NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | position | type | subtype |
|
|
26845 |
2oed   |
cing | 1-original | 1 | protocol | structure calculation |
! This file includes, in additon to the restraints,
! structure refinement protocol and parameter files that can
! be used to generate the structure in Xplor-NIH
! that is similar to the deposited one
! that was calculated using DYNAMO package.
! Details of DYNAMO refinement can be found in the original publication
!
! Ulmer, Ramirez, Delaglio and Bax,(2003), JACS, 125, 9179-9191.
! ************ Xplor-NIH input file *****************
evaluate ($seed=93869099)
set seed $seed end
set message=on echo=on end
parameter @prot_gb3n.par @axis.par end
structure @gb3_1igd.mtf @axis1.mtf @axis2.mtf @axis3.mtf @axis4.mtf @axis5.mtf @1igd.mtf end
! *** read in the initial coordinates ***
coor @gb3_1igd.pdb @ani_1igd.pdb @1igd_gen.pdb
dele sele (not known) end
coor copy end
! *** Non-bonded parameters ***
parameter
nbonds
repel = 0.81
rconst = 4.00
rexp=2
irexp=2
nbxmod = 3
wmin=0.01
cutnb=5.0
tolerance=0.5
end
end
! *** NOEs ***
noe
reset
nres = 100
class hbon @hbonds.dat
ceiling=1000
potential * square
sqoffset * 0.0
sqconstant * 1.0
sqexponent * 2
soexponent * 1
asymptote * 1.0
rswitch * 0.5
averaging * r-6
scale * 30.0
end
! you will have to increase the maximum number of NCS terms in Xplor-NIH source code
! and recompile it to use the statement below
ncs restraints
group equi (segi gb3n and resi 1: 3 and not hydrogen )
equi (segi 1igd and resi 6: 8 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 2: 4 and not hydrogen )
equi (segi 1igd and resi 7: 9 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 3: 5 and not hydrogen )
equi (segi 1igd and resi 8:10 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 4: 6 and not hydrogen )
equi (segi 1igd and resi 9:11 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 5: 7 and not hydrogen )
equi (segi 1igd and resi 10:12 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 6: 8 and not hydrogen )
equi (segi 1igd and resi 11:13 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 7: 9 and not hydrogen )
equi (segi 1igd and resi 12:14 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 8:10 and not hydrogen )
equi (segi 1igd and resi 13:15 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 9:11 and not hydrogen )
equi (segi 1igd and resi 14:16 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 10:12 and not hydrogen )
equi (segi 1igd and resi 15:17 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 11:13 and not hydrogen )
equi (segi 1igd and resi 16:18 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 12:14 and not hydrogen )
equi (segi 1igd and resi 17:19 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 13:15 and not hydrogen )
equi (segi 1igd and resi 18:20 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 14:16 and not hydrogen )
equi (segi 1igd and resi 19:21 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 15:17 and not hydrogen )
equi (segi 1igd and resi 20:22 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 16:18 and not hydrogen )
equi (segi 1igd and resi 21:23 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 17:19 and not hydrogen )
equi (segi 1igd and resi 22:24 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 18:20 and not hydrogen )
equi (segi 1igd and resi 23:25 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 19:21 and not hydrogen )
equi (segi 1igd and resi 24:26 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 20:22 and not hydrogen )
equi (segi 1igd and resi 25:27 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 21:23 and not hydrogen )
equi (segi 1igd and resi 26:28 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 22:24 and not hydrogen )
equi (segi 1igd and resi 27:29 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 23:25 and not hydrogen )
equi (segi 1igd and resi 28:30 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 24:26 and not hydrogen )
equi (segi 1igd and resi 29:31 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 25:27 and not hydrogen )
equi (segi 1igd and resi 30:32 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 26:28 and not hydrogen )
equi (segi 1igd and resi 31:33 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 27:29 and not hydrogen )
equi (segi 1igd and resi 32:34 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 28:30 and not hydrogen )
equi (segi 1igd and resi 33:35 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 29:31 and not hydrogen )
equi (segi 1igd and resi 34:36 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 30:32 and not hydrogen )
equi (segi 1igd and resi 35:37 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 31:33 and not hydrogen )
equi (segi 1igd and resi 36:38 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 32:34 and not hydrogen )
equi (segi 1igd and resi 37:39 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 33:35 and not hydrogen )
equi (segi 1igd and resi 38:40 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 34:36 and not hydrogen )
equi (segi 1igd and resi 39:41 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 35:37 and not hydrogen )
equi (segi 1igd and resi 40:42 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 36:38 and not hydrogen )
equi (segi 1igd and resi 41:43 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 37:39 and not hydrogen )
equi (segi 1igd and resi 42:44 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 38:40 and not hydrogen )
equi (segi 1igd and resi 43:45 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 39:41 and not hydrogen )
equi (segi 1igd and resi 44:46 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 40:42 and not hydrogen )
equi (segi 1igd and resi 45:47 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 41:43 and not hydrogen )
equi (segi 1igd and resi 46:48 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 42:44 and not hydrogen )
equi (segi 1igd and resi 47:49 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 43:45 and not hydrogen )
equi (segi 1igd and resi 48:50 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 44:46 and not hydrogen )
equi (segi 1igd and resi 49:51 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 45:47 and not hydrogen )
equi (segi 1igd and resi 50:52 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 46:48 and not hydrogen )
equi (segi 1igd and resi 51:53 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 47:49 and not hydrogen )
equi (segi 1igd and resi 52:54 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 48:50 and not hydrogen )
equi (segi 1igd and resi 53:55 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 49:51 and not hydrogen )
equi (segi 1igd and resi 54:56 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 50:52 and not hydrogen )
equi (segi 1igd and resi 55:57 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 51:53 and not hydrogen )
equi (segi 1igd and resi 56:58 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 52:54 and not hydrogen )
equi (segi 1igd and resi 57:59 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 53:55 and not hydrogen )
equi (segi 1igd and resi 58:60 and not hydrogen ) weight-ncs = 50.0 end
group equi (segi gb3n and resi 54:56 and not hydrogen )
equi (segi 1igd and resi 59:61 and not hydrogen ) weight-ncs = 50.0 end
?
