
95     LEU-HA H1
96     LEU-CB CT
97     LEU-HB HC
98     LEU-CG CT
99     LEU-HG HC
100     LEU-CD1 CT
101     LEU-HD1 HC
102     LEU-CD2 CT
103     LEU-HD2 HC
104     ILE-N N
105     ILE-CA CT
106     ILE-C C
107     ILE-HN H
108     ILE-O O
109     ILE-HA H1
110     ILE-CB CT
111     ILE-HB HC
112     ILE-CG1 CT
113     ILE-HG1 HC
114     ILE-CG2 CT
115     ILE-HG2 HC
116     ILE-CD CT
117     ILE-HD HC
118     SER-N N
119     SER-CA CT
120     SER-C C
121     SER-HN H
122     SER-O O
123     SER-HA H1
124     SER-CB CT
125     SER-HB H1
126     SER-OG OH
127     SER-HG HO
128     THR-N N
129     THR-CA CT
130     THR-C C
131     THR-HN H
132     THR-O O
133     THR-HA H1
134     THR-CB CT
135     THR-HB H1
136     THR-OG1 OH
137     THR-HG1 HO
138     THR-CG2 CT
139     THR-HG2 HC
140     CYS-N N
141     CYS-CA CT
142     CYS-C C
143     CYS-HN H
144     CYS-O O
145     CYS-HA H1
146     CYS-CB CT
147     CYS-HB H1
148     CYS-SG SH
149     CYS-HG HS
150     CYX-N N
151     CYX-CA CT
152     CYX-C C
153     CYX-HN H
154     CYX-O O
155     CYX-HA H1
156     CYX-CB CT
157     CYX-HB H1
158     CYX-SG S
159     PRO-N N
160     PRO-CA CT
161     PRO-C C
162     PRO-O O
163     PRO-HA H1
164     PRO-CB CT
165     PRO-HB HC
166     PRO-CG CT
167     PRO-HG HC
168     PRO-CD CT
169     PRO-HD H1
170     PHE-N N
171     PHE-CA CT
172     PHE-C C
173     PHE-HN H
174     PHE-O O
175     PHE-HA H1
176     PHE-CB CT
177     PHE-HB HC
178     PHE-CG CA
179     PHE-CD CA
180     PHE-HD HA
181     PHE-CE CA
182     PHE-HE HA
183     PHE-CZ CA
184     PHE-HZ HA
185     TYR-N N
186     TYR-CA CT
187     TYR-C C
188     TYR-HN H
189     TYR-O O
190     TYR-HA H1
191     TYR-CB CT
192     TYR-HB HC
193     TYR-CG CA
194     TYR-CD CA
195     TYR-HD HA
196     TYR-CE CA
197     TYR-HE HA
198     TYR-CZ CA
199     TYR-OH OH
200     TYR-HH HO
201     TRP-N N
202     TRP-CA CT
203     TRP-C C
204     TRP-HN H
205     TRP-O O
206     TRP-HA H1
207     TRP-CB CT
208     TRP-HB HC
209     TRP-CG C*
210     TRP-CD1 CW
211     TRP-HD1 H4
212     TRP-CD2 CB
213     TRP-NE1 NA
214     TRP-HE1 H
215     TRP-CE2 CN
216     TRP-CE3 CA
217     TRP-HE3 HA
218     TRP-CZ2 CA
219     TRP-HZ2 HA
220     TRP-CZ3 CA
221     TRP-HZ3 HA
222     TRP-CH2 CA
223     TRP-HH2 HA
224     HIS-N N
225     HIS-CA CT
226     HIS-C C
227     HIS-HN H
228     HIS-O O
229     HIS-HA H1
230     HIS-CB CT
231     HIS-HB HC
232     HIS-CG CC
233     HIS-ND1 NA
234     HIS-HD1 H
235     HIS-CD2 CW
236     HIS-HD2 H4
237     HIS-CE1 CR
238     HIS-HE1 H5
239     HIS-NE2 NA
240     HIS-HE2 H
241     HID-N N
242     HID-CA CT
243     HID-C C
244     HID-HN H
245     HID-O O
246     HID-HA H1
247     HID-CB CT
248     HID-HB HC
249     HID-CG CC
250     HID-ND1 NA
251     HID-HD1 H
252     HID-CD2 CV
253     HID-HD2 H4
254     HID-CE1 CR
255     HID-HE1 H5
256     HID-NE2 NB
257     HIE-N N
258     HIE-CA CT
259     HIE-C C
260     HIE-HN H
261     HIE-O O
262     HIE-HA H1
263     HIE-CB CT
264     HIE-HB HC
265     HIE-CG CC
266     HIE-ND1 NB
267     HIE-CD2 CW
268     HIE-HD2 H4
269     HIE-CE1 CR
270     HIE-HE1 H5
271     HIE-NE2 NA
272     HIE-HE2 H
273     ASP-N N
274     ASP-CA CT
275     ASP-C C
276     ASP-HN H
277     ASP-O O
278     ASP-HA H1
279     ASP-CB CT
280     ASP-HB HC
281     ASP-CG C
282     ASP-OD O2
283     ASN-N N
284     ASN-CA CT
285     ASN-C C
286     ASN-HN H
287     ASN-O O
288     ASN-HA H1
289     ASN-CB CT
290     ASN-HB HC
291     ASN-CG C
292     ASN-OD1 O
293     ASN-ND2 N
294     ASN-HD2 H
295     GLU-N N
296     GLU-CA CT
297     GLU-C C
298     GLU-HN H
299     GLU-O O
300     GLU-HA H1
301     GLU-CB CT
302     GLU-HB HC
303     GLU-CG CT
304     GLU-HG HC
305     GLU-CD C
306     GLU-OE O2
307     GLN-N N
308     GLN-CA CT
309     GLN-C C
310     GLN-HN H
311     GLN-O O
312     GLN-HA H1
313     GLN-CB CT
314     GLN-HB HC
315     GLN-CG CT
316     GLN-HG HC
317     GLN-CD C
318     GLN-OE1 O
319     GLN-NE2 N
320     GLN-HE2 H
321     MET-N N
322     MET-CA CT
323     MET-C C
324     MET-HN H
325     MET-O O
326     MET-HA H1
327     MET-CB CT
328     MET-HB HC
329     MET-CG CT
330     MET-HG H1
331     MET-SD S
332     MET-CE CT
333     MET-HE H1
334     LYS-N N
335     LYS-CA CT
336     LYS-C C
337     LYS-HN H
338     LYS-O O
339     LYS-HA H1
340     LYS-CB CT
341     LYS-HB HC
342     LYS-CG CT
343     LYS-HG HC
344     LYS-CD CT
345     LYS-HD HC
346     LYS-CE CT
347     LYS-HE HP
348     LYS-NZ N3
349     LYS-HZ H
350     ARG-N N
351     ARG-CA CT
352     ARG-C C
353     ARG-HN H
354     ARG-O O
355     ARG-HA H1
356     ARG-CB CT
357     ARG-HB HC
358     ARG-CG CT
359     ARG-HG HC
360     ARG-CD CT
361     ARG-HD H1
362     ARG-NE N2
363     ARG-HE H
364     ARG-CZ CA
365     ARG-NH N2
366     ARG-HH H
367     ORN-N N
368     ORN-CA CT
369     ORN-C C
370     ORN-HN H
371     ORN-O O
372     ORN-HA H1
373     ORN-CB CT
374     ORN-HB HC
375     ORN-CG CT
376     ORN-HG HC
377     ORN-CD CT
378     ORN-HD HP
379     ORN-NE N3
380     ORN-HE H
381     MAA-N N
382     MAA-CA CT
383     MAA-C C
384     MAA-HN H
385     MAA-O O
386     MAA-CB CT
387     MAA-HB HC
388     PCA-N N
389     PCA-CA CT
390     PCA-C C
391     PCA-HN H
392     PCA-O O
393     PCA-HA H1
394     PCA-CB CT
395     PCA-HB HC
396     PCA-CG CT
397     PCA-HG HC
398     PCA-CD C
399     PCA-OE O
400     FOR-C C
401     FOR-H H
402     FOR-O O
403     ACE-CA CT
404     ACE-HA HC
405     ACE-C C
406     ACE-O O
407     C-Term N
408     C-Term H
409     N-MeAmide N
410     N-MeAmide H
411     N-MeAmide CT
412     N-MeAmide H1
413     NGLY-N N3
414     NGLY-CA CT
415     NGLY-C C
416     NGLY-HN H
417     NGLY-O O
418     NGLY-HA H1
419     NALA-N N3
420     NALA-CA CT
421     NALA-C C
422     NALA-HN H
423     NALA-O O
424     NALA-HA H1
425     NVAL-N N3
426     NVAL-CA CT
427     NVAL-C C
428     NVAL-HN H
429     NVAL-O O
430     NVAL-HA H1
431     NLEU-N N3
432     NLEU-CA CT
433     NLEU-C C
434     NLEU-HN H
435     NLEU-O O
436     NLEU-HA H1
437     NILE-N N3
438     NILE-CA CT
439     NILE-C C
440     NILE-HN H
441     NILE-O O
442     NILE-HA H1
443     NSER-N N3
444     NSER-CA CT
445     NSER-C C
446     NSER-HN H
447     NSER-O O
448     NSER-HA H1
449     NTHR-N N3
450     NTHR-CA CT
451     NTHR-C C
452     NTHR-HN H
453     NTHR-O O
454     NTHR-HA H1
455     NCYS-N N3
456     NCYS-CA CT
457     NCYS-C C
458     NCYS-HN H
459     NCYS-O O
460     NCYS-HA H1
461     NCYX-N N3
462     NCYX-CA CT
463     NCYX-C C
464     NCYX-HN H
465     NCYX-O O
466     NCYX-HA H1
467     NPRO-N N3
468     NPRO-CA CT
469     NPRO-C C
470     NPRO-HN H
471     NPRO-O O
472     NPRO-HA H1
473     NPRO-CD CT
474     NPRO-HD HP
475     NPHE-N N3
476     NPHE-CA CT
477     NPHE-C C
478     NPHE-HN H
479     NPHE-O O
480     NPHE-HA H1
481     NTYR-N N3
482     NTYR-CA CT
483     NTYR-C C
484     NTYR-HN H
485     NTYR-O O
486     NTYR-HA H1
487     NTRP-N N3
488     NTRP-CA CT
489     NTRP-C C
490     NTRP-HN H
491     NTRP-O O
492     NTRP-HA H1
493     NHIS-N N3
494     NHIS-CA CT
495     NHIS-C C
496     NHIS-HN H
497     NHIS-O O
498     NHIS-HA H1
499     NHID-N N3
500     NHID-CA CT
501     NHID-C C
502     NHID-HN H
503     NHID-O O
504     NHID-HA H1
505     NHIE-N N3
506     NHIE-CA CT
507     NHIE-C C
508     NHIE-HN H
509     NHIE-O O
510     NHIE-HA H1
511     NASP-N N3
512     NASP-CA CT
513     NASP-C C
514     NASP-HN H
515     NASP-O O
516     NASP-HA H1
517     NASN-N N3
518     NASN-CA CT
519     NASN-C C
520     NASN-HN H
521     NASN-O O
522     NASN-HA H1
523     NGLU-N N3
524     NGLU-CA CT
525     NGLU-C C
526     NGLU-HN H
527     NGLU-O O
528     NGLU-HA H1
529     NCLN-N N3
530     NCLN-CA CT
531     NCLN-C C
532     NCLN-HN H
533     NCLN-O O
534     NCLN-HA H1
535     NMET-N N3
536     NMET-CA CT
537     NMET-C C
538     NMET-HN H
539     NMET-O O
540     NMET-HA H1
541     NLYS-N N3
542     NLYS-CA CT
543     NLYS-C C
544     NLYS-HN H
545     NLYS-O O
546     NLYS-HA H1
547     NARG-N N3
548     NARG-CA CT
549     NARG-C C
550     NARG-HN H
551     NARG-O O
552     NARG-HA H1
553     NORN-N N3
554     NORN-CA CT
555     NORN-C C
556     NORN-HN H
557     NORN-O O
558     NORN-HA H1
559     NAIB-N N3
560     NAIB-CA CT
561     NAIB-C C
562     NAIB-HN H
563     NAIB-O O
564     CGLY-N N
565     CGLY-CA CT
566     CGLY-C C
567     CGLY-HN H
568     CGLY-OXT O2
569     CGLY-HA H1
570     CALA-N N
571     CALA-CA CT
572     CALA-C C
573     CALA-HN H
574     CALA-OXT O2
575     CALA-HA H1
576     CVAL-N N
577     CVAL-CA CT
578     CVAL-C C
579     CVAL-HN H
580     CVAL-OXT O2
581     CVAL-HA H1
582     CLEU-N N
583     CLEU-CA CT
584     CLEU-C C
585     CLEU-HN H
586     CLEU-OXT O2
587     CLEU-HA H1
588     CILE-N N
589     CILE-CA CT
590     CILE-C C
591     CILE-HN H
592     CILE-OXT O2
