[xplor-NIH] Re: [kpwu@tel.life.nthu.edu.tw: the input files]
John Kuszewski
John.Kuszewski at cbel.cit.nih.gov
Tue Jul 9 16:48:51 EDT 2002
Skipped content of type multipart/alternative-------------- next part --------------
remark This protocol allows computer to select dimer noes
REMARKS very slow cooling with increase of vdw
! simple example of dipolar coupling contraints
evaluate ($seed=778)
set seed $seed end
!evaluate ($kbbang = 500.0)
!evaluate ($kbbimp = 500.0)
!----------------------------------------------------------------------
! read in the PSF file and initial structure
structure @fbp_domain2.psf @axis_new_2.psf end
param @parallhdg_new.pro @TOPPAR:par_axis_3.pro end
coor @ref.pdb
flags exclude * include bonds angles impr end
mini powell nstep=20 end
!----------------------------------------------------------------------
! set the weights for the experimental energy terms
evaluate ($knoe = 30.0) ! noes
evaluate ($asym = 0.1) ! slope of NOE potential
evaluate ($kcdi = 10.0) ! torsion angles
!----------------------------------------------------------------------
! The next statement makes sure the experimental energies are used in the
! calculation, and switches off the unwanted energy terms.
! note that the NMR torsions are only switched on in the cooling stage
! we include the noncrystallographic symmetry right from the start
!---------------------------------------------------------------------------
! Read experimental restraints
!set message off echo off end
noe
reset
nres = 5000
! set message off echo off end
class all
@long_range_domain2_final.tbl
@short_range_domain2_final.tbl
@helix_hbond_domain2_final.tbl
@sheet_hbond_domain2_final.tbl
@final_inter.tbl
@dna_domain2_tight_final.tbl
end
set echo on message on end
noe
ceiling 1000
averaging all sum
potential all square !soft
scale all $knoe
sqconstant all 1.0
sqexponent all 2
! soexponent all 1
! rswitch all 1.0
! sqoffset all 0.0
! asymptote all 2.0
end
!set message off echo off end
restraints dihed
reset
scale $kcdi
nass = 10000
! set message off echo off end
@talos_new_dihed_domain2_final.tbl !has some psi from GC/families
@chi1_torsion_domain2_final.tbl
! @dihedral_dna_domain2_newx.tbl
@dihed_dna_final.tbl
!set message on echo on end
end
couplings
nres 400
potential harmonic
class phi
degen 1
force 1.0
!set echo off message off end
coefficients 6.98 -1.38 1.72 -60.0
@J_hnha_coup_domain2.tbl
{ class gly !for gly where you don't know stereoassignement
degen 2
force 1.0 0.2
coefficients 6.98 -1.38 1.72 -60.0
@phij_gly_final.tbl
!set echo on message on end
}
end
evaluate ($ksani = 0.01)
!
! sani energies are of the form
! E = k1*deltaAnis**2
! where
! k1 = force constant,
! deltaAnis = calculated Anis - observed Anis
!
! calculated Anis = coef0+coef1*(3*cos(theta)^2-1)+(3/2)*coef2*(sin(theta)^2*cos(2*phi))
!
! coef0 is a constant offset value, coef1 is Da, and coef2 is the rhombicity.
!
sani
nres=400
class 2JNH
force $ksani
potential harmonic
coeff 0.0 -14.5 0.16 !Note these values
!are coeff0, coeff1, and coeff2 in the
!equation above.