end
! A - bicelle
evaluate ($Da_nhn_A = -15.87)
evaluate ($R_A = 0.23)
! B - PEG
evaluate ($Da_nhn_B = -8.83)
evaluate ($R_B = 0.20)
! C - Pf1
evaluate ($Da_nhn_C = 13.51)
evaluate ($R_C = 0.10)
! D - neg gel
evaluate ($Da_nhn_D = 11.19)
evaluate ($R_D = 0.43)
! E - pos gel
evaluate ($Da_nhn_E = -10.23)
evaluate ($R_E = 0.66)
evaluate ($Da_cn_A = $Da_nhn_A*0.120)
evaluate ($Da_cn_B = $Da_nhn_B*0.120)
evaluate ($Da_cn_C = $Da_nhn_C*0.120)
evaluate ($Da_cn_D = $Da_nhn_D*0.120)
evaluate ($Da_cn_E = $Da_nhn_E*0.120)
evaluate ($Da_cac_A = $Da_nhn_A*0.198)
evaluate ($Da_cac_B = $Da_nhn_B*0.198)
evaluate ($Da_cac_C = $Da_nhn_C*0.198)
evaluate ($Da_cac_D = $Da_nhn_D*0.198)
evaluate ($Da_cac_E = $Da_nhn_E*0.198)
evaluate ($Da_caha_A = $Da_nhn_A*2.080)
evaluate ($Da_caha_B = $Da_nhn_B*2.080)
evaluate ($Da_caha_C = $Da_nhn_C*2.080)
evaluate ($Da_caha_D = $Da_nhn_D*2.080)
evaluate ($Da_caha_E = $Da_nhn_E*2.080)
! media-specific force constant multipliers
evaluate ($fact_A = 1.000)
evaluate ($fact_B = 3.116)
evaluate ($fact_C = 1.377)
evaluate ($fact_D = 2.114)
evaluate ($fact_E = 2.368)
! RDC type-specific force constant multipliers
evaluate ($fact_cac = 33.33)
evaluate ($fact_cn = 33.33)
evaluate ($fact_caha = 4.33)
sani
reset
nres=2000
potential square
set message=off echo=off end
class NHNa force 0.0 coef 0.0 $Da_nhn_A $R_A @RDCs_A_nhn.dat
class NHNb force 0.0 coef 0.0 $Da_nhn_B $R_B @RDCs_B_nhn.dat
class NHNc force 0.0 coef 0.0 $Da_nhn_C $R_C @RDCs_C_nhn.dat
class NHNd force 0.0 coef 0.0 $Da_nhn_D $R_D @RDCs_D_nhn.dat
class NHNe force 0.0 coef 0.0 $Da_nhn_E $R_E @RDCs_E_nhn.dat
class CHa force 0.0 coef 0.0 $Da_caha_A $R_A @RDCs_A_caha.dat
class CHb force 0.0 coef 0.0 $Da_caha_B $R_B @RDCs_B_caha.dat
class CHc force 0.0 coef 0.0 $Da_caha_C $R_C @RDCs_C_caha.dat
class CHd force 0.0 coef 0.0 $Da_caha_D $R_D @RDCs_D_caha.dat
class CHe force 0.0 coef 0.0 $Da_caha_E $R_E @RDCs_E_caha.dat
class CACa force 0.0 coef 0.0 $Da_cac_A $R_A @RDCs_A_cac.dat
class CACb force 0.0 coef 0.0 $Da_cac_B $R_B @RDCs_B_cac.dat
class CACc force 0.0 coef 0.0 $Da_cac_C $R_C @RDCs_C_cac.dat
class CACd force 0.0 coef 0.0 $Da_cac_D $R_D @RDCs_D_cac.dat
class CACe force 0.0 coef 0.0 $Da_cac_E $R_E @RDCs_E_cac.dat
class CNa force 0.0 coef 0.0 $Da_cn_A $R_A @RDCs_A_cn.dat
class CNb force 0.0 coef 0.0 $Da_cn_B $R_B @RDCs_B_cn.dat
class CNc force 0.0 coef 0.0 $Da_cn_C $R_C @RDCs_C_cn.dat
class CNd force 0.0 coef 0.0 $Da_cn_D $R_D @RDCs_D_cn.dat
class CNe force 0.0 coef 0.0 $Da_cn_E $R_E @RDCs_E_cn.dat
end
set message=on echo=on end
vector do (x=x+100.0) (segid 1IGD)
vector do (refx=x) (all)
vector do (refy=y) (all)
vector do (refz=z) (all)
vector do (mass = 100.0) (all)
vector do (mass = 30.0) (resid 501:505)
vector do (fbeta = 10.0) (all)
flags exclude * include bond angle impr vdw sani ncs noe end
constraints interaction (all) (all) weights * 1 end end
!*** Main loop ***
evaluate ( $nfile = 1)
evaluate ( $ifile = 1)
evaluate ( $imax = $nfile+2 )
while ( $ifile < $imax ) loop main
evaluate ( $t_ini = 500.0)
evaluate ( $t_fin = 0.0)
evaluate ( $tsteps = 50)
evaluate ( $nsteps = 300)
evaluate ( $dt = ($t_ini-$t_fin)/$tsteps)
evaluate ($ini_sani = 0.100)
evaluate ($fin_sani = 0.500)
evaluate ($sani_fac = ($fin_sani/$ini_sani)^(1/($tsteps+1)))