593     CILE-HA H1
594     CSER-N N
595     CSER-CA CT
596     CSER-C C
597     CSER-HN H
598     CSER-OXT O2
599     CSER-HA H1
600     CTHR-N N
601     CTHR-CA CT
602     CTHR-C C
603     CTHR-HN H
604     CTHR-OXT O2
605     CTHR-HA H1
606     CCYS-N N
607     CCYS-CA CT
608     CCYS-C C
609     CCYS-HN H
610     CCYS-OXT O2
611     CCYS-HA H1
612     CCYX-N N
613     CCYX-CA CT
614     CCYX-C C
615     CCYX-HN H
616     CCYX-OXT O2
617     CCYX-HA H1
618     CPRO-N N
619     CPRO-CA CT
620     CPRO-C C
621     CPRO-OXT O2
622     CPRO-HA H1
623     CPHE-N N
624     CPHE-CA CT
625     CPHE-C C
626     CPHE-HN H
627     CPHE-OXT O2
628     CPHE-HA H1
629     CTYR-N N
630     CTYR-CA CT
631     CTYR-C C
632     CTYR-HN H
633     CTYR-OXT O2
634     CTYR-HA H1
635     CTRP-N N
636     CTRP-CA CT
637     CTRP-C C
638     CTRP-HN H
639     CTRP-OXT O2
640     CTRP-HA H1
641     CHIS-N N
642     CHIS-CA CT
643     CHIS-C C
644     CHIS-HN H
645     CHIS-OXT O2
646     CHIS-HA H1
647     CHID-N N
648     CHID-CA CT
649     CHID-C C
650     CHID-HN H
651     CHID-OXT O2
652     CHID-HA H1
653     CHIE-N N
654     CHIE-CA CT
655     CHIE-C C
656     CHIE-HN H
657     CHIE-OXT O2
658     CHIE-HA H1
659     CASP-N N
660     CASP-CA CT
661     CASP-C C
662     CASP-HN H
663     CASP-OXT O2
664     CASP-HA H1
665     CASN-N N
666     CASN-CA CT
667     CASN-C C
668     CASN-HN H
669     CASN-OXT O2
670     CASN-HA H1
671     CGLU-N N
672     CGLU-CA CT
673     CGLU-C C
674     CGLU-HN H
675     CGLU-OXT O2
676     CGLU-HA H1
677     CGLN-N N
678     CGLN-CA CT
679     CGLN-C C
680     CGLN-HN H
681     CGLN-OXT O2
682     CGLN-HA H1
683     CMET-N N
684     CMET-CA CT
685     CMET-C C
686     CMET-HN H
687     CMET-OXT O2
688     CMET-HA H1
689     CLYS-N N
690     CLYS-CA CT
691     CLYS-C C
692     CLYS-HN H
693     CLYS-OXT O2
694     CLYS-HA H1
695     CARG-N N
696     CARG-CA CT
697     CARG-C C
698     CARG-HN H
699     CARG-OXT O2
700     CARG-HA H1
701     CORN-N N
702     CORN-CA CT
703     CORN-C C
704     CORN-HN H
705     CORN-OXT O2
706     CORN-HA H1
707     CAIB-N N
708     CAIB-CA CT
709     CAIB-C C
710     CAIB-HN H
711     CAIB-OXT O2
712     RA-O5' OS
713     RA-C5' CT
714     RA-H5'1 H1
715     RA-H5'2 H1
716     RA-C4' CT
717     RA-H4' H1
718     RA-O4' OS
719     RA-C1' CT
720     RA-H1' H2
721     RA-C3' CT
722     RA-H3' H1
723     RA-C2' CT
724     RA-H2'1 H1
725     RA-O2' OH
726     RA-HO'2 HO
727     RA-O3' OS
728     RA-N9 N*
729     RA-C4 CB
730     RA-C5 CB
731     RA-N7 NB
732     RA-C8 CK
733     RA-N3 NC
734     RA-C2 CQ
735     RA-N1 NC
736     RA-C6 CA
737     RA-H2 H5
738     RA-N6 N2
739     RA-H61 H
740     RA-H62 H
741     RA-H8 H5
742     RG-O5' OS
743     RG-C5' CT
744     RG-H5'1 H1
745     RG-H5'2 H1
746     RG-C4' CT
747     RG-H4' H1
748     RG-O4' OS
749     RG-C1' CT
750     RG-H1' H2
751     RG-C3' CT
752     RG-H3' H1
753     RG-C2' CT
754     RG-H2'1 H1
755     RG-O2' OH
756     RG-HO'2 HO
757     RG-O3' OS
758     RG-N9 N*
759     RG-C4 CB
760     RG-C5 CB
761     RG-N7 NB
762     RG-C8 CK
763     RG-N3 NC
764     RG-C2 CA
765     RG-N1 NA
766     RG-C6 C
767     RG-H1 H
768     RG-N2 N2
769     RG-H21 H
770     RG-H22 H
771     RG-O6 O
772     RG-H8 H5
773     RC-O5' OS
774     RC-C5' CT
775     RC-H5'1 H1
776     RC-H5'2 H1
777     RC-C4' CT
778     RC-H4' H1
779     RC-O4' OS
780     RC-C1' CT
781     RC-H1' H2
782     RC-C3' CT
783     RC-H3' H1
784     RC-C2' CT
785     RC-H2'1 H1
786     RC-O2' OH
787     RC-HO'2 HO
788     RC-O3' OS
789     RC-N1 N*
790     RC-C2 C
791     RC-N3 NC
792     RC-C4 CA
793     RC-C5 CM
794     RC-C6 CM
795     RC-O2 O
796     RC-N4 N2
797     RC-H41 H
798     RC-H42 H
799     RC-H5 HA
800     RC-H6 H4
801     RU-O5' OS
802     RU-C5' CT
803     RU-H5'1 H1
804     RU-H5'2 H1
805     RU-C4' CT
806     RU-H4' H1
807     RU-O4' OS
808     RU-C1' CT
809     RU-H1' H2
810     RU-C3' CT
811     RU-H3' H1
812     RU-C2' CT
813     RU-H2'1 H1
814     RU-O2' OH
815     RU-HO'2 HO
816     RU-O3' OS
817     RU-N1 N*
818     RU-C2 C
819     RU-N3 NA
820     RU-C4 C
821     RU-C5 CM
822     RU-C6 CM
823     RU-O2 O
824     RU-H3 H
825     RU-O4 O
826     RU-H5 HA
827     RU-H6 H4
828     DA-O5' OS
829     DA-C5' CT
830     DA-H5'1 H1
831     DA-H5'2 H1
832     DA-C4' CT
833     DA-H4' H1
834     DA-O4' OS
835     DA-C1' CT
836     DA-H1' H2
837     DA-C3' CT
838     DA-H3' H1
839     DA-C2' CT
840     DA-H2'1 HC
841     DA-H2'2 HC
842     DA-O3' OS
843     DA-N9 N*
844     DA-C4 CB
845     DA-C5 CB
846     DA-N7 NB
847     DA-C8 CK
848     DA-N3 NC
849     DA-C2 CQ
850     DA-N1 NC
851     DA-C6 CA
852     DA-H2 H5
853     DA-N6 N2
854     DA-H61 H
855     DA-H62 H
856     DA-H8 H5
857     DG-O5' OS
858     DG-C5' CT
859     DG-H5'1 H1
860     DG-H5'2 H1
861     DG-C4' CT
862     DG-H4' H1
863     DG-O4' OS
864     DG-C1' CT
865     DG-H1' H2
866     DG-C3' CT
867     DG-H3' H1
868     DG-C2' CT
869     DG-H2'1 HC
870     DG-H2'2 HC
871     DG-O3' OS
872     DG-N9 N*
873     DG-C4 CB
874     DG-C5 CB
875     DG-N7 NB
876     DG-C8 CK
877     DG-N3 NC
878     DG-C2 CA
879     DG-N1 NA
880     DG-C6 C
881     DG-H1 H
882     DG-N2 N2
883     DG-H21 H
884     DG-H22 H
885     DG-O6 O
886     DG-H8 H5
887     DC-O5' OS
888     DC-C5' CT
889     DC-H5'1 H1
890     DC-H5'2 H1
891     DC-C4' CT
892     DC-H4' H1
893     DC-O4' OS
894     DC-C1' CT
895     DC-H1' H2
896     DC-C3' CT
897     DC-H3' H1
898     DC-C2' CT
899     DC-H2'1 HC
900     DC-H2'2 HC
901     DC-O3' OS
902     DC-N1 N*
903     DC-C2 C
904     DC-N3 NC
905     DC-C4 CA
906     DC-C5 CM
907     DC-C6 CM
908     DC-O2 O
909     DC-N4 N2
910     DC-H41 H
911     DC-H42 H
912     DC-H5 HA
913     DC-H6 H4
914     DT-O5' OS
915     DT-C5' CT
916     DT-H5'1 H1
917     DT-H5'2 H1
918     DT-C4' CT
919     DT-H4' H1
920     DT-O4' OS
921     DT-C1' CT
922     DT-H1' H2
923     DT-C3' CT
924     DT-H3' H1
925     DT-C2' CT
926     DT-H2'1 HC
927     DT-H2'2 HC
928     DT-O3' OS
929     DT-N1 N*
930     DT-C2 C
931     DT-N3 NA
932     DT-C4 C
933     DT-C5 CM
934     DT-C6 CM
935     DT-O2 O
936     DT-H3 H
937     DT-O4 O
938     DT-C7 CT
939     DT-H7 HC
940     DT-H6 H4
941     R-Phosphodiester P
942     R-Phosphodiester O2
943     R5H-O5' OH
944     R5H-H5T HO
945     R5P-O5' OS
946     R5P-P P
947     R5P-OP O2
948     R3H-O3' OH
949     R3H-H3T HO
950     R3P-O3' OS
951     R3P-P P
952     R3P-OP O2
953     D-Phosphodiester P
954     D-Phosphodiester O2
955     D5H-O5' OH
956     D5H-H5T HO
957     D5P-O5' OS
958     D5P-P P
959     D5P-OP O2
960     D3H-O3' OH
961     D3H-H3T HO
962     D3P-O3' OS
963     D3P-P P
964     D3P-OP O2
965     TIP3P OW
966     TIP3P HW
967 gezelter 3523 O_TIP3P OW
968     O_TIP4P OW
969     O_TIP4P-Ew OW
970     O_TIP5P OW
971     O_TIP5P-E OW
972     O_SPCE OW
973     O_SPC OW
974     H_TIP3P HW
975     H_TIP4P HW
976     H_TIP4P-Ew HW
977     H_TIP5P HW
978     H_SPCE HW
979     H_SPC HW
980     EP_TIP4P EP
981     EP_TIP4P-Ew EP
982     EP_TIP5P EP
983 gezelter 3425 Li+ Li+
984     Na+ Na+
985     K+ K+
986     Rb+ Rb+
987     Cs+ Cs+
988     Mg+2 Mg+
989     Ca+2 Ca+
990     Zn+2 Zn+
991     Cl- Cl-
992     end AtomTypes
993    
994    
995     begin ChargeAtomTypes
996     //name charge
997     GLY-N -0.4157
998     GLY-CA -0.0252
999     GLY-C 0.5973
1000     GLY-HN 0.2719
1001     GLY-O -0.5679
1002     GLY-HA 0.0698
1003     ALA-N -0.4157
1004     ALA-CA 0.0337
1005     ALA-C 0.5973
1006     ALA-HN 0.2719
1007     ALA-O -0.5679
1008     ALA-HA 0.0823
1009     ALA-CB -0.1825
1010     ALA-HB 0.0603
1011     VAL-N -0.4157
1012     VAL-CA -0.0875
1013     VAL-C 0.5973
1014     VAL-HN 0.2719
1015     VAL-O -0.5679
1016     VAL-HA 0.0969
1017     VAL-CB 0.2985
1018     VAL-HB -0.0297
1019     VAL-CG1 -0.3192
1020     VAL-HG1 0.0791
1021     VAL-CG2 -0.3192
1022     VAL-HG2 0.0791
1023     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     LEU-CD1 -0.4121
1034     LEU-HD1 0.1000
1035     LEU-CD2 -0.4121
1036     LEU-HD2 0.1000
1037     ILE-N -0.4157
1038     ILE-CA -0.0597
1039     ILE-C 0.5973
1040     ILE-HN 0.2719
1041     ILE-O -0.5679
1042     ILE-HA 0.0869
1043     ILE-CB 0.1303
1044     ILE-HB 0.0187
1045     ILE-CG1 -0.0430
1046     ILE-HG1 0.0236
1047     ILE-CG2 -0.3204
1048     ILE-HG2 0.0882
1049     ILE-CD -0.0660
1050     ILE-HD 0.0186
1051     SER-N -0.4157
1052     SER-CA -0.0249
1053     SER-C 0.5973
1054     SER-HN 0.2719
1055     SER-O -0.5679
1056     SER-HA 0.0843
1057     SER-CB 0.2117
1058     SER-HB 0.0352
1059     SER-OG -0.6546
1060     SER-HG 0.4275
1061     THR-N -0.4157
1062     THR-CA -0.0389
1063     THR-C 0.5973
1064     THR-HN 0.2719
1065     THR-O -0.5679
1066     THR-HA 0.1007
1067     THR-CB 0.3654
1068     THR-HB 0.0043
1069     THR-OG1 -0.6761
1070     THR-HG1 0.4102
1071     THR-CG2 -0.2438
