* charmm file for rms/distance analyzing of neutral Lys73-md-run
* 

bomlevel -2


READ RTF CARD NAME "~/PARAFILES/top_all22_prot.inp"
READ RTF CARD APPE NAME "~/PARAFILES/PD_1BTL_PAR/sulfate.rtf"
READ RTF CARD APPE NAME "~/PARAFILES/PD_1BTL_PAR/patchresd.rtf"
READ PARA CARD NAME "~/PARAFILES/par_all22_prot.inp"
READ PARA CARD APPE NAME "~/PARAFILES/PD_1BTL_PAR/sulfate.prm"
READ PARA CARD APPE NAME "~/PARAFILES/PD_1BTL_PAR/nlys.prm"
READ PARA CARD APPE NAME "~/PARAFILES/par_hbond.inp"

OPEN READ UNIT 25 CARD NAME "../CONSTRUCT/rel_cut_n.psf"
READ PSF UNIT 25 CARD
OPEN READ UNIT 25 CARD NAME "../CONSTRUCT/rel_cut_n.crd"
READ COOR UNIT 25 CARD 

DEFINE SITE SELE  ATOM TEM1  70 * .or. ATOM TEM1  73 * .or. -
                  ATOM TEM1 130 * .or. ATOM TEM1 132 * .or. -
                  ATOM TEM1 166 * .or. ATOM TEM1 170 * .or. -
                  ATOM TEM1 234 * .or. ATOM TEM1 243 * .or. -
                  ATOM CRWT 297 * .or. ATOM CRWT 404 * END

DONOr REMOve SELE .not. SITE END SHOW
ACCeptors REMOve SELE .not. SITE END SHOW

HBONds BEST CUTHB 4.5 CTOFHB 4.0 CTONHB 3.5 -
  CUTHBA 110.0 CTOFHA 90.0 CTONHA 70.0 
!HBTRim  -1.0

PRINT HBONds

STOP