evaluate ($ksani = $ini_sani)
evaluate ($ini_rad = 0.900)
evaluate ($fin_rad = 0.810)
evaluate ($rad_fac = ($fin_rad/$ini_rad)^(1/($tsteps+1)))
evaluate ($rad = $ini_rad)
evaluate ($ini_kvdw = 0.004)
evaluate ($fin_kvdw = 0.400)
evaluate ($kvdw_fac = ($fin_kvdw/$ini_kvdw)^(1/($tsteps+1)))
evaluate ($kvdw = $ini_kvdw)
evaluate ($ini_knoe = 2.000)
evaluate ($fin_knoe = 30.000)
evaluate ($knoe_fac = ($fin_knoe/$ini_knoe)^(1/($tsteps+1)))
evaluate ($knoe = $ini_knoe)
evaluate ($ini_kang = 0.05)
evaluate ($fin_kang = 0.36)
evaluate ($kang_fac = ($fin_kang/$ini_kang)^(1/($tsteps+1)))
evaluate ($kang = $ini_kang)
evaluate ($ini_kimp = 0.05)
evaluate ($fin_kimp = 0.36)
evaluate ($kimp_fac = ($fin_kimp/$ini_kimp)^(1/($tsteps+1)))
evaluate ($kimp = $ini_kimp)
evaluate ($ini_kncs = 0.20)
evaluate ($fin_kncs = 0.48)
evaluate ($kncs_fac = ($fin_kncs/$ini_kncs)^(1/($tsteps+1)))
evaluate ($kncs = $ini_kncs)
constraints fix (((resid 501:505) and (name OO)) or (segid 1IGD and (not hydrogen))) end
!*** Simulated annealing loop ***
evaluate ($t_curr = $t_ini)
evaluate ($nsim = 1)
evaluate ($nmax = $tsteps+2)
while ($nsim < $nmax) loop cool
evaluate ($ksani=$ksani*$sani_fac)
evaluate ($k_nhn_a=$ksani*$fact_a)
evaluate ($k_nhn_b=$ksani*$fact_b)
evaluate ($k_nhn_c=$ksani*$fact_c)
evaluate ($k_nhn_d=$ksani*$fact_d)
evaluate ($k_nhn_e=$ksani*$fact_e)
evaluate ($k_cha_a=$k_nhn_a*$fact_caha)
evaluate ($k_cha_b=$k_nhn_b*$fact_caha)
evaluate ($k_cha_c=$k_nhn_c*$fact_caha)
evaluate ($k_cha_d=$k_nhn_d*$fact_caha)
evaluate ($k_cha_e=$k_nhn_e*$fact_caha)
evaluate ($k_cac_a=$k_nhn_a*$fact_cac)
evaluate ($k_cac_b=$k_nhn_b*$fact_cac)
evaluate ($k_cac_c=$k_nhn_c*$fact_cac)
evaluate ($k_cac_d=$k_nhn_d*$fact_cac)
evaluate ($k_cac_e=$k_nhn_e*$fact_cac)
evaluate ($k_cn_a=$k_nhn_a*$fact_cn)
evaluate ($k_cn_b=$k_nhn_b*$fact_cn)
evaluate ($k_cn_c=$k_nhn_c*$fact_cn)
evaluate ($k_cn_d=$k_nhn_d*$fact_cn)
evaluate ($k_cn_e=$k_nhn_e*$fact_cn)
sani class NHNa force $k_nhn_a end
sani class NHNb force $k_nhn_b end
sani class NHNc force $k_nhn_c end
sani class NHNd force $k_nhn_d end
sani class NHNe force $k_nhn_e end
sani class CHa force $k_cha_a end
sani class CHb force $k_cha_b end
sani class CHc force $k_cha_c end
sani class CHd force $k_cha_d end
sani class CHe force $k_cha_e end
sani class CACa force $k_cac_a end
sani class CACb force $k_cac_b end
sani class CACc force $k_cac_c end
sani class CACd force $k_cac_d end
sani class CACe force $k_cac_e end
sani class CNa force $k_cn_a end
sani class CNb force $k_cn_b end
sani class CNc force $k_cn_c end
sani class CNd force $k_cn_d end
sani class CNe force $k_cn_e end
evaluate ($rad=$rad*$rad_fac)
evaluate ($kvdw=$kvdw*$kvdw_fac)
evaluate ($knoe=$knoe*$knoe_fac)
evaluate ($kang=$kang*$kang_fac)
evaluate ($kimp=$kimp*$kimp_fac)
evaluate ($kncs=$kncs*$kncs_fac)
parameter nbonds repel = $rad rconst = $kvdw end end
noe scale * $knoe end
flags exclude * include bond angle impr vdw ncs sani noe end
constraints interaction (all) (all) weights * 1 angle $kang impr $kimp ncs $kncs end end
vector do (vx=maxwell($t_curr)) (all)
vector do (vy=maxwell($t_curr)) (all)
vector do (vz=maxwell($t_curr)) (all)
dynamics verlet
tcoupling=true
timestep=0.001
nstep=$nsteps