1072     THR-HG2 0.0642
1073     CYS-N -0.4157
1074     CYS-CA 0.0213
1075     CYS-C 0.5973
1076     CYS-HN 0.2719
1077     CYS-O -0.5679
1078     CYS-HA 0.1124
1079     CYS-CB -0.1231
1080     CYS-HB 0.1112
1081     CYS-SG -0.3119
1082     CYS-HG 0.1933
1083     CYX-N -0.4157
1084     CYX-CA 0.0429
1085     CYX-C 0.5973
1086     CYX-HN 0.2719
1087     CYX-O -0.5679
1088     CYX-HA 0.0766
1089     CYX-CB -0.0790
1090     CYX-HB 0.0910
1091     CYX-SG -0.1081
1092     PRO-N -0.2548
1093     PRO-CA -0.0266
1094     PRO-C 0.5896
1095     PRO-O -0.5748
1096     PRO-HA 0.0641
1097     PRO-CB -0.0070
1098     PRO-HB 0.0253
1099     PRO-CG 0.0189
1100     PRO-HG 0.0213
1101     PRO-CD 0.0192
1102     PRO-HD 0.0391
1103     PHE-N -0.4157
1104     PHE-CA -0.0024
1105     PHE-C 0.5973
1106     PHE-HN 0.2719
1107     PHE-O -0.5679
1108     PHE-HA 0.0978
1109     PHE-CB -0.0343
1110     PHE-HB 0.0295
1111     PHE-CG 0.0118
1112     PHE-CD -0.1256
1113     PHE-HD 0.1330
1114     PHE-CE -0.1704
1115     PHE-HE 0.1430
1116     PHE-CZ -0.1072
1117     PHE-HZ 0.1297
1118     TYR-N -0.4157
1119     TYR-CA -0.0014
1120     TYR-C 0.5973
1121     TYR-HN 0.2719
1122     TYR-O -0.5679
1123     TYR-HA 0.0876
1124     TYR-CB -0.0152
1125     TYR-HB 0.0295
1126     TYR-CG -0.0011
1127     TYR-CD -0.1906
1128     TYR-HD 0.1699
1129     TYR-CE -0.2341
1130     TYR-HE 0.1656
1131     TYR-CZ 0.3226
1132     TYR-OH -0.5579
1133     TYR-HH 0.3992
1134     TRP-N -0.4157
1135     TRP-CA -0.0275
1136     TRP-C 0.5973
1137     TRP-HN 0.2719
1138     TRP-O -0.5679
1139     TRP-HA 0.1123
1140     TRP-CB -0.0050
1141     TRP-HB 0.0339
1142     TRP-CG -0.1415
1143     TRP-CD1 -0.1638
1144     TRP-HD1 0.2062
1145     TRP-CD2 0.1243
1146     TRP-NE1 -0.3418
1147     TRP-HE1 0.3412
1148     TRP-CE2 0.1380
1149     TRP-CE3 -0.2387
1150     TRP-HE3 0.1700
1151     TRP-CZ2 -0.2601
1152     TRP-HZ2 0.1572
1153     TRP-CZ3 -0.1972
1154     TRP-HZ3 0.1447
1155     TRP-CH2 -0.1134
1156     TRP-HH2 0.1417
1157     HIS-N -0.3479
1158     HIS-CA -0.1354
1159     HIS-C 0.7341
1160     HIS-HN 0.2747
1161     HIS-O -0.5894
1162     HIS-HA 0.1212
1163     HIS-CB -0.0414
1164     HIS-HB 0.0810
1165     HIS-CG -0.0012
1166     HIS-ND1 -0.1513
1167     HIS-HD1 0.3866
1168     HIS-CD2 -0.1141
1169     HIS-HD2 0.2317
1170     HIS-CE1 -0.0170
1171     HIS-HE1 0.2681
1172     HIS-NE2 -0.1718
1173     HIS-HE2 0.3911
1174     HID-N -0.4157
1175     HID-CA 0.0188
1176     HID-C 0.5973
1177     HID-HN 0.2719
1178     HID-O -0.5679
1179     HID-HA 0.0881
1180     HID-CB -0.0462
1181     HID-HB 0.0402
1182     HID-CG -0.0266
1183     HID-ND1 -0.3811
1184     HID-HD1 0.3649
1185     HID-CD2 0.1292
1186     HID-HD2 0.1147
1187     HID-CE1 0.2057
1188     HID-HE1 0.1392
1189     HID-NE2 -0.5727
1190     HIE-N -0.4157
1191     HIE-CA -0.0581
1192     HIE-C 0.5973
1193     HIE-HN 0.2719
1194     HIE-O -0.5679
1195     HIE-HA 0.1360
1196     HIE-CB -0.0074
1197     HIE-HB 0.0367
1198     HIE-CG 0.1868
1199     HIE-ND1 -0.5432
1200     HIE-CD2 -0.2207
1201     HIE-HD2 0.1862
1202     HIE-CE1 0.1635
1203     HIE-HE1 0.1435
1204     HIE-NE2 -0.2795
1205     HIE-HE2 0.3339
1206     ASP-N -0.5163
1207     ASP-CA 0.0381
1208     ASP-C 0.5366
1209     ASP-HN 0.2936
1210     ASP-O -0.5819
1211     ASP-HA 0.0880
1212     ASP-CB -0.0303
1213     ASP-HB -0.0122
1214     ASP-CG 0.7994
1215     ASP-OD -0.8014
1216     ASN-N -0.4157
1217     ASN-CA 0.0143
1218     ASN-C 0.5973
1219     ASN-HN 0.2719
1220     ASN-O -0.5679
1221     ASN-HA 0.1048
1222     ASN-CB -0.2041
1223     ASN-HB 0.0797
1224     ASN-CG 0.7130
1225     ASN-OD1 -0.5931
1226     ASN-ND2 -0.9191
1227     ASN-HD2 0.4196
1228     GLU-N -0.5163
1229     GLU-CA 0.0397
1230     GLU-C 0.5366
1231     GLU-HN 0.2936
1232     GLU-O -0.5819
1233     GLU-HA 0.1105
1234     GLU-CB 0.0560
1235     GLU-HB -0.0173
1236     GLU-CG 0.0136
1237     GLU-HG -0.0425
1238     GLU-CD 0.8054
1239     GLU-OE -0.8188
1240     GLN-N -0.4157
1241     GLN-CA -0.0031
1242     GLN-C 0.5973
1243     GLN-HN 0.2719
1244     GLN-O -0.5679
1245     GLN-HA 0.0850
1246     GLN-CB -0.0036
1247     GLN-HB 0.0171
1248     GLN-CG -0.0645
1249     GLN-HG 0.0352
1250     GLN-CD 0.6951
1251     GLN-OE1 -0.6086
1252     GLN-NE2 -0.9407
1253     GLN-HE2 0.4251
1254     MET-N -0.4157
1255     MET-CA -0.0237
1256     MET-C 0.5973
1257     MET-HN 0.2719
1258     MET-O -0.5679
1259     MET-HA 0.0880
1260     MET-CB 0.0342
1261     MET-HB 0.0241
1262     MET-CG 0.0018
1263     MET-HG 0.0440
1264     MET-SD -0.2737
1265     MET-CE -0.0536
1266     MET-HE 0.0684
1267     LYS-N -0.3479
1268     LYS-CA -0.2400
1269     LYS-C 0.7341
1270     LYS-HN 0.2747
1271     LYS-O -0.5894
1272     LYS-HA 0.1426
1273     LYS-CB -0.0094
1274     LYS-HB 0.0362
1275     LYS-CG 0.0187
1276     LYS-HG 0.0103
1277     LYS-CD -0.0479
1278     LYS-HD 0.0621
1279     LYS-CE -0.0143
1280     LYS-HE 0.1135
1281     LYS-NZ -0.3854
1282     LYS-HZ 0.3400
1283     ARG-N -0.3479
1284     ARG-CA -0.2637
1285     ARG-C 0.7341
1286     ARG-HN 0.2747
1287     ARG-O -0.5894
1288     ARG-HA 0.1560
1289     ARG-CB -0.0007
1290     ARG-HB 0.0327
1291     ARG-CG 0.0390
1292     ARG-HG 0.0285
1293     ARG-CD 0.0486
1294     ARG-HD 0.0687
1295     ARG-NE -0.5295
1296     ARG-HE 0.3456
1297     ARG-CZ 0.8076
1298     ARG-NH -0.8627
1299     ARG-HH 0.4478
1300     ORN-N -0.3479
1301     ORN-CA -0.2400
1302     ORN-C 0.7341
1303     ORN-HN 0.2747
1304     ORN-O -0.5894
1305     ORN-HA 0.1426
1306     ORN-CB 0.0099
1307     ORN-HB 0.0362
1308     ORN-CG -0.0279
1309     ORN-HG 0.0621
1310     ORN-CD -0.0143
1311     ORN-HD 0.1135
1312     ORN-NE -0.3854
1313     ORN-HE 0.3400
1314     MAA-N -0.4157
1315     MAA-CA 0.1032
1316     MAA-C 0.5973
1317     MAA-HN 0.2719
1318     MAA-O -0.5679
1319     MAA-CB -0.2503
1320     MAA-HB 0.0853
1321     PCA-N -0.4157
1322     PCA-CA -0.0371
1323     PCA-C 0.5973
1324     PCA-HN 0.2719
1325     PCA-O -0.5679
1326     PCA-HA 0.0850
1327     PCA-CB -0.0036
1328     PCA-HB 0.0171
1329     PCA-CG -0.0645
1330     PCA-HG 0.0352
1331     PCA-CD 0.6000
1332     PCA-OE -0.5700
1333     FOR-C 0.5500
1334     FOR-H 0.0000
1335     FOR-O -0.5500
1336     ACE-CA -0.3662
1337     ACE-HA 0.1123
1338     ACE-C 0.5972
1339     ACE-O -0.5679
1340     C-Term -0.8400
1341     C-Term 0.4200
1342     N-MeAmide -0.4157
1343     N-MeAmide 0.2719
1344     N-MeAmide -0.1490
1345     N-MeAmide 0.0976
1346     NGLY-N 0.2943
1347     NGLY-CA -0.0100
1348     NGLY-C 0.6163
1349     NGLY-HN 0.1642
1350     NGLY-O -0.5722
1351     NGLY-HA 0.0895
1352     NALA-N 0.1414
1353     NALA-CA 0.1281
1354     NALA-C 0.6163
1355     NALA-HN 0.1997
1356     NALA-O -0.5722
1357     NALA-HA 0.0889
1358     NVAL-N 0.0577
1359     NVAL-CA 0.0023
1360     NVAL-C 0.6163
1361     NVAL-HN 0.2272
1362     NVAL-O -0.5722
1363     NVAL-HA 0.1093
1364     NLEU-N 0.1010
1365     NLEU-CA 0.0343
1366     NLEU-C 0.6123
1367     NLEU-HN 0.2148
1368     NLEU-O -0.5713
1369     NLEU-HA 0.1053
1370     NILE-N 0.0311
1371     NILE-CA 0.0389
1372     NILE-C 0.6123
1373     NILE-HN 0.2329
1374     NILE-O -0.5713
1375     NILE-HA 0.1031
1376     NSER-N 0.1849
1377     NSER-CA 0.0684
1378     NSER-C 0.6163
1379     NSER-HN 0.1898
1380     NSER-O -0.5722
1381     NSER-HA 0.0782
1382     NTHR-N 0.1812
1383     NTHR-CA 0.0332
1384     NTHR-C 0.6163
1385     NTHR-HN 0.1934
1386     NTHR-O -0.5722
1387     NTHR-HA 0.1087
1388     NCYS-N 0.1325
1389     NCYS-CA 0.0978
1390     NCYS-C 0.6123
1391     NCYS-HN 0.2023
1392     NCYS-O -0.5713
1393     NCYS-HA 0.1411
1394     NCYX-N 0.2096
1395     NCYX-CA 0.1138
1396     NCYX-C 0.6163
1397     NCYX-HN 0.1815
1398     NCYX-O -0.5713
1399     NCYX-HA 0.0922
1400     NPRO-N -0.2020
1401     NPRO-CA 0.1589
1402     NPRO-C 0.5260
1403     NPRO-HN 0.3120
1404     NPRO-O -0.5000
1405     NPRO-HA 0.1000
1406     NPRO-CD -0.0120
1407     NPRO-HD 0.1000
1408     NPHE-N 0.1737
1409     NPHE-CA 0.0859
1410     NPHE-C 0.6123
1411     NPHE-HN 0.1921
1412     NPHE-O -0.5713
1413     NPHE-HA 0.1041
1414     NTYR-N 0.1940
1415     NTYR-CA 0.0766
1416     NTYR-C 0.6123
1417     NTYR-HN 0.1873
1418     NTYR-O -0.5713
1419     NTYR-HA 0.0983
1420     NTRP-N 0.1913
1421     NTRP-CA 0.0555
1422     NTRP-C 0.6123
1423     NTRP-HN 0.1888
1424     NTRP-O -0.5713
1425     NTRP-HA 0.1162
1426     NHIS-N 0.2560
1427     NHIS-CA 0.0653
1428     NHIS-C 0.7214
1429     NHIS-HN 0.1704
1430     NHIS-O -0.6013
1431     NHIS-HA 0.1047
1432     NHID-N 0.1542
1433     NHID-CA 0.1126
1434     NHID-C 0.6123
1435     NHID-HN 0.1963
1436     NHID-O -0.5713
1437     NHID-HA 0.0958
1438     NHIE-N 0.1472
1439     NHIE-CA 0.0325
1440     NHIE-C 0.6123
1441     NHIE-HN 0.2016
1442     NHIE-O -0.5713
1443     NHIE-HA 0.1380
1444     NASP-N 0.0782
1445     NASP-CA 0.0326
1446     NASP-C 0.5621
1447     NASP-HN 0.2200