@fbp_dipos.tbl
end
evaluate ($rcon = 0.003)
parameters
nbonds
atom
nbxmod 3
wmin = 0.01 ! warning off
cutnb = 4.5 ! nonbonded cutoff
tolerance 0.5
repel= 0.9 ! scale factor for vdW radii = 1 ( L-J radii)
rexp = 2 ! exponents in (r^irex - R0^irex)^rexp
irex = 2
rcon=$rcon ! actually set the vdW weight
end
end
! Fixing the axis using harmonic restraint
! leave out, let both rotate
vector do (refx=x) (all)
vector do (refy=y) (all)
vector do (refz=z) (all)
!vector do (harmonic=20.0) (resid 500 and name OO)
!vector do (harmonic=0.0) (resid 500 and name Z )
!vector do (harmonic=0.0) (resid 500 and name X )
!vector do (harmonic=0.0) (resid 500 and name Y )
!vector do (harmonic=0.0) (not (resid 500))
!restraints harmonic exponent=2 end
!flags include harm end
!constraints fix (resid 500 and name OO) end
constraints fix (resid 500 and name OO) end
evaluate ($cool_steps = 3000)
evaluate ($init_t = 3000.01)
evaluate ($tol = $init_t/1000)
vector do (mass = 100.0) (not resid 500) ! uniform mass for all atoms
vector do (mass = 100.0) (resid 500)
vector do (fbeta = 10.0) (all) ! coupling to heat bath
coor copy end
{* Generate Structures 1 -> 200 *}
evaluate ($count =100)
while ($count < 140)
loop structure
evaluate ($count = $count + 1)
{====>} {*Filename(s) for embedded coordinates.*}
vector do (x=xcomp) (all)
vector do (y=ycomp) (all)
vector do (z=zcomp) (all)
evaluate ($ini_rad = 0.9) evaluate ($fin_rad = 0.80)
evaluate ($ini_con= 0.004) evaluate ($fin_con= 4.0)
evaluate ($ini_ang = 0.4) evaluate ($fin_ang = 1.0)
evaluate ($ini_imp = 0.1) evaluate ($fin_imp = 1.0)
evaluate ($ini_noe = 2.0) evaluate ($fin_noe = 30.0)
evaluate ($knoe = $ini_noe) ! slope of NOE potential
evaluate ($kcdi = 10.0) ! torsion angles
evaluate ($ini_sani = 0.01) evaluate ($fin_sani = 1.0)
evaluate ($ksani = $ini_sani) ! slope of NOE potential
!evaluate ($ksani_CH = 1.0*$ksani)
!evaluate ($ksani_CACO = 0.035*$ksani)
evaluate ($ksani_NCO = 0.050*$ksani)
evaluate ($ksani_HNC = 0.108*$ksani)
!sani class JNH force $ksani end
sani class 2JNH force $ksani end
flags
exclude *
include bonds angl impr vdw noe cdih coup sani
end
restraints dihed
scale $kcdi
end
noe scale all $knoe end
evaluate ($rcon = 1.0)
parameters
nbonds
atom
nbxmod 3
wmin = 0.01 ! warning off
cutnb = 100 ! nonbonded cutoff
tolerance 45
repel= 1.2 ! scale factor for vdW radii = 1 ( L-J radii)
rexp = 2 ! exponents in (r^irex - R0^irex)^rexp
irex = 2
rcon=$rcon ! actually set the vdW weight
end
end
constraints
interaction (not name ca) (all)
weights * 1 angl 0.4 impr 0.1 vdw 0 elec 0 end
interaction (name ca or name p) (name ca or name p)
weights * 1 angl 0.4 impr 0.1 vdw 1.0 end
end
dynamics verlet
nstep=5000 !
timestep=0.002 !
iasvel=maxwell firsttemp= $init_t
tcoupling = true
tbath = $init_t
nprint=50
iprfrq=0
ntrfr = 99999999
end
vector do (vx = maxwell($init_t)) (all)
vector do (vy = maxwell($init_t)) (all)
vector do (vz = maxwell($init_t)) (all)
parameters
nbonds
atom
nbxmod 3
wmin = 0.01 ! warning off
cutnb = 4.5 ! nonbonded cutoff
tolerance 0.5
repel= 0.9 ! scale factor for vdW radii = 1 ( L-J radii)
rexp = 2 ! exponents in (r^irex - R0^irex)^rexp
irex = 2
rcon =1.0 ! actually set the vdW weight
end
end
evaluate ($kcdi = 200)
restraints dihed
scale $kcdi
end
evaluate ($final_t = 25) { K }
evaluate ($tempstep = 12.5) { K }
evaluate ($ncycle = ($init_t-$final_t)/$tempstep)
evaluate ($nstep = int($cool_steps*8.0/$ncycle))
evaluate ($endtime = $nstep*0.002)
evaluate ($bath = $init_t)
evaluate ($k_vdw = $ini_con)
evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle))
evaluate ($radius= $ini_rad)
evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle))
evaluate ($k_ang = $ini_ang)
evaluate ($ang_fac = ($fin_ang/$ini_ang)^(1/$ncycle))
evaluate ($k_imp = $ini_imp)
evaluate ($imp_fac = ($fin_imp/$ini_imp)^(1/$ncycle))
evaluate ($noe_fac = ($fin_noe/$ini_noe)^(1/$ncycle))
evaluate ($knoe = $ini_noe)
evaluate ($sani_fac = ($fin_sani/$ini_sani)^(1/$ncycle))
evaluate ($ksani = $ini_sani)
!evaluate ($ksani_CH = 1.0*$ksani)
!evaluate ($ksani_CACO = 0.035*$ksani)
evaluate ($ksani_NCO = 0.050*$ksani)
evaluate ($ksani_HNC = 0.108*$ksani)
flags
exclude *
include bonds angl impr vdw noe cdih coup sani
vector do (vx = maxwell($bath)) (all)
vector do (vy = maxwell($bath)) (all)
vector do (vz = maxwell($bath)) (all)
evaluate ($i_cool = 0)
while ($i_cool < $ncycle) loop cool
evaluate ($i_cool=$i_cool+1)
evaluate ($bath = $bath - $tempstep)
evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact))
evaluate ($radius=max($fin_rad,$radius*$radfact))
evaluate ($knoe = $knoe*$noe_fac)
evaluate ($ksani = $ksani*$sani_fac)
!evaluate ($ksani_CH = 1.0*$ksani)
!evaluate ($ksani_CACO = 0.035*$ksani)
evaluate ($ksani_NCO = 0.050*$ksani)
evaluate ($ksani_HNC = 0.108*$ksani)
!parameter reset @parallhdg_new_db.pro @zn.pro end
constraints interaction (all) (all) weights
* 1 angles $k_ang improper $k_imp
end end
parameter
nbonds
cutnb=4.5 rcon=$k_vdw nbxmod=3 repel=$radius