nprint=100
firsttemp=$t_curr
tbath=$t_curr
iasvel = current
iprfrq = 100
ntrfrq = 0
end
evaluate ($t_curr = $t_curr-$dt)
evaluate ($nsim = $nsim +1)
end loop cool
minimize powell nstep=200 nprint=10 end
ncs restraints ? end
evaluate ($filename="gb3_1igd_"+encode($ifile)+".pdb")
set print=$filename end
print threshold=0.0 noe
evaluate ($rms_noe=$result)
print thres=0.05 bonds
evaluate ($rms_bonds=$result)
print thres=5.0 angles
evaluate ($rms_angles=$result)
print thres=5.0 impropers
evaluate ($rms_impropers=$result)
sani print threshold=0.0 class NHNa end
evaluate ($rms_NHNa=$result)
sani print threshold=0.0 class NHNb end
evaluate ($rms_NHNb=$result)
sani print threshold=0.0 class NHNc end
evaluate ($rms_NHNc=$result)
sani print threshold=0.0 class NHNd end
evaluate ($rms_NHNd=$result)
sani print threshold=0.0 class NHNe end
evaluate ($rms_NHNe=$result)
sani print threshold=0.0 class CHa end
evaluate ($rms_CHa=$result)
sani print threshold=0.0 class CHb end
evaluate ($rms_CHb=$result)
sani print threshold=0.0 class CHc end
evaluate ($rms_CHc=$result)
sani print threshold=0.0 class CHd end
evaluate ($rms_CHd=$result)
sani print threshold=0.0 class CHe end
evaluate ($rms_CHe=$result)
sani print threshold=0.0 class CACa end
evaluate ($rms_CACa=$result)
sani print threshold=0.0 class CACb end
evaluate ($rms_CACb=$result)
sani print threshold=0.0 class CACc end
evaluate ($rms_CACc=$result)
sani print threshold=0.0 class CACd end
evaluate ($rms_CACd=$result)
sani print threshold=0.0 class CACe end
evaluate ($rms_CACe=$result)
sani print threshold=0.0 class CNa end
evaluate ($rms_CNa=$result)
sani print threshold=0.0 class CNb end
evaluate ($rms_CNb=$result)
sani print threshold=0.0 class CNc end
evaluate ($rms_CNc=$result)
sani print threshold=0.0 class CNd end
evaluate ($rms_CNd=$result)
sani print threshold=0.0 class CNe end
evaluate ($rms_CNe=$result)
remarks ===============================================================
remarks Empirical energies: overall,bonds,angles,improper,vdw
remarks Empirical energies: $ener, $bond,$angl,$impr, $vdw
remarks ===============================================================
remarks NCS energy: $ncs
remarks ===============================================================
remarks rms bonds,angles,impropers:$rms_bonds, $rms_angles, $rms_impropers
remarks ===============================================================
remarks N -HN RDC rms: $rms_NHNa,$rms_NHNb,$rms_NHNc,$rms_NHNd,$rms_NHNe
remarks Ca-Ha RDC rms: $rms_CHa,$rms_CHb,$rms_CHc,$rms_CHd,$rms_CHe
remarks Ca- C RDC rms: $rms_CACa,$rms_CACb,$rms_CACc,$rms_CACd,$rms_CACe
remarks C - N RDC rms: $rms_CNa,$rms_CNb,$rms_CNc,$rms_CNd,$rms_CNe
remarks ===============================================================
write coordinates sele= (not (segid 1IGD)) output =$filename end
!write coordinates output =$filename end
evaluate ($ifile = $ifile +1)
end loop main
stop
! ***** end of Xplor-NIH input file *****************
! ***** parameter files *****************************
! prot_gb3.par
remark file parallhdg.pro version 4.02 date 25-Sep-96
remark for file topallhdg.pro version 4.01 date 29-Jul-96
remark Geometric energy function parameters for distance geometry and
remark simulated annealing.