1448     NASP-O -0.5889
1449     NASP-HA 0.1141
1450     NASN-N 0.1801
1451     NASN-CA 0.0811
1452     NASN-C 0.6163
1453     NASN-HN 0.1921
1454     NASN-O -0.5722
1455     NASN-HA 0.1231
1456     NGLU-N 0.0017
1457     NGLU-CA 0.0698
1458     NGLU-C 0.5621
1459     NGLU-HN 0.2391
1460     NGLU-O -0.5889
1461     NGLU-HA 0.1202
1462     NCLN-N 0.1493
1463     NCLN-CA 0.0769
1464     NCLN-C 0.6123
1465     NCLN-HN 0.1996
1466     NCLN-O -0.5713
1467     NCLN-HA 0.1015
1468     NMET-N 0.1592
1469     NMET-CA 0.0429
1470     NMET-C 0.6123
1471     NMET-HN 0.1984
1472     NMET-O -0.5713
1473     NMET-HA 0.1116
1474     NLYS-N 0.0966
1475     NLYS-CA -0.0101
1476     NLYS-C 0.7214
1477     NLYS-HN 0.2165
1478     NLYS-O -0.6013
1479     NLYS-HA 0.1180
1480     NARG-N 0.1305
1481     NARG-CA -0.0359
1482     NARG-C 0.7214
1483     NARG-HN 0.2083
1484     NARG-O -0.6013
1485     NARG-HA 0.1242
1486     NORN-N 0.0966
1487     NORN-CA -0.0101
1488     NORN-C 0.7214
1489     NORN-HN 0.2165
1490     NORN-O -0.6013
1491     NORN-HA 0.1180
1492     NAIB-N 0.1000
1493     NAIB-CA 0.2447
1494     NAIB-C 0.6163
1495     NAIB-HN 0.2000
1496     NAIB-O -0.5722
1497     CGLY-N -0.3821
1498     CGLY-CA -0.2493
1499     CGLY-C 0.7231
1500     CGLY-HN 0.2681
1501     CGLY-OXT -0.7855
1502     CGLY-HA 0.1056
1503     CALA-N -0.3821
1504     CALA-CA -0.1532
1505     CALA-C 0.7731
1506     CALA-HN 0.2681
1507     CALA-OXT -0.8055
1508     CALA-HA 0.1067
1509     CVAL-N -0.3821
1510     CVAL-CA -0.3352
1511     CVAL-C 0.8350
1512     CVAL-HN 0.2681
1513     CVAL-OXT -0.8173
1514     CVAL-HA 0.1438
1515     CLEU-N -0.3821
1516     CLEU-CA -0.2874
1517     CLEU-C 0.8326
1518     CLEU-HN 0.2681
1519     CLEU-OXT -0.8199
1520     CLEU-HA 0.1346
1521     CILE-N -0.3821
1522     CILE-CA -0.3070
1523     CILE-C 0.8343
1524     CILE-HN 0.2681
1525     CILE-OXT -0.8190
1526     CILE-HA 0.1375
1527     CSER-N -0.3821
1528     CSER-CA -0.2563
1529     CSER-C 0.8113
1530     CSER-HN 0.2681
1531     CSER-OXT -0.8132
1532     CSER-HA 0.1304
1533     CTHR-N -0.3821
1534     CTHR-CA -0.2315
1535     CTHR-C 0.7810
1536     CTHR-HN 0.2681
1537     CTHR-OXT -0.8044
1538     CTHR-HA 0.1207
1539     CCYS-N -0.3821
1540     CCYS-CA -0.1598
1541     CCYS-C 0.7497
1542     CCYS-HN 0.2681
1543     CCYS-OXT -0.7981
1544     CCYS-HA 0.1396
1545     CCYX-N -0.3821
1546     CCYX-CA -0.1283
1547     CCYX-C 0.7618
1548     CCYX-HN 0.2681
1549     CCYX-OXT -0.8041
1550     CCYX-HA 0.0938
1551     CPRO-N -0.2802
1552     CPRO-CA -0.1236
1553     CPRO-C 0.6631
1554     CPRO-OXT -0.7697
1555     CPRO-HA 0.0776
1556     CPHE-N -0.3821
1557     CPHE-CA -0.1756
1558     CPHE-C 0.7660
1559     CPHE-HN 0.2681
1560     CPHE-OXT -0.8026
1561     CPHE-HA 0.1098
1562     CTYR-N -0.3821
1563     CTYR-CA -0.1911
1564     CTYR-C 0.7817
1565     CTYR-HN 0.2681
1566     CTYR-OXT -0.8070
1567     CTYR-HA 0.1092
1568     CTRP-N -0.3821
1569     CTRP-CA -0.2064
1570     CTRP-C 0.7658
1571     CTRP-HN 0.2681
1572     CTRP-OXT -0.8011
1573     CTRP-HA 0.1272
1574     CHIS-N -0.3481
1575     CHIS-CA -0.1503
1576     CHIS-C 0.8032
1577     CHIS-HN 0.2764
1578     CHIS-OXT -0.8177
1579     CHIS-HA 0.1115
1580     CHID-N -0.3821
1581     CHID-CA -0.1618
1582     CHID-C 0.7615
1583     CHID-HN 0.2681
1584     CHID-OXT -0.8016
1585     CHID-HA 0.1100
1586     CHIE-N -0.3821
1587     CHIE-CA -0.2661
1588     CHIE-C 0.7916
1589     CHIE-HN 0.2681
1590     CHIE-OXT -0.8065
1591     CHIE-HA 0.1650
1592     CASP-N -0.5192
1593     CASP-CA -0.1810
1594     CASP-C 0.7256
1595     CASP-HN 0.3055
1596     CASP-OXT -0.7887
1597     CASP-HA 0.1046
1598     CASN-N -0.3821
1599     CASN-CA -0.1927
1600     CASN-C 0.8050
1601     CASN-HN 0.2681
1602     CASN-OXT -0.8147
1603     CASN-HA 0.1358
1604     CGLU-N -0.5192
1605     CGLU-CA -0.2000
1606     CGLU-C 0.7420
1607     CGLU-HN 0.3055
1608     CGLU-OXT -0.7930
1609     CGLU-HA 0.1399
1610     CGLN-N -0.3821
1611     CGLN-CA -0.2108
1612     CGLN-C 0.7775
1613     CGLN-HN 0.2681
1614     CGLN-OXT -0.8042
1615     CGLN-HA 0.1232
1616     CMET-N -0.3821
1617     CMET-CA -0.2441
1618     CMET-C 0.8013
1619     CMET-HN 0.2681
1620     CMET-OXT -0.8105
1621     CMET-HA 0.1277
1622     CLYS-N -0.3481
1623     CLYS-CA -0.2964
1624     CLYS-C 0.8488
1625     CLYS-HN 0.2764
1626     CLYS-OXT -0.8252
1627     CLYS-HA 0.1438
1628     CARG-N -0.3481
1629     CARG-CA -0.3117
1630     CARG-C 0.8557
1631     CARG-HN 0.2764
1632     CARG-OXT -0.8266
1633     CARG-HA 0.1447
1634     CORN-N -0.3481
1635     CORN-CA -0.2964
1636     CORN-C 0.8488
1637     CORN-HN 0.2764
1638     CORN-OXT -0.8252
1639     CORN-HA 0.1438
1640     CAIB-N -0.3821
1641     CAIB-CA -0.0572
1642     CAIB-C 0.8000
1643     CAIB-HN 0.2681
1644     CAIB-OXT -0.8200
1645     RA-O5' -0.4989
1646     RA-C5' 0.0558
1647     RA-H5'1 0.0679
1648     RA-H5'2 0.0679
1649     RA-C4' 0.1065
1650     RA-H4' 0.1174
1651     RA-O4' -0.3548
1652     RA-C1' 0.0394
1653     RA-H1' 0.2007
1654     RA-C3' 0.2022
1655     RA-H3' 0.0615
1656     RA-C2' 0.0670
1657     RA-H2'1 0.0972
1658     RA-O2' -0.6139
1659     RA-HO'2 0.4186
1660     RA-O3' -0.5246
1661     RA-N9 -0.0251
1662     RA-C4 0.3053
1663     RA-C5 0.0515
1664     RA-N7 -0.6073
1665     RA-C8 0.2006
1666     RA-N3 -0.6997
1667     RA-C2 0.5875
1668     RA-N1 -0.7615
1669     RA-C6 0.7009
1670     RA-H2 0.0473
1671     RA-N6 -0.9019
1672     RA-H61 0.4115
1673     RA-H62 0.4115
1674     RA-H8 0.1553
1675     RG-O5' -0.4989
1676     RG-C5' 0.0558
1677     RG-H5'1 0.0679
1678     RG-H5'2 0.0679
1679     RG-C4' 0.1065
1680     RG-H4' 0.1174
1681     RG-O4' -0.3548
1682     RG-C1' 0.0191
1683     RG-H1' 0.2006
1684     RG-C3' 0.2022
1685     RG-H3' 0.0615
1686     RG-C2' 0.0670
1687     RG-H2'1 0.0972
1688     RG-O2' -0.6139
1689     RG-HO'2 0.4186
1690     RG-O3' -0.5246
1691     RG-N9 0.0492
1692     RG-C4 0.1222
1693     RG-C5 0.1744
1694     RG-N7 -0.5709
1695     RG-C8 0.1374
1696     RG-N3 -0.6323
1697     RG-C2 0.7657
1698     RG-N1 -0.4787
1699     RG-C6 0.4770
1700     RG-H1 0.3424
1701     RG-N2 -0.9672
1702     RG-H21 0.4364
1703     RG-H22 0.4364
1704     RG-O6 -0.5597
1705     RG-H8 0.1640
1706     RC-O5' -0.4989
1707     RC-C5' 0.0558
1708     RC-H5'1 0.0679
1709     RC-H5'2 0.0679
1710     RC-C4' 0.1065
1711     RC-H4' 0.1174
1712     RC-O4' -0.3548
1713     RC-C1' 0.0066
1714     RC-H1' 0.2029
1715     RC-C3' 0.2022
1716     RC-H3' 0.0615
1717     RC-C2' 0.0670
1718     RC-H2'1 0.0972
1719     RC-O2' -0.6139
1720     RC-HO'2 0.4186
1721     RC-O3' -0.5246
1722     RC-N1 -0.0484
1723     RC-C2 0.7538
1724     RC-N3 -0.7584
1725     RC-C4 0.8185
1726     RC-C5 -0.5215
1727     RC-C6 0.0053
1728     RC-O2 -0.6252
1729     RC-N4 -0.9530
1730     RC-H41 0.4234
1731     RC-H42 0.4234
1732     RC-H5 0.1928
1733     RC-H6 0.1958
1734     RU-O5' -0.4989
1735     RU-C5' 0.0558
1736     RU-H5'1 0.0679
1737     RU-H5'2 0.0679
1738     RU-C4' 0.1065
1739     RU-H4' 0.1174
1740     RU-O4' -0.3548
1741     RU-C1' 0.0674
1742     RU-H1' 0.1824
1743     RU-C3' 0.2022
1744     RU-H3' 0.0615
1745     RU-C2' 0.0670
1746     RU-H2'1 0.0972
1747     RU-O2' -0.6139
1748     RU-HO'2 0.4186
1749     RU-O3' -0.5246
1750     RU-N1 0.0418
1751     RU-C2 0.4687
1752     RU-N3 -0.3549
1753     RU-C4 0.5952
1754     RU-C5 -0.3635
1755     RU-C6 -0.1126
1756     RU-O2 -0.5477
1757     RU-H3 0.3154
1758     RU-O4 -0.5761
1759     RU-H5 0.1811
1760     RU-H6 0.2188
1761     DA-O5' -0.4954
1762     DA-C5' -0.0069
1763     DA-H5'1 0.0754
1764     DA-H5'2 0.0754
1765     DA-C4' 0.1629
1766     DA-H4' 0.1176
1767     DA-O4' -0.3691
1768     DA-C1' 0.0431
1769     DA-H1' 0.1838
1770     DA-C3' 0.0713
1771     DA-H3' 0.0985
1772     DA-C2' -0.0854
1773     DA-H2'1 0.0718
1774     DA-H2'2 0.0718
1775     DA-O3' -0.5232
1776     DA-N9 -0.0268
1777     DA-C4 0.3800
1778     DA-C5 0.0725
1779     DA-N7 -0.6175
1780     DA-C8 0.1607
1781     DA-N3 -0.7417
1782     DA-C2 0.5716
1783     DA-N1 -0.7624
1784     DA-C6 0.6897
1785     DA-H2 0.0598
1786     DA-N6 -0.9123
1787     DA-H61 0.4167
1788     DA-H62 0.4167
1789     DA-H8 0.1877
1790     DG-O5' -0.4954
1791     DG-C5' -0.0069
1792     DG-H5'1 0.0754
1793     DG-H5'2 0.0754
1794     DG-C4' 0.1629
1795     DG-H4' 0.1176
1796     DG-O4' -0.3691
1797     DG-C1' 0.0358
1798     DG-H1' 0.1746
1799     DG-C3' 0.0713
1800     DG-H3' 0.0985
1801     DG-C2' -0.0854
1802     DG-H2'1 0.0718
1803     DG-H2'2 0.0718
1804     DG-O3' -0.5232
1805     DG-N9 0.0577
1806     DG-C4 0.1814
1807     DG-C5 0.1991
1808     DG-N7 -0.5725
1809     DG-C8 0.0736
1810     DG-N3 -0.6636
1811     DG-C2 0.7432
1812     DG-N1 -0.5053
1813     DG-C6 0.4918
1814     DG-H1 0.3520
1815     DG-N2 -0.9230
1816     DG-H21 0.4235
1817     DG-H22 0.4235
1818     DG-O6 -0.5699
1819     DG-H8 0.1997
1820     DC-O5' -0.4954
1821     DC-C5' -0.0069