end end
noe scale all $knoe end
sani class 2JNH force $ksani end
dynamics verlet
nstep=$nstep timestep=0.002 iasvel=current firsttemp= $bath
tcoupling = true tbath = $bath nprint=$nstep iprfrq=0
ntrfr = 99999999
end
end loop cool
mini powell nstep= 250 nprint= 50 end
print threshold=0.5 noe
evaluate ($rms_noe=$result)
evaluate ($violations_noe=$violations)
print threshold=5. cdih
evaluate ($rms_cdih=$result)
evaluate ($violations_cdih=$violations)
print thres=0.05 bonds
evaluate ($rms_bonds=$result)
print thres=5. angles
evaluate ($rms_angles=$result)
print thres=5. impropers
evaluate ($rms_impropers=$result)
couplings print threshold 1.0 class phi end
evaluate ($rms_coup = $result)
evaluate ($end_viols = $violations)
couplings print threshold 1.0 class gly end
evaluate ($rms_coup_g = $result)
evaluate ($end_viols_g = $violations)
! sani print threshold=2.0 all end
! evaluate ($rms_sani_all=$result)
! evaluate ($viol_sani_all=$violations)
! sani print threshold=0.5 class JNH end
! evaluate ($rms_sani_JNH=$result)
! evaluate ($viol_sani_JNH=$violations)
sani print threshold=0.5 class 2JNH end
evaluate ($rms_sani_2JNH=$result)
evaluate ($R_sani_2JNH=$result*100.0/18.52)
evaluate ($viol_sani_2JNH=$violations)
! sani print threshold=0.5 class JCACO end
! evaluate ($rms_sani_JCACO=$result*0.18666)
! evaluate ($viol_sani_JCACO=$violations)
! sani print threshold=0.5 class JNCO end
! evaluate ($rms_sani_JNCO=$result*0.11068)
! evaluate ($viol_sani_JNCO=$violations)
sani print threshold=0.5 class 2JNCO end
evaluate ($rms_sani_2JNCO=$result*0.11068)
evaluate ($R_sani_2JNCO=$result*100.0/18.52)
evaluate ($viol_sani_2JNCO=$violations)
! sani print threshold=0.5 class JCH end
! evaluate ($rms_sani_JCH=$result*2.08953)
! evaluate ($viol_sani_JCH=$violations)
! sani print threshold=0.5 class JHNC end
! evaluate ($rms_sani_JHNC=$result*0.329)
! evaluate ($viol_sani_JHNC=$violations)
sani print threshold=0.5 class 2JHNC end
evaluate ($rms_sani_2JHNC=$result*0.329)
evaluate ($R_sani_2JHNC=$result*100.0/18.52)
evaluate ($viol_sani_2JHNC=$violations)
remarks ===============================================================
remarks overall,bonds,angles,improper,vdw,cdih,noe,coup,sani
remarks energies: $ener, $bond, $angl, $impr, $vdw, $cdih, $noe, $coup, $sani,
remarks ===============================================================
remarks bonds,angles,impropers,cdih,noe,coup
remarks bonds etc: $rms_bonds,$rms_angles,$rms_impropers,$rms_cdih,$rms_noe,$rms_coup
remarks ===============================================================
remarks cdih noe end_coup end_coup
remarks violations : $violations_cdih $violations_noe $end_viols $end_viols_g
remarks shifts: $viol_shift
remarks ===============================================================
remarks jcoup stats: end_rms end_rms_gly
remarks rms-d: $rms_coup $rms_coup_g
remarks ===============================================================
! remarks sani NH NCO HNCO
! remarks RMS sani: $rms_sani_JNH $rms_sani_JNCO $rms_sani_JHNC
! remarks viol sani: $viol_sani_JNH $viol_sani_JNCO $viol_sani_JHNC
remarks ===============================================================
remarks sani 2NH 2NCO 2HNCO
remarks RMS sani: $rms_sani_2JNH $rms_sani_2JNCO $rms_sani_2JHNC
remarks R-factor sani: $R_sani_2JNH $R_sani_2JNCO $R_sani_2JHNC
remarks viol sani: $viol_sani_2JNH $viol_sani_2JNCO $viol_sani_2JHNC
remarks ===============================================================
{====>} {*Name(s) of the family of final structures.*}
evaluate ($file = "domain2_final_" + encode($count) + ".sa")
write coor output= $file end
end loop structure
stop
-------------- next part --------------
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 2 and name N )
( segid a and resid 2 and name HN ) 0.521 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 3 and name N )
( segid a and resid 3 and name HN ) 4.360 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 4 and name N )
( segid a and resid 4 and name HN ) 10.915 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 5 and name N )
( segid a and resid 5 and name HN ) 8.0720 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 7 and name N )
( segid a and resid 7 and name HN ) -23.2080 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 8 and name N )
( segid a and resid 8 and name HN ) 13.7910 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 10 and name N )
( segid a and resid 10 and name HN ) 26.3790 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 11 and name N )
( segid a and resid 11 and name HN ) -4.2820 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 12 and name N )
( segid a and resid 12 and name HN ) -24.8250 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 13 and name N )
( segid a and resid 13 and name HN ) 6.4770 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 17 and name N )
( segid a and resid 17 and name HN ) -19.5220 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 20 and name N )