remark Author: Michael Nilges, EMBL Heidelberg
remark last modified: 27-Mar-1997
set echo off message off end
!***********************************************************************!
! Copyright (C) 1995,1996 by Michael Nilges. All rights reserved. !
! Copying and redistribution of this files is authorized only if etiher !
! (1) you make absolutely no changes to your copy, including name, or !
! (2) if you do make changes, you name it something other than !
! topallhdg.pro and topallhdg.x.xx.pro, and clearly mark the changes. !
! The information in this software is subject to change without notice !
! and should not be construed as a commitment by the EMBL or by the !
! authors. Neither the EMBL, Yale University, nor the authors assume !
! responsibility for the use or reliability of this software. !
! We do hope, however, to get responses from users, especially when !
! errors have been found. !
!***********************************************************************!
! Description: !
! This parameter file was originally derived from the parameter files !
! PARMALLH6 and PARHCSDX. It was designed specifically for the initial !
! stages of calculating structures from NMR restraints. !
!***********************************************************************!
! PARHCSDX includes bond and angle parameters for non-hydrogen atoms !
! derived from Cambridge Data Base model structures (R. A. Engh and R. !
! Huber, Acta Cryst. Sect. A., 1991). Hydrogens were added with CNS !
! scripts for minimization and the PARAmeter LEARn statement. Dihedral, !
! improper and non-bonded values are from previous PARALLHDG versions, !
! and assigned to new atom types where appropriate. Due to the !
! minimization procedure used in the derivation, there are very small !
! deviations from the parameter values in PARHCSDX. !
! Heavy atom types are exactly as in PARHCSDX, hydrogen types as in !
! PARALLHDG. !
!***********************************************************************!
! History:
! version 4.03 (27-Mar-97) : added missing dihedral parameters
! version 4.02 (25-Sep-96) : all covalent parameters
! version 4.01 (29-Jul-96) : all covalent parameters
! version 4.00 (19-Jul-96) : all atom types from CSDX implemented
! version 3.00 (24-Oct-95) : mapped CSDX parmameters on parallhdg,
! no changes in topallhdg
!
! previous modifications:
! proline residue modified (MN)
! all references to internal coordinates (IC's) removed (MN)
! added stereospecific impropers for all pro-chiral centers (ATB, JK)
! modification of PARMALLH6 parameters to improve geometric consistency (JK)
! all dihedrals defining planarity converted to impropers (MN, PK)
! additional impropers at planar centers (MN)
!***********************************************************************!