1822     DC-H5'1 0.0754
1823     DC-H5'2 0.0754
1824     DC-C4' 0.1629
1825     DC-H4' 0.1176
1826     DC-O4' -0.3691
1827     DC-C1' -0.0116
1828     DC-H1' 0.1963
1829     DC-C3' 0.0713
1830     DC-H3' 0.0985
1831     DC-C2' -0.0854
1832     DC-H2'1 0.0718
1833     DC-H2'2 0.0718
1834     DC-O3' -0.5232
1835     DC-N1 -0.0339
1836     DC-C2 0.7959
1837     DC-N3 -0.7748
1838     DC-C4 0.8439
1839     DC-C5 -0.5222
1840     DC-C6 -0.0183
1841     DC-O2 -0.6548
1842     DC-N4 -0.9773
1843     DC-H41 0.4314
1844     DC-H42 0.4314
1845     DC-H5 0.1863
1846     DC-H6 0.2293
1847     DT-O5' -0.4954
1848     DT-C5' -0.0069
1849     DT-H5'1 0.0754
1850     DT-H5'2 0.0754
1851     DT-C4' 0.1629
1852     DT-H4' 0.1176
1853     DT-O4' -0.3691
1854     DT-C1' 0.0680
1855     DT-H1' 0.1804
1856     DT-C3' 0.0713
1857     DT-H3' 0.0985
1858     DT-C2' -0.0854
1859     DT-H2'1 0.0718
1860     DT-H2'2 0.0718
1861     DT-O3' -0.5232
1862     DT-N1 -0.0239
1863     DT-C2 0.5677
1864     DT-N3 -0.4340
1865     DT-C4 0.5194
1866     DT-C5 0.0025
1867     DT-C6 -0.2209
1868     DT-O2 -0.5881
1869     DT-H3 0.3420
1870     DT-O4 -0.5563
1871     DT-C7 -0.2269
1872     DT-H7 0.0770
1873     DT-H6 0.2607
1874     R-Phosphodiester 1.1662
1875     R-Phosphodiester -0.7760
1876     R5H-O5' -0.6223
1877     R5H-H5T 0.4295
1878     R5P-O5' -0.6328
1879     R5P-P 0.9000
1880     R5P-OP -0.8200
1881     R3H-O3' -0.6541
1882     R3H-H3T 0.4376
1883     R3P-O3' -0.6565
1884     R3P-P 0.9000
1885     R3P-OP -0.8200
1886     D-Phosphodiester 1.1659
1887     D-Phosphodiester -0.7761
1888     D5H-O5' -0.6318
1889     D5H-H5T 0.4422
1890     D5P-O5' -0.6296
1891     D5P-P 0.9000
1892     D5P-OP -0.8200
1893     D3H-O3' -0.6549
1894     D3H-H3T 0.4396
1895     D3P-O3' -0.6553
1896     D3P-P 0.9000
1897     D3P-OP -0.8200
1898     TIP3P -0.834
1899     TIP3P 0.417
1900 gezelter 3523 O_TIP3P -0.834
1901     O_SPCE -0.8476
1902     O_SPC -0.82
1903     H_TIP3P 0.417
1904     H_TIP4P 0.520
1905     H_TIP4P-Ew 0.52422
1906     H_TIP5P 0.241
1907     H_SPCE 0.4238
1908     H_SPC 0.42
1909     EP_TIP4P -1.040
1910     EP_TIP4P-Ew -1.04844
1911     EP_TIP5P -0.241
1912 gezelter 3425 Li+ 1.000
1913     Na+ 1.000
1914     K+ 1.000
1915     Rb+ 1.000
1916     Cs+ 1.000
1917     Mg+2 2.000
1918     Ca+2 2.000
1919     Zn+2 2.000
1920     Cl- -1.000
1921     end ChargeAtomTypes
1922    
1923    
1924    
1925     begin LennardJonesAtomTypes
1926     //name epsilon sigma
1927     CT 0.109400 3.399670
1928     C 0.086000 3.399670
1929     CA 0.086000 3.399670
1930     CM 0.086000 3.399670
1931     CC 0.086000 3.399670
1932     CV 0.086000 3.399670
1933     CW 0.086000 3.399670
1934     CR 0.086000 3.399670
1935     CB 0.086000 3.399670
1936     C* 0.086000 3.399670
1937     CN 0.086000 3.399670
1938     CK 0.086000 3.399670
1939     CQ 0.086000 3.399670
1940     N 0.170000 3.249999
1941     NA 0.170000 3.249999
1942     NB 0.170000 3.249999
1943     NC 0.170000 3.249999
1944     N* 0.170000 3.249999
1945     N2 0.170000 3.249999
1946     N3 0.170000 3.340870
1947     OW 0.152000 3.150752
1948     OH 0.210400 3.066473
1949     OS 0.170000 3.000012
1950     O 0.210000 2.959922
1951     O2 0.210000 2.959922
1952     S 0.250000 3.563595
1953     SH 0.250000 3.563595
1954     P 0.200000 3.741775
1955     H 0.015700 1.069078
1956     HW 0.000000 0.000178
1957     HO 0.000000 0.000178
1958     HS 0.015700 1.069078
1959     HA 0.015000 2.599642
1960     HC 0.015700 2.649533
1961     H1 0.015700 2.471353
1962     H2 0.015700 2.293173
1963     H3 0.015700 2.114994
1964     HP 0.015700 1.959977
1965     H4 0.015000 2.510553
1966     H5 0.015000 2.421463
1967     Li+ 0.018300 2.025904
1968     Na+ 0.002770 3.328398
1969     K+ 0.000328 4.736018
1970     Rb+ 0.000170 5.266993
1971     Cs+ 0.000081 6.049202
1972     Mg+ 0.894700 1.412253
1973     Ca+ 0.459789 3.052397
1974     Zn+ 0.012500 1.959977
1975     Cl- 0.100000 4.401040
1976     end LennardJonesAtomTypes
1977    
1978    
1979     begin BondTypes
1980     //Atom1 Atom2 Harmonic b0 kb (kcal/mol)
1981     CT CT Harmonic 1.526000 310.000000
1982     CT C Harmonic 1.522000 317.000000
1983     CT CA Harmonic 1.510000 317.000000
1984     CT CM Harmonic 1.510000 317.000000
1985     CT CC Harmonic 1.504000 317.000000
1986     CT C* Harmonic 1.495000 317.000000
1987     CT N Harmonic 1.449000 337.000000
1988     CT N* Harmonic 1.475000 337.000000
1989     CT N2 Harmonic 1.463000 337.000000
1990     CT N3 Harmonic 1.471000 367.000000
1991     CT OH Harmonic 1.410000 320.000000
1992     CT OS Harmonic 1.410000 320.000000
1993     CT S Harmonic 1.810000 227.000000
1994     CT SH Harmonic 1.810000 237.000000
1995     CT HC Harmonic 1.090000 340.000000
1996     CT H1 Harmonic 1.090000 340.000000
1997     CT H2 Harmonic 1.090000 340.000000
1998     CT H3 Harmonic 1.090000 340.000000
1999     CT HP Harmonic 1.090000 340.000000
2000     C CA Harmonic 1.409000 469.000000
2001     C CM Harmonic 1.444000 410.000000
2002     C CB Harmonic 1.419000 447.000000
2003     C N Harmonic 1.335000 490.000000
2004     C NA Harmonic 1.388000 418.000000
2005     C NC Harmonic 1.358000 457.000000
2006     C N* Harmonic 1.383000 424.000000
2007     C O Harmonic 1.229000 570.000000
2008     C O2 Harmonic 1.250000 656.000000
2009     CA CA Harmonic 1.400000 469.000000
2010     CA CM Harmonic 1.433000 427.000000
2011     CA CB Harmonic 1.404000 469.000000
2012     CA CN Harmonic 1.400000 469.000000
2013     CA NA Harmonic 1.381000 427.000000
2014     CA NC Harmonic 1.339000 483.000000
2015     CA N2 Harmonic 1.340000 481.000000
2016     CA OH Harmonic 1.364000 450.000000
2017     CA HA Harmonic 1.080000 367.000000
2018     CA H4 Harmonic 1.080000 367.000000
2019     CM CM Harmonic 1.350000 549.000000
2020     CM N* Harmonic 1.365000 448.000000
2021     CM HA Harmonic 1.080000 367.000000
2022     CM H4 Harmonic 1.080000 367.000000
2023     CM H5 Harmonic 1.080000 367.000000
2024     CC CV Harmonic 1.375000 512.000000
2025     CC CW Harmonic 1.371000 518.000000
2026     CC NA Harmonic 1.385000 422.000000
2027     CC NB Harmonic 1.394000 410.000000
2028     CV NB Harmonic 1.394000 410.000000
2029     CV H4 Harmonic 1.080000 367.000000
2030     CW C* Harmonic 1.352000 546.000000
2031     CW NA Harmonic 1.381000 427.000000
2032     CW H4 Harmonic 1.080000 367.000000
2033     CR NA Harmonic 1.343000 477.000000
2034     CR NB Harmonic 1.335000 488.000000
2035     CR H5 Harmonic 1.080000 367.000000
2036     CB CB Harmonic 1.370000 520.000000
2037     CB C* Harmonic 1.459000 388.000000
2038     CB CN Harmonic 1.419000 447.000000
2039     CB NB Harmonic 1.391000 414.000000
2040     CB NC Harmonic 1.354000 461.000000
2041     CB N* Harmonic 1.374000 436.000000
2042     C* HC Harmonic 1.080000 367.000000
2043     CN NA Harmonic 1.380000 428.000000
2044     CK NB Harmonic 1.304000 529.000000
2045     CK N* Harmonic 1.371000 440.000000
2046     CK H5 Harmonic 1.080000 367.000000
2047     CQ NC Harmonic 1.324000 502.000000
2048     CQ H5 Harmonic 1.080000 367.000000
2049     N H Harmonic 1.010000 434.000000
2050     NA H Harmonic 1.010000 434.000000
2051     N* H Harmonic 1.010000 434.000000
2052     N2 H Harmonic 1.010000 434.000000
2053     N3 H Harmonic 1.010000 434.000000
2054     OW HW Harmonic 0.957200 553.000000
2055     OH P Harmonic 1.610000 230.000000
2056     OH HO Harmonic 0.960000 553.000000
2057     OS P Harmonic 1.610000 230.000000
2058     OS HO Harmonic 0.960000 553.000000
2059     O2 P Harmonic 1.480000 525.000000
2060     S S Harmonic 2.038000 166.000000
2061     SH HS Harmonic 1.336000 274.000000
2062     HW HW Harmonic 1.513600 553.000000
2063     end BondType
2064    
2065    
2066     begin BendTypes
2067     //Atom1 Atom2 Atom3 Harmonic Theta Ktheta
2068     CT CT CT Harmonic 109.500000 80.000000
2069     CT CT C Harmonic 111.100000 126.000000
2070     CT CT CA Harmonic 114.000000 126.000000
2071     CT CT CC Harmonic 113.100000 126.000000
2072     CT CT C* Harmonic 115.600000 126.000000
2073     CT CT N Harmonic 109.700000 160.000000
2074     CT CT N* Harmonic 109.500000 100.000000
2075     CT CT N2 Harmonic 111.200000 160.000000
2076     CT CT N3 Harmonic 111.200000 160.000000
2077     CT CT OH Harmonic 109.500000 100.000000
2078     CT CT OS Harmonic 109.500000 100.000000
2079     CT CT S Harmonic 114.700000 100.000000
2080     CT CT SH Harmonic 108.600000 100.000000
2081     CT CT HC Harmonic 109.500000 100.000000
2082     CT CT H1 Harmonic 109.500000 100.000000
2083     CT CT H2 Harmonic 109.500000 100.000000
2084     CT CT HP Harmonic 109.500000 100.000000
2085     C CT N Harmonic 110.100000 126.000000
2086     C CT N3 Harmonic 111.200000 160.000000
2087     C CT HC Harmonic 109.500000 100.000000
2088     C CT H1 Harmonic 109.500000 100.000000
2089     C CT HP Harmonic 109.500000 100.000000
2090     CA CT HC Harmonic 109.500000 100.000000