( segid a and resid 20 and name HN ) -7.3530 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 25 and name N )
( segid a and resid 25 and name HN ) -13.3330 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 27 and name N )
( segid a and resid 27 and name HN ) -23.5950 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 29 and name N )
( segid a and resid 29 and name HN ) 7.0170 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 30 and name N )
( segid a and resid 30 and name HN ) 4.0010 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 37 and name N )
( segid a and resid 37 and name HN ) -0.9030 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 38 and name N )
( segid a and resid 38 and name HN ) -29.3640 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 43 and name N )
( segid a and resid 43 and name HN ) 16.9270 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 44 and name N )
( segid a and resid 44 and name HN ) 31.8560 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 45 and name N )
( segid a and resid 45 and name HN ) 8.6470 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 47 and name N )
( segid a and resid 47 and name HN ) 8.5600 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 52 and name N )
( segid a and resid 52 and name HN ) 9.2170 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 53 and name N )
( segid a and resid 53 and name HN ) -7.6700 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 54 and name N )
( segid a and resid 54 and name HN ) 24.5050 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 55 and name N )
( segid a and resid 55 and name HN ) 11.4070 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 56 and name N )
( segid a and resid 56 and name HN ) 27.0930 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 57 and name N )
( segid a and resid 57 and name HN ) 19.1310 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 58 and name N )
( segid a and resid 58 and name HN ) 28.1590 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 60 and name N )
( segid a and resid 60 and name HN ) 4.4420 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 61 and name N )
( segid a and resid 61 and name HN ) -21.2650 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 66 and name N )
( segid a and resid 66 and name HN ) 27.1760 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( segid a and resid 72 and name N )
( segid a and resid 72 and name HN ) 22.0060 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 2 and name N )
( resid 2 and name HN ) 0.521 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 3 and name N )
( resid 3 and name HN ) 4.360 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 4 and name N )
( resid 4 and name HN ) 10.915 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 5 and name N )
( resid 5 and name HN ) 8.0720 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 7 and name N )
( resid 7 and name HN ) -23.2080 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 8 and name N )
( resid 8 and name HN ) 13.7910 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 10 and name N )
( resid 10 and name HN ) 26.3790 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 11 and name N )
( resid 11 and name HN ) -4.2820 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 12 and name N )
( resid 12 and name HN ) -24.8250 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 13 and name N )
( resid 13 and name HN ) 6.4770 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 17 and name N )
( resid 17 and name HN ) -19.5220 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 20 and name N )
( resid 20 and name HN ) -7.3530 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 25 and name N )
( resid 25 and name HN ) -13.3330 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 27 and name N )
( resid 27 and name HN ) -23.5950 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 29 and name N )
( resid 29 and name HN ) 7.0170 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 30 and name N )
( resid 30 and name HN ) 4.0010 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 37 and name N )
( resid 37 and name HN ) -0.9030 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 38 and name N )
( resid 38 and name HN ) -29.3640 0.2000
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 43 and name N )
( resid 43 and name HN ) 16.9270 0.2000
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( resid 61 and name HN ) -21.2650 0.2000
assign ( resid 500 and name OO )
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( resid 500 and name X )
( resid 500 and name Y )
( resid 66 and name N )
( resid 66 and name HN ) 27.1760 0.2000
assign ( resid 500 and name OO )
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( resid 72 and name N )
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