BOND C CH1E 1000.000 {sd= 0.001} 1.525
BOND C CH2E 1000.000 {sd= 0.001} 1.516
BOND C CH2G 1000.000 {sd= 0.001} 1.516
BOND C N 1000.000 {sd= 0.001} 1.341
BOND C NC2 1000.000 {sd= 0.001} 1.326
BOND C NH1 1000.000 {sd= 0.001} 1.329
BOND C NH2 1000.000 {sd= 0.001} 1.328
BOND C O 1000.000 {sd= 0.001} 1.231
BOND C OC 1000.000 {sd= 0.001} 1.249
BOND C5 CH2E 1000.000 {sd= 0.001} 1.497
BOND C5 CR1E 1000.000 {sd= 0.001} 1.357
BOND C5 CR1H 1000.000 {sd= 0.001} 1.354
BOND C5 NH1 1000.000 {sd= 0.001} 1.378
BOND C5 NR 1000.000 {sd= 0.001} 1.373
BOND C5W CH2E 1000.000 {sd= 0.001} 1.498
BOND C5W CR1E 1000.000 {sd= 0.001} 1.365
BOND C5W CW 1000.000 {sd= 0.001} 1.433
BOND CF CH2E 1000.000 {sd= 0.001} 1.502
BOND CF CR1E 1000.000 {sd= 0.001} 1.385
BOND CH1E CH1E 1000.000 {sd= 0.001} 1.540
BOND CH1E CH2E 1000.000 {sd= 0.001} 1.530
BOND CH1E CH3E 1000.000 {sd= 0.001} 1.521
BOND CH1E HA 1000.000 {sd= 0.001} 1.080
BOND CH1E N 1000.000 {sd= 0.001} 1.466
BOND CH1E NH1 1000.000 {sd= 0.001} 1.458
BOND CH1E NH3 1000.000 {sd= 0.001} 1.486
BOND CH2E CH2E 1000.000 {sd= 0.001} 1.520
BOND CH2E CH2P 1000.000 {sd= 0.001} 1.490
BOND CH2E CH3E 1000.000 {sd= 0.001} 1.513
BOND CH2E CY 1000.000 {sd= 0.001} 1.512
BOND CH2E HA 1000.000 {sd= 0.001} 1.080
BOND CH2E NH1 1000.000 {sd= 0.001} 1.460
BOND CH2E NH3 1000.000 {sd= 0.001} 1.489
BOND CH2E OH1 1000.000 {sd= 0.001} 1.417
BOND CH2E S 1000.000 {sd= 0.001} 1.822
BOND CH2E SH1E 1000.000 {sd= 0.001} 1.808
BOND CH2E SM 1000.000 {sd= 0.001} 1.803
BOND CH2G HA 1000.000 {sd= 0.001} 1.080
BOND CH2G NH1 1000.000 {sd= 0.001} 1.451
BOND CH2G NH3 1000.000 {sd= 0.001} 1.489
BOND CH2P CH2P 1000.000 {sd= 0.001} 1.504
BOND CH2P HA 1000.000 {sd= 0.001} 1.080
BOND CH2P N 1000.000 {sd= 0.001} 1.473
BOND CH2P NH3 1000.000 {sd= 0.001} 1.474
BOND CH3E HA 1000.000 {sd= 0.001} 1.080
BOND CH3E SM 1000.000 {sd= 0.001} 1.791
BOND CR1E CR1E 1000.000 {sd= 0.001} 1.382
BOND CR1E CR1W 1000.000 {sd= 0.001} 1.400
BOND CR1E CW 1000.000 {sd= 0.001} 1.398
BOND CR1E CY 1000.000 {sd= 0.001} 1.389
BOND CR1E CY2 1000.000 {sd= 0.001} 1.379
BOND CR1E HA 1000.000 {sd= 0.001} 1.080
BOND CR1E NH1 1000.000 {sd= 0.001} 1.373
BOND CR1E NR 1000.000 {sd= 0.001} 1.391
BOND CR1H HA 1000.000 {sd= 0.001} 1.081
BOND CR1H NH1 1000.000 {sd= 0.001} 1.374
BOND CR1W CR1W 1000.000 {sd= 0.001} 1.368
BOND CR1W CW 1000.000 {sd= 0.001} 1.393
BOND CR1W HA 1000.000 {sd= 0.001} 1.080
BOND CRH HA 1000.000 {sd= 0.001} 1.080
BOND CRH NH1 1000.000 {sd= 0.001} 1.341
BOND CRH NR 1000.000 {sd= 0.001} 1.319
BOND CRHH HA 1000.000 {sd= 0.001} 1.080
BOND CRHH NH1 1000.000 {sd= 0.001} 1.321
BOND CW CW 1000.000 {sd= 0.001} 1.409
BOND CW NH1 1000.000 {sd= 0.001} 1.370
BOND CY2 OH1 1000.000 {sd= 0.001} 1.376
BOND H NH1 1000.000 {sd= 0.001} 0.980
BOND H NH2 1000.000 {sd= 0.001} 0.980
BOND H OH1 1000.000 {sd= 0.001} 0.960
BOND H SH1E 1000.000 {sd= 0.001} 0.960