2091     CM CT HC Harmonic 109.500000 100.000000
2092     CC CT HC Harmonic 109.500000 100.000000
2093     C* CT HC Harmonic 109.500000 100.000000
2094     N CT H1 Harmonic 109.500000 100.000000
2095     N* CT OS Harmonic 109.500000 100.000000
2096     N* CT H1 Harmonic 109.500000 100.000000
2097     N* CT H2 Harmonic 109.500000 100.000000
2098     N2 CT H1 Harmonic 109.500000 100.000000
2099     N3 CT H1 Harmonic 109.500000 100.000000
2100     N3 CT HP Harmonic 109.500000 100.000000
2101     OH CT H1 Harmonic 109.500000 100.000000
2102     OS CT H1 Harmonic 109.500000 100.000000
2103     OS CT H2 Harmonic 109.500000 100.000000
2104     S CT H1 Harmonic 109.500000 100.000000
2105     SH CT H1 Harmonic 109.500000 100.000000
2106     HC CT HC Harmonic 109.500000 70.000000
2107     H1 CT H1 Harmonic 109.500000 70.000000
2108     H2 CT H2 Harmonic 109.500000 70.000000
2109     HP CT HP Harmonic 109.500000 70.000000
2110     CT C N Harmonic 116.600000 140.000000
2111     CT C O Harmonic 120.400000 160.000000
2112     CT C O2 Harmonic 117.000000 140.000000
2113     CA C CA Harmonic 120.000000 126.000000
2114     CM C NA Harmonic 114.100000 140.000000
2115     CM C O Harmonic 125.300000 160.000000
2116     CB C NA Harmonic 111.300000 140.000000
2117     CB C O Harmonic 128.800000 160.000000
2118     N C O Harmonic 122.900000 160.000000
2119     NA C N* Harmonic 115.400000 140.000000
2120     NA C O Harmonic 120.600000 160.000000
2121     NC C N* Harmonic 118.600000 140.000000
2122     NC C O Harmonic 122.500000 160.000000
2123     N* C O Harmonic 120.900000 160.000000
2124     O C O Harmonic 126.000000 160.000000
2125     O2 C O2 Harmonic 126.000000 160.000000
2126     CT CA CA Harmonic 120.000000 140.000000
2127     C CA CA Harmonic 120.000000 126.000000
2128     C CA HA Harmonic 120.000000 100.000000
2129     CA CA CA Harmonic 120.000000 126.000000
2130     CA CA CB Harmonic 120.000000 126.000000
2131     CA CA CN Harmonic 120.000000 126.000000
2132     CA CA OH Harmonic 120.000000 140.000000
2133     CA CA HA Harmonic 120.000000 100.000000
2134     CA CA H4 Harmonic 120.000000 100.000000
2135     CM CA NC Harmonic 121.500000 140.000000
2136     CM CA N2 Harmonic 120.100000 140.000000
2137     CB CA NC Harmonic 117.300000 140.000000
2138     CB CA N2 Harmonic 123.500000 140.000000
2139     CB CA HA Harmonic 120.000000 100.000000
2140     CB CA H4 Harmonic 120.000000 100.000000
2141     CN CA HA Harmonic 120.000000 100.000000
2142     NA CA NC Harmonic 123.300000 140.000000
2143     NA CA N2 Harmonic 116.000000 140.000000
2144     NC CA N2 Harmonic 119.300000 140.000000
2145     N2 CA N2 Harmonic 120.000000 140.000000
2146     CT CM C Harmonic 119.700000 140.000000
2147     CT CM CM Harmonic 119.700000 140.000000
2148     C CM CM Harmonic 120.700000 126.000000
2149     C CM HA Harmonic 119.700000 100.000000
2150     C CM H4 Harmonic 119.700000 100.000000
2151     CA CM CM Harmonic 117.000000 126.000000
2152     CA CM HA Harmonic 123.300000 100.000000
2153     CA CM H4 Harmonic 123.300000 100.000000
2154     CM CM N* Harmonic 121.200000 140.000000
2155     CM CM HA Harmonic 119.700000 100.000000
2156     CM CM H4 Harmonic 119.700000 100.000000
2157     N* CM H4 Harmonic 119.100000 100.000000
2158     CT CC CV Harmonic 120.000000 140.000000
2159     CT CC CW Harmonic 120.000000 140.000000
2160     CT CC NA Harmonic 120.000000 140.000000
2161     CT CC NB Harmonic 120.000000 140.000000
2162     CV CC NA Harmonic 120.000000 140.000000
2163     CW CC NA Harmonic 120.000000 140.000000
2164     CW CC NB Harmonic 120.000000 140.000000
2165     CC CV NB Harmonic 120.000000 140.000000
2166     CC CV H4 Harmonic 120.000000 100.000000
2167     NB CV H4 Harmonic 120.000000 100.000000
2168     CC CW NA Harmonic 120.000000 140.000000
2169     CC CW H4 Harmonic 120.000000 100.000000
2170     C* CW NA Harmonic 108.700000 140.000000
2171     C* CW H4 Harmonic 120.000000 100.000000
2172     NA CW H4 Harmonic 120.000000 100.000000
2173     NA CR NA Harmonic 120.000000 140.000000
2174     NA CR NB Harmonic 120.000000 140.000000
2175     NA CR H5 Harmonic 120.000000 100.000000
2176     NB CR H5 Harmonic 120.000000 100.000000
2177     C CB CB Harmonic 119.200000 126.000000
2178     C CB NB Harmonic 130.000000 140.000000
2179     CA CB CB Harmonic 117.300000 126.000000
2180     CA CB C* Harmonic 134.900000 126.000000
2181     CA CB CN Harmonic 116.200000 126.000000
2182     CA CB NB Harmonic 132.400000 140.000000
2183     CB CB NB Harmonic 110.400000 140.000000
2184     CB CB NC Harmonic 127.700000 140.000000
2185     CB CB N* Harmonic 106.200000 140.000000
2186     C* CB CN Harmonic 108.800000 126.000000
2187     NC CB N* Harmonic 126.200000 140.000000
2188     CT C* CW Harmonic 125.000000 140.000000
2189     CT C* CB Harmonic 128.600000 140.000000
2190     CW C* CB Harmonic 106.400000 126.000000
2191     CA CN CB Harmonic 122.700000 126.000000
2192     CA CN NA Harmonic 132.800000 140.000000
2193     CB CN NA Harmonic 104.400000 140.000000
2194     NB CK N* Harmonic 113.900000 140.000000
2195     NB CK H5 Harmonic 123.050000 100.000000
2196     N* CK H5 Harmonic 123.050000 100.000000
2197     NC CQ NC Harmonic 129.100000 140.000000
2198     NC CQ H5 Harmonic 115.450000 100.000000
2199     CT N CT Harmonic 118.000000 100.000000
2200     CT N C Harmonic 121.900000 100.000000
2201     CT N H Harmonic 118.040000 100.000000
2202     C N H Harmonic 120.000000 100.000000
2203     H N H Harmonic 120.000000 70.000000
2204     C NA C Harmonic 126.400000 140.000000
2205     C NA CA Harmonic 125.200000 140.000000
2206     C NA H Harmonic 116.800000 100.000000
2207     CA NA H Harmonic 118.000000 100.000000
2208     CC NA CR Harmonic 120.000000 140.000000
2209     CC NA H Harmonic 120.000000 100.000000
2210     CW NA CR Harmonic 120.000000 140.000000
2211     CW NA CN Harmonic 111.600000 140.000000
2212     CW NA H Harmonic 120.000000 100.000000
2213     CR NA H Harmonic 120.000000 100.000000
2214     CN NA H Harmonic 123.100000 100.000000
2215     CC NB CR Harmonic 117.000000 140.000000
2216     CV NB CR Harmonic 117.000000 140.000000
2217     CB NB CK Harmonic 103.800000 140.000000
2218     C NC CA Harmonic 120.500000 140.000000
2219     CA NC CB Harmonic 112.200000 140.000000
2220     CA NC CQ Harmonic 118.600000 140.000000
2221     CB NC CQ Harmonic 111.000000 140.000000
2222     CT N* C Harmonic 117.600000 140.000000
2223     CT N* CM Harmonic 121.200000 140.000000
2224     CT N* CB Harmonic 125.800000 140.000000
2225     CT N* CK Harmonic 128.800000 140.000000
2226     C N* CM Harmonic 121.600000 140.000000
2227     C N* H Harmonic 119.200000 100.000000
2228     CM N* H Harmonic 121.200000 100.000000
2229     CB N* CK Harmonic 105.400000 140.000000
2230     CB N* H Harmonic 125.800000 100.000000
2231     CK N* H Harmonic 128.800000 100.000000
2232     CT N2 CA Harmonic 123.200000 100.000000
2233     CT N2 H Harmonic 118.400000 100.000000
2234     CA N2 H Harmonic 120.000000 100.000000
2235     H N2 H Harmonic 120.000000 70.000000
2236     CT N3 CT Harmonic 109.500000 100.000000
2237     CT N3 H Harmonic 109.500000 100.000000
2238     H N3 H Harmonic 109.500000 70.000000
2239     HW OW HW Harmonic 104.520000 200.000000
2240     CT OH HO Harmonic 108.500000 110.000000
2241     CA OH HO Harmonic 113.000000 100.000000
2242     P OH HO Harmonic 108.500000 90.000000
2243     CT OS CT Harmonic 109.500000 120.000000
2244     CT OS P Harmonic 120.500000 200.000000
2245     P OS P Harmonic 120.500000 200.000000
2246     CT S CT Harmonic 98.900000 124.000000
2247     CT S S Harmonic 103.700000 136.000000
2248     CT SH HS Harmonic 96.000000 86.000000
2249     HS SH HS Harmonic 92.070000 70.000000
2250     OH P OS Harmonic 102.600000 90.000000
2251     OH P O2 Harmonic 108.230000 90.000000
2252     OS P OS Harmonic 102.600000 90.000000
2253     OS P O2 Harmonic 108.230000 200.000000
2254     O2 P O2 Harmonic 119.900000 280.000000
2255     OW HW HW Harmonic 127.740000 0.000000
2256     end BendTypes
2257    
2258    
2259     begin TorsionTypes
2260     //Atom1 Atom2 Atom3 Atom4 Charmm Kchi n delta [Kchi n delta]
2261     CT CT CT CT Charmm 0.200000 1 180.000000 0.25 2 180 0.18 3 0
2262     CT CT CT C Charmm 0.156000 3 0.000000
2263     CT CT CT N Charmm 0.156000 3 0.000000
2264     CT CT CT N* Charmm 0.156000 3 0.000000
2265     CT CT CT N2 Charmm 0.156000 3 0.000000
2266     CT CT CT N3 Charmm 0.156000 3 0.000000
2267     CT CT CT OH Charmm 0.156000 3 0.000000
2268     CT CT CT OS Charmm 0.156000 3 0.000000
2269     CT CT CT S Charmm 0.156000 3 0.000000
2270     CT CT CT HC Charmm 0.160000 3 0.000000
2271     CT CT CT H1 Charmm 0.156000 3 0.000000
2272     CT CT CT H2 Charmm 0.156000 3 0.000000
2273     CT CT CT HP Charmm 0.156000 3 0.000000
2274     C CT CT C Charmm 0.156000 3 0.000000