BOND HC NC2 1000.000 {sd= 0.001} 1.000
BOND HC NH3 1000.000 {sd= 0.001} 1.040
BOND S S 1000.000 {sd= 0.001} 2.030
ANGLe C CH1E CH1E 500.00 {sd= 0.031} 109.0754
ANGLe C CH1E CH2E 500.00 {sd= 0.031} 110.1094
ANGLe C CH1E CH3E 500.00 {sd= 0.031} 110.4838
ANGLe C CH1E HA 500.00 {sd= 0.031} 108.9914
ANGLe C CH1E N 500.00 {sd= 0.031} 111.9082
ANGLe C CH1E NH1 500.00 {sd= 0.031} 111.1396
ANGLe C CH1E NH3 500.00 {sd= 0.031} 111.1703
ANGLe C CH2E CH1E 500.00 {sd= 0.031} 112.5947
ANGLe C CH2E CH2E 500.00 {sd= 0.031} 112.5943
ANGLe C CH2E HA 500.00 {sd= 0.031} 108.5877
ANGLe C CH2G HA 500.00 {sd= 0.031} 108.8528
ANGLe C CH2G NH1 500.00 {sd= 0.031} 112.4999
ANGLe C CH2G NH3 500.00 {sd= 0.031} 112.4990
ANGLe C N CH1E 500.00 {sd= 0.031} 122.7632
ANGLe C N CH2P 500.00 {sd= 0.031} 125.1134
ANGLe C NC2 HC 500.00 {sd= 0.031} 119.9992
ANGLe C NH1 CH1E 500.00 {sd= 0.031} 121.7000
ANGLe C NH1 CH2E 500.00 {sd= 0.031} 124.1226
ANGLe C NH1 CH2G 500.00 {sd= 0.031} 120.5859
ANGLe C NH1 H 500.00 {sd= 0.031} 119.2489
ANGLe C NH2 H 500.00 {sd= 0.031} 118.1853
ANGLe C5 CH2E CH1E 500.00 {sd= 0.031} 113.7931
ANGLe C5 CH2E HA 500.00 {sd= 0.031} 108.1195
ANGLe C5 CR1E HA 500.00 {sd= 0.031} 126.2616
ANGLe C5 CR1E NH1 500.00 {sd= 0.031} 106.5015
ANGLe C5 CR1E NR 500.00 {sd= 0.031} 109.4272
ANGLe C5 CR1H HA 500.00 {sd= 0.031} 126.4031
ANGLe C5 CR1H NH1 500.00 {sd= 0.031} 107.1610
ANGLe C5 NH1 CRH 500.00 {sd= 0.031} 108.0959
ANGLe C5 NH1 CRHH 500.00 {sd= 0.031} 109.4352
ANGLe C5 NH1 H 500.00 {sd= 0.031} 126.0497
ANGLe C5 NR CRH 500.00 {sd= 0.031} 105.7163
ANGLe C5W CH2E CH1E 500.00 {sd= 0.031} 113.5788
ANGLe C5W CH2E HA 500.00 {sd= 0.031} 108.1831
ANGLe C5W CR1E HA 500.00 {sd= 0.031} 124.5037
ANGLe C5W CR1E NH1 500.00 {sd= 0.031} 110.0962
ANGLe C5W CW CR1E 500.00 {sd= 0.031} 133.9320
ANGLe C5W CW CW 500.00 {sd= 0.031} 107.2333
ANGLe CF CH2E CH1E 500.00 {sd= 0.031} 113.7937
ANGLe CF CH2E HA 500.00 {sd= 0.031} 108.1268
ANGLe CF CR1E CR1E 500.00 {sd= 0.031} 120.7850
ANGLe CF CR1E HA 500.00 {sd= 0.031} 119.4540
ANGLe CH1E C N 500.00 {sd= 0.031} 116.9940
ANGLe CH1E C NH1 500.00 {sd= 0.031} 116.1998
ANGLe CH1E C O 500.00 {sd= 0.031} 120.8258
ANGLe CH1E C OC 500.00 {sd= 0.031} 118.0611
ANGLe CH1E CH1E CH2E 500.00 {sd= 0.031} 110.3824
ANGLe CH1E CH1E CH3E 500.00 {sd= 0.031} 110.4882
ANGLe CH1E CH1E HA 2000.00 {sd= 0.031} 108.2775
ANGLe CH1E CH1E NH1 2000.00 {sd= 0.031} 111.4875
ANGLe CH1E CH1E NH3 500.00 {sd= 0.031} 111.4875
ANGLe CH1E CH2E CH1E 500.00 {sd= 0.031} 116.0385
ANGLe CH1E CH2E CH2E 500.00 {sd= 0.031} 114.0589
ANGLe CH1E CH2E CH2P 500.00 {sd= 0.031} 104.3952
ANGLe CH1E CH2E CH3E 500.00 {sd= 0.031} 113.7404
ANGLe CH1E CH2E CY 500.00 {sd= 0.031} 113.8748
ANGLe CH1E CH2E HA 500.00 {sd= 0.031} 109.2833
ANGLe CH1E CH2E OH1 500.00 {sd= 0.031} 111.0593
ANGLe CH1E CH2E S 500.00 {sd= 0.031} 114.3551
ANGLe CH1E CH2E SH1E 500.00 {sd= 0.031} 114.3558
ANGLe CH1E CH3E HA 500.00 {sd= 0.031} 109.4726
ANGLe CH1E N CH2P 500.00 {sd= 0.031} 112.1234
ANGLe CH1E NH1 H 500.00 {sd= 0.031} 119.2367
ANGLe CH1E NH3 CH2P 500.00 {sd= 0.031} 110.6738
ANGLe CH1E NH3 HC 500.00 {sd= 0.031} 104.9708
ANGLe CH2E C NH2 500.00 {sd= 0.031} 116.4617
ANGLe CH2E C O 500.00 {sd= 0.031} 120.9106
ANGLe CH2E C OC 500.00 {sd= 0.031} 118.4969
ANGLe CH2E C5 CR1E 500.00 {sd= 0.031} 129.6325
ANGLe CH2E C5 CR1H 500.00 {sd= 0.031} 131.2043
ANGLe CH2E C5 NH1 500.00 {sd= 0.031} 123.4237
ANGLe CH2E C5 NR 500.00 {sd= 0.031} 121.5772
ANGLe CH2E C5W CR1E 500.00 {sd= 0.031} 126.9191
ANGLe CH2E C5W CW 500.00 {sd= 0.031} 126.8167
ANGLe CH2E CF CR1E 500.00 {sd= 0.031} 120.6527
ANGLe CH2E CH1E CH3E 500.00 {sd= 0.031} 110.6376
ANGLe CH2E CH1E HA 2000.00 {sd= 0.031} 109.2487
ANGLe CH2E CH1E N 500.00 {sd= 0.031} 103.0552
ANGLe CH2E CH1E NH1 2000.00 {sd= 0.031} 110.4763
ANGLe CH2E CH1E NH3 500.00 {sd= 0.031} 108.4924
ANGLe CH2E CH2E CH2E 500.00 {sd= 0.031} 111.3121
ANGLe CH2E CH2E HA 500.00 {sd= 0.031} 108.7236
ANGLe CH2E CH2E NH1 500.00 {sd= 0.031} 111.9978
ANGLe CH2E CH2E NH3 500.00 {sd= 0.031} 111.8939
ANGLe CH2E CH2E SM 500.00 {sd= 0.031} 112.6822
ANGLe CH2E CH2P CH2P 500.00 {sd= 0.031} 106.1000
ANGLe CH2E CH2P HA 500.00 {sd= 0.031} 109.9548
ANGLe CH2E CH3E HA 500.00 {sd= 0.031} 109.4694
ANGLe CH2E CY CR1E 500.00 {sd= 0.031} 120.9304
ANGLe CH2E NH1 H 500.00 {sd= 0.031} 118.0987
ANGLe CH2E NH3 HC 500.00 {sd= 0.031} 109.4693
ANGLe CH2E OH1 H 500.00 {sd= 0.031} 109.4969
ANGLe CH2E S S 500.00 {sd= 0.031} 103.7998
ANGLe CH2E SH1E H 500.00 {sd= 0.031} 107.9769
ANGLe CH2E SM CH3E 500.00 {sd= 0.031} 100.8987
ANGLe CH2G C N 500.00 {sd= 0.031} 117.7918
ANGLe CH2G C NH1 500.00 {sd= 0.031} 116.3225
ANGLe CH2G C O 500.00 {sd= 0.031} 120.6203
ANGLe CH2G C OC 500.00 {sd= 0.031} 118.4971
ANGLe CH2G NH1 H 500.00 {sd= 0.031} 119.7297
ANGLe CH2G NH3 HC 500.00 {sd= 0.031} 109.4688
ANGLe CH2P CH2E HA 500.00 {sd= 0.031} 111.1127
ANGLe CH2P CH2P HA 500.00 {sd= 0.031} 110.3818
ANGLe CH2P CH2P N 500.00 {sd= 0.031} 103.2695
ANGLe CH2P CH2P NH3 500.00 {sd= 0.031} 103.6880
ANGLe CH2P NH3 HC 500.00 {sd= 0.031} 123.8148
ANGLe CH3E CH1E CH3E 500.00 {sd= 0.031} 110.7707
ANGLe CH3E CH1E HA 500.00 {sd= 0.031} 108.1279
ANGLe CH3E CH1E NH1 500.00 {sd= 0.031} 110.3844
ANGLe CH3E CH1E NH3 500.00 {sd= 0.031} 110.4751
ANGLe CH3E CH2E HA 500.00 {sd= 0.031} 108.0408
ANGLe CH3E CH2E OH1 500.00 {sd= 0.031} 108.0961
ANGLe CR1E C5 NH1 500.00 {sd= 0.031} 105.6758
ANGLe CR1E C5 NR 500.00 {sd= 0.031} 109.3402
ANGLe CR1E C5W CW 500.00 {sd= 0.031} 106.2641
ANGLe CR1E CF CR1E 500.00 {sd= 0.031} 118.6946
ANGLe CR1E CR1E CR1E 500.00 {sd= 0.031} 119.9118
ANGLe CR1E CR1E CR1W 500.00 {sd= 0.031} 121.1513
ANGLe CR1E CR1E CW 500.00 {sd= 0.031} 118.6734
ANGLe CR1E CR1E CY 500.00 {sd= 0.031} 121.1348
ANGLe CR1E