2275     C CT CT CA Charmm 0.156000 3 0.000000
2276     C CT CT CC Charmm 0.156000 3 0.000000
2277     C CT CT C* Charmm 0.156000 3 0.000000
2278     C CT CT N Charmm 0.156000 3 0.000000
2279     C CT CT N3 Charmm 0.156000 3 0.000000
2280     C CT CT OH Charmm 0.156000 3 0.000000
2281     C CT CT S Charmm 0.156000 3 0.000000
2282     C CT CT SH Charmm 0.156000 3 0.000000
2283     C CT CT HC Charmm 0.156000 3 0.000000
2284     C CT CT H1 Charmm 0.156000 3 0.000000
2285     C CT CT HP Charmm 0.156000 3 0.000000
2286     CA CT CT N Charmm 0.156000 3 0.000000
2287     CA CT CT N3 Charmm 0.156000 3 0.000000
2288     CA CT CT H1 Charmm 0.156000 3 0.000000
2289     CA CT CT HP Charmm 0.156000 3 0.000000
2290     CC CT CT N Charmm 0.156000 3 0.000000
2291     CC CT CT N3 Charmm 0.156000 3 0.000000
2292     CC CT CT H1 Charmm 0.156000 3 0.000000
2293     CC CT CT HP Charmm 0.156000 3 0.000000
2294     C* CT CT N Charmm 0.156000 3 0.000000
2295     C* CT CT N3 Charmm 0.156000 3 0.000000
2296     C* CT CT H1 Charmm 0.156000 3 0.000000
2297     C* CT CT HP Charmm 0.156000 3 0.000000
2298     N CT CT OH Charmm 0.156000 3 0.000000
2299     N CT CT S Charmm 0.156000 3 0.000000
2300     N CT CT SH Charmm 0.156000 3 0.000000
2301     N CT CT HC Charmm 0.156000 3 0.000000
2302     N CT CT H1 Charmm 0.156000 3 0.000000
2303     N* CT CT OH Charmm 0.156000 3 0.000000
2304     N* CT CT HC Charmm 0.156000 3 0.000000
2305     N* CT CT H1 Charmm 0.156000 3 0.000000
2306     N2 CT CT HC Charmm 0.156000 3 0.000000
2307     N3 CT CT OH Charmm 0.156000 3 0.000000
2308     N3 CT CT S Charmm 0.156000 3 0.000000
2309     N3 CT CT SH Charmm 0.156000 3 0.000000
2310     N3 CT CT HC Charmm 0.156000 3 0.000000
2311     N3 CT CT H1 Charmm 0.156000 3 0.000000
2312     OH CT CT N* Charmm 0.156000 3 0.000000
2313     OH CT CT OH Charmm 0.144000 3 0.000000 1.175 2 0
2314     OH CT CT OS Charmm 0.144000 3 0.000000 1.175 2 0
2315     OH CT CT HC Charmm 0.156000 3 0.000000 0.25 1 0
2316     OH CT CT H1 Charmm 0.156000 3 0.000000
2317     OH CT CT H2 Charmm 0.156000 3 0.000000
2318     OH CT CT HP Charmm 0.156000 3 0.000000
2319     OS CT CT OS Charmm 0.144000 3 0.000000 1.175 2 0
2320     OS CT CT HC Charmm 0.156000 3 0.000000 0.25 1 0
2321     OS CT CT H1 Charmm 0.156000 3 0.000000
2322     S CT CT HC Charmm 0.156000 3 0.000000
2323     S CT CT H1 Charmm 0.156000 3 0.000000
2324     S CT CT HP Charmm 0.156000 3 0.000000
2325     SH CT CT H1 Charmm 0.156000 3 0.000000
2326     SH CT CT HP Charmm 0.156000 3 0.000000
2327     HC CT CT HC Charmm 0.150000 3 0.000000
2328     HC CT CT H1 Charmm 0.156000 3 0.000000
2329     HC CT CT H2 Charmm 0.156000 3 0.000000
2330     HC CT CT HP Charmm 0.156000 3 0.000000
2331     H1 CT CT H1 Charmm 0.156000 3 0.000000
2332     H1 CT CT H2 Charmm 0.156000 3 0.000000
2333     H1 CT CT HP Charmm 0.156000 3 0.000000
2334     CT CT C N Charmm 0.070000 2 0.000000 0.1 4 0
2335     CT CT C O Charmm 0.000000 2 0.000000
2336     CT CT C O2 Charmm 0.000000 2 0.000000
2337     N CT C N Charmm 1.700000 1 180.000000 2.0 2 180
2338     N CT C O Charmm 0.000000 2 0.000000
2339     N CT C O2 Charmm 0.000000 2 0.000000
2340     N3 CT C N Charmm 0.000000 2 0.000000
2341     N3 CT C O Charmm 0.000000 2 0.000000
2342     N3 CT C O2 Charmm 0.000000 2 0.000000
2343     HC CT C N Charmm 0.000000 2 0.000000
2344     HC CT C O Charmm 0.800000 1 0.000000 0.08 3 180
2345     HC CT C O2 Charmm 0.000000 2 0.000000
2346     H1 CT C N Charmm 0.000000 2 0.000000
2347     H1 CT C O Charmm 0.800000 1 0.000000 0.08 3 180
2348     H1 CT C O2 Charmm 0.000000 2 0.000000
2349     CT CT CA CA Charmm 0.000000 2 0.000000
2350     HC CT CA CA Charmm 0.000000 2 0.000000
2351     HC CT CM C Charmm 0.000000 3 0.000000
2352     HC CT CM CM Charmm 1.150000 1 0.000000 0.38 3 180
2353     CT CT CC CV Charmm 0.000000 2 0.000000
2354     CT CT CC CW Charmm 0.000000 2 0.000000
2355     CT CT CC NA Charmm 0.000000 2 0.000000
2356     CT CT CC NB Charmm 0.000000 2 0.000000
2357     HC CT CC CV Charmm 0.000000 2 0.000000
2358     HC CT CC CW Charmm 0.000000 2 0.000000
2359     HC CT CC NA Charmm 0.000000 2 0.000000
2360     HC CT CC NB Charmm 0.000000 2 0.000000
2361     CT CT C* CW Charmm 0.000000 2 0.000000
2362     CT CT C* CB Charmm 0.000000 2 0.000000
2363     HC CT C* CW Charmm 0.000000 2 0.000000
2364     HC CT C* CB Charmm 0.000000 2 0.000000
2365     CT CT N CT Charmm 0.000000 2 0.000000
2366     CT CT N C Charmm 0.530000 1 0.000000 0.15 3 180 0.5 4 180
2367     CT CT N H Charmm 0.000000 2 0.000000
2368     C CT N CT Charmm 0.000000 2 0.000000
2369     C CT N C Charmm 0.800000 1 0.000000 0.85 2 180
2370     C CT N H Charmm 0.000000 2 0.000000
2371     H1 CT N CT Charmm 0.000000 2 0.000000
2372     H1 CT N C Charmm 0.000000 2 0.000000
2373     H1 CT N H Charmm 0.000000 2 0.000000
2374     CT CT N* C Charmm 0.000000 2 0.000000
2375     CT CT N* CM Charmm 0.000000 2 0.000000
2376     CT CT N* CB Charmm 0.000000 2 0.000000
2377     CT CT N* CK Charmm 0.000000 2 0.000000
2378     OS CT N* C Charmm 0.000000 2 0.000000
2379     OS CT N* CM Charmm 0.000000 2 180.000000 2.5 1 0
2380     OS CT N* CB Charmm 0.000000 2 0.000000
2381     OS CT N* CK Charmm 0.000000 2 180.000000 2.5 1 0
2382     H2 CT N* C Charmm 0.000000 2 0.000000
2383     H2 CT N* CM Charmm 0.000000 2 0.000000
2384     H2 CT N* CB Charmm 0.000000 2 0.000000
2385     H2 CT N* CK Charmm 0.000000 2 0.000000
2386     CT CT N2 CA Charmm 0.000000 3 0.000000
2387     CT CT N2 H Charmm 0.000000 3 0.000000
2388     H1 CT N2 CA Charmm 0.000000 3 0.000000
2389     H1 CT N2 H Charmm 0.000000 3 0.000000
2390     CT CT N3 CT Charmm 0.156000 3 0.000000
2391     CT CT N3 H Charmm 0.156000 3 0.000000
2392     C CT N3 CT Charmm 0.156000 3 0.000000
2393     C CT N3 H Charmm 0.156000 3 0.000000
2394     H1 CT N3 CT Charmm 0.156000 3 0.000000
2395     H1 CT N3 H Charmm 0.156000 3 0.000000
2396     HP CT N3 CT Charmm 0.156000 3 0.000000
2397     HP CT N3 H Charmm 0.156000 3 0.000000
2398     CT CT OH HO Charmm 0.025000 1 0.000000 0.16 3 0
2399     H1 CT OH HO Charmm 0.167000 3 0.000000
2400     CT CT OS CT Charmm 0.383000 3 0.000000 0.1 2 180
2401     CT CT OS C Charmm 0.383000 3 0.000000 0.8 1 180
2402     CT CT OS P Charmm 0.383000 3 0.000000
2403     N* CT OS CT Charmm 0.383000 3 0.000000 0.65 2 0
2404     OS CT OS CT Charmm 1.350000 1 180.000000 0.85 3 180 0.1 3 0
2405     OS CT OS CT Charmm 0.850000 2 180.000000 0.1 3 0
2406     OS CT OS CT Charmm 0.850000 2 180.000000 0.1 3 0
2407     H1 CT OS CT Charmm 0.383000 3 0.000000
2408     H1 CT OS P Charmm 0.383000 3 0.000000
2409     H2 CT OS CT Charmm 0.383000 3 0.000000
2410     CT CT S CT Charmm 0.333000 3 0.000000
2411     CT CT S S Charmm 0.333000 3 0.000000
2412     H1 CT S CT Charmm 0.333000 3 0.000000
2413     H1 CT S S Charmm 0.333000 3 0.000000
2414     CT CT SH HS Charmm 0.250000 3 0.000000
2415     H1 CT SH HS Charmm 0.250000 3 0.000000
2416     NA C CM CT Charmm 2.175000 2 180.000000
2417     NA C CM CM Charmm 2.175000 2 180.000000
2418     NA C CM HA Charmm 2.175000 2 180.000000
2419     O C CM CT Charmm 2.175000 2 180.000000
2420     O C CM CM Charmm 2.175000 2 180.000000 0.3 3 0
2421     O C CM HA Charmm 2.175000 2 180.000000
2422     NA C CB CB Charmm 3.000000 2 180.000000
2423     NA C CB NB Charmm 3.000000 2 180.000000
2424     O C CB CB Charmm 3.000000 2 180.000000
2425     O C CB NB Charmm 3.000000 2 180.000000
2426     CT C N CT Charmm 2.500000 2 180.000000
2427     CT C N H Charmm 2.500000 2 180.000000
2428     O C N CT Charmm 2.500000 2 180.000000
2429     O C N H Charmm 2.000000 1 0.000000 2.5 2 180
2430     CM C NA C Charmm 1.350000 2 180.000000
2431     CM C NA H Charmm 1.350000 2 180.000000
2432     CB C NA CA Charmm 1.350000 2 180.000000
2433     CB C NA H Charmm 1.350000 2 180.000000
2434     N* C NA C Charmm 1.350000 2 180.000000
2435     N* C NA H Charmm 1.350000 2 180.000000
2436     O C NA C Charmm 1.350000 2 180.000000
2437     O C NA CA Charmm 1.350000 2 180.000000
2438     O C NA H Charmm 1.350000 2 180.000000
2439     N* C NC CA Charmm 4.000000 2 180.000000
2440     O C NC CA Charmm 4.000000 2 180.000000
2441     NA C N* CT Charmm 1.450000 2 180.000000
2442     NA C N* CM Charmm 1.450000 2 180.000000
2443     NC C N* CT Charmm 1.450000 2 180.000000
2444     NC C N* CM Charmm 1.450000 2 180.000000
2445     O C N* CT Charmm 1.450000 2 180.000000
2446     O C N* CM Charmm 1.450000 2 180.000000
2447     O C OH HO Charmm 1.900000 1 0.000000 2.3 2 180
2448     O C OS CT Charmm 1.400000 1 180.000000 2.7 2 180
2449     CT CA CA CA Charmm 3.625000 2 180.000000
2450     CT CA CA HA Charmm 3.625000 2 180.000000
2451     CA CA CA CA Charmm 3.625000 2 180.000000
2452     CA CA CA CB Charmm 3.625000 2 180.000000
2453     CA CA CA CN Charmm 3.625000 2 180.000000
2454     CA CA CA OH Charmm 3.625000 2 180.000000
2455     CA CA CA HA Charmm 3.625000 2 180.000000
2456     CB CA CA HA Charmm 3.625000 2 180.000000
2457     CN CA CA HA Charmm 3.625000 2 180.000000
2458     OH CA CA HA Charmm 3.625000 2 180.000000
2459     HA CA CA HA Charmm 3.625000 2 180.000000
2460     NC CA CM CM Charmm 2.550000 2 180.000000
2461     NC CA CM HA Charmm 2.550000 2 180.000000
2462     N2 CA CM CM Charmm 2.550000 2 180.000000
2463     N2 CA CM HA Charmm 2.550000 2 180.000000
2464     CA CA CB C* Charmm 3.500000 2 180.000000
2465     CA CA CB CN Charmm 3.500000 2 180.000000
2466     NC CA CB CB Charmm 3.500000 2 180.000000
2467     NC CA CB NB Charmm 3.500000 2 180.000000
2468     N2 CA CB CB Charmm 3.500000 2 180.000000
2469     N2 CA CB NB Charmm 3.500000 2 180.000000
2470     HA CA CB C* Charmm 3.500000 2 180.000000
2471     HA CA CB CN Charmm 3.500000 2 180.000000
2472     CA CA CN CB Charmm 3.625000 2 180.000000
2473     CA CA CN NA Charmm 3.625000 2 180.000000
2474     HA CA CN CB Charmm 3.625000 2 180.000000
2475     HA CA CN NA Charmm 3.625000 2 180.000000
2476     NC CA NA C Charmm 1.500000 2 180.000000
2477     NC CA NA H Charmm 1.500000 2 180.000000
2478     N2 CA NA C Charmm 1.500000 2 180.000000
2479     N2 CA NA H Charmm 1.500000 2 180.000000
2480     CM CA NC C Charmm 4.800000 2 180.000000
2481     CB CA NC CQ Charmm 4.800000 2 180.000000
2482     NA CA NC CB Charmm 4.800000 2 180.000000
2483     N2 CA NC C Charmm 4.800000 2 180.000000
2484     N2 CA NC CB Charmm 4.800000 2 180.000000
2485     N2 CA NC CQ Charmm 4.800000 2 180.000000
2486     CM CA N2 H Charmm 2.400000 2 180.000000
2487     CB CA N2 H Charmm 2.400000 2 180.000000
2488     NA CA N2 H Charmm 2.400000 2 180.000000
2489     NC CA N2 H Charmm 2.400000 2 180.000000
2490     N2 CA N2 CT Charmm 2.400000 2 180.000000
2491     N2 CA N2 H Charmm 2.400000 2 180.000000
2492     CA CA OH HO Charmm 0.900000 2 180.000000
2493     CT CM CM CT Charmm 1.900000 1 180.000000 6.65 2 180
2494     CT CM CM N* Charmm 6.650000 2 180.000000
2495     CT CM CM H4 Charmm 6.650000 2 180.000000
2496     C CM CM N* Charmm 6.650000 2 180.000000
2497     C CM CM H4 Charmm 6.650000 2 180.000000
2498     CA CM CM N* Charmm 6.650000 2 180.000000
2499     CA CM CM H4 Charmm 6.650000 2 180.000000
2500     HA CM CM N* Charmm 6.650000 2 180.000000
2501     HA CM CM H4 Charmm 6.650000 2 180.000000
2502     CM CM N* CT Charmm 1.850000 2 180.000000
2503     CM CM N* C Charmm 1.850000 2 180.000000
2504     H4 CM N* CT Charmm 1.850000 2 180.000000
2505     H4 CM N* C Charmm 1.850000 2 180.000000
2506     CT CC CV NB Charmm 5.150000 2 180.000000
2507     CT CC CV H4 Charmm 5.150000 2 180.000000
2508     NA CC CV NB Charmm 5.150000 2 180.000000
2509     NA CC CV H4 Charmm 5.150000 2 180.000000
2510     CT CC CW NA Charmm 5.375000 2 180.000000
2511     CT CC CW H4 Charmm 5.375000 2 180.000000
2512     NA CC CW NA Charmm 5.375000 2 180.000000
2513     NA CC CW H4 Charmm 5.375000 2 180.000000
2514     NB CC CW NA Charmm 5.375000 2 180.000000
2515     NB CC CW H4 Charmm 5.375000 2 180.000000
2516     CT CC NA CR Charmm 1.400000 2 180.000000
2517     CT CC NA H Charmm 1.400000 2 180.000000
2518     CV CC NA CR Charmm 1.400000 2 180.000000
2519     CV CC NA H Charmm 1.400000 2 180.000000
2520     CW CC NA CR Charmm 1.400000 2 180.000000
2521     CW CC NA H Charmm 1.400000 2 180.000000
2522     CT CC NB CR Charmm 2.400000 2 180.000000
2523     CW CC NB CR Charmm 2.400000 2 180.000000
2524     CC CV NB CR Charmm 2.400000 2 180.000000
2525     H4 CV NB CR Charmm 2.400000 2 180.000000
2526     NA CW C* CT Charmm 6.525000 2 180.000000
2527     NA CW C* CB Charmm 6.525000 2 180.000000
2528     H4 CW C* CT Charmm 6.525000 2 180.000000
2529     H4 CW C* CB Charmm 6.525000 2 180.000000
2530     CC CW NA CR Charmm 1.500000 2 180.000000
2531     CC CW NA H Charmm 1.500000 2 180.000000
2532     C* CW NA CN Charmm 1.500000 2 180.000000
2533     C* CW NA H Charmm 1.500000 2 180.000000
2534     H4 CW NA CR Charmm 1.500000 2 180.000000
2535     H4 CW NA CN Charmm 1.500000 2 180.000000
2536     H4 CW NA H Charmm 1.500000 2 180.000000
2537     NA CR NA CC Charmm 2.325000 2 180.000000
2538     NA CR NA CW Charmm 2.325000 2 180.000000
2539     NA CR NA H Charmm 2.325000 2 180.000000
2540     NB CR NA CC Charmm 2.325000 2 180.000000
2541     NB CR NA CW Charmm 2.325000 2 180.000000
2542     NB CR NA H Charmm 2.325000 2 180.000000
2543     H5 CR NA CC Charmm 2.325000 2 180.000000
2544     H5 CR NA CW Charmm 2.325000 2 180.000000
2545     H5 CR NA H Charmm 2.325000 2 180.000000
2546     NA CR NB CC Charmm 5.000000 2 180.000000
2547     NA CR NB CV Charmm 5.000000 2 180.000000
2548     H5 CR NB CC Charmm 5.000000 2 180.000000
2549     H5 CR NB CV Charmm 5.000000 2 180.000000
2550     C CB CB NC Charmm 5.450000 2 180.000000
2551     C CB CB N* Charmm 5.450000 2 180.000000
2552     CA CB CB NC Charmm 5.450000 2 180.000000
2553     CA CB CB N* Charmm 5.450000 2 180.000000
2554     NB CB CB NC Charmm 5.450000 2 180.000000
2555     NB CB CB N* Charmm 5.450000 2 180.000000
2556     CA CB C* CT Charmm 1.675000 2 180.000000
2557     CA CB C* CW Charmm 1.675000 2 180.000000
2558     CN CB C* CT Charmm 1.675000 2 180.000000
2559     CN CB C* CW Charmm 1.675000 2 180.000000
2560     CA CB CN CA Charmm 3.000000 2 180.000000
2561     CA CB CN NA Charmm 3.000000 2 180.000000
2562     C* CB CN CA Charmm 3.000000 2 180.000000
2563     C* CB CN NA Charmm 3.000000 2 180.000000
2564     C CB NB CK Charmm 2.550000 2 180.000000
2565     CA CB NB CK Charmm 2.550000 2 180.000000
2566     CB CB NB CK Charmm 2.550000 2 180.000000
2567     CB CB NC CA Charmm 4.150000 2 180.000000
2568     CB CB NC CQ Charmm 4.150000 2 180.000000
2569     N* CB NC CA Charmm 4.150000 2 180.000000
2570     N* CB NC CQ Charmm 4.150000 2 180.000000
2571     CB CB N* CT Charmm 1.650000 2 180.000000
2572     CB CB N* CK Charmm 1.650000 2 180.000000
2573     NC CB N* CT Charmm 1.650000 2 180.000000
2574     NC CB N* CK Charmm 1.650000 2 180.000000
2575     CA CN NA CW Charmm 1.525000 2 180.000000
2576     CA CN NA H Charmm 1.525000 2 180.000000
2577     CB CN NA CW Charmm 1.525000 2 180.000000
2578     CB CN NA H Charmm 1.525000 2 180.000000
2579     N* CK NB CB Charmm 10.000000 2 180.000000
2580     H5 CK NB CB Charmm 10.000000 2 180.000000
2581     NB CK N* CT Charmm 1.700000 2 180.000000
2582     NB CK N* CB Charmm 1.700000 2 180.000000
2583     H5 CK N* CT Charmm 1.700000 2 180.000000
2584     H5 CK N* CB Charmm 1.700000 2 180.000000
2585     NC CQ NC CA Charmm 6.800000 2 180.000000
2586     NC CQ NC CB Charmm 6.800000 2 180.000000
2587     H5 CQ NC CA Charmm 6.800000 2 180.000000
2588     H5 CQ NC CB Charmm 6.800000 2 180.000000
2589     HO OH P OS Charmm 0.250000 3 0.000000
2590     HO OH P O2 Charmm 0.250000 3 0.000000
2591     CT OS P OH Charmm 0.250000 3 0.000000 1.2 2 0
2592     CT OS P OS Charmm 0.250000 3 0.000000 1.2 2 0
2593     CT OS P O2 Charmm 0.250000 3 0.000000
2594     CT S S CT Charmm 3.500000 2 0.000000 0.6 3 0
2595     end TorsionTypes
2596    
2597    
2598     begin Improper TorsionTypes
2599     CT N C O 10.500000 2 180.000000
2600     CM NA C O 10.500000 2 180.000000
2601     CB NA C O 10.500000 2 180.000000
2602     N* NA C O 10.500000 2 180.000000
2603     CT O2 C O2 10.500000 2 180.000000
2604     CA CA CA CT 1.100000 2 180.000000
2605     CA CA CA OH 1.100000 2 180.000000
2606     CA CA CA HA 1.100000 2 180.000000
2607     CN CA CA HA 1.100000 2 180.000000
2608     NC CM CA N2 1.100000 2 180.000000
2609     CA CB CA HA 1.100000 2 180.000000
2610     CB NC CA N2 1.100000 2 180.000000
2611     NA NC CA N2 1.100000 2 180.000000
2612     N2 N2 CA N2 10.500000 2 180.000000
2613     CM CA CM HA 1.100000 2 180.000000
2614     C CM CM CT 1.100000 2 180.000000
2615     C CM CM HA 1.100000 2 180.000000
2616     N* CM CM H4 1.100000 2 180.000000
2617     NA CV CC CT 1.100000 2 180.000000
2618     NA CW CC CT 1.100000 2 180.000000
2619     NB CW CC CT 1.100000 2 180.000000
2620     CC NB CV H4 1.100000 2 180.000000
2621     CC NA CW H4 1.100000 2 180.000000
2622     C* NA CW H4 1.100000 2 180.000000
2623     NA NA CR H5 1.100000 2 180.000000
2624     NB NA CR H5 1.100000 2 180.000000
2625     NA NB CR H5 1.100000 2 180.000000
2626     CW CB C* CT 1.100000 2 180.000000
2627     NB N* CK H5 1.100000 2 180.000000
2628     NC NC CQ H5 1.100000 2 180.000000
2629     C CT N CT 1.000000 2 180.000000
2630     C CT N H 1.000000 2 180.000000
2631     C H N H 1.000000 2 180.000000
2632     C C NA H 1.000000 2 180.000000
2633     C CA NA H 1.000000 2 180.000000
2634     CR CW NA H 1.000000 2 180.000000
2635     CC CR NA H 1.000000 2 180.000000
2636     CW CN NA H 1.000000 2 180.000000
2637     CM C N* CT 1.000000 2 180.000000
2638     CK CB N* CT 1.000000 2 180.000000
2639     CT CA N2 H 1.000000 2 180.000000
2640     CA H N2 H 1.000000 2 180.000000
2641     end Improper TorsionTypes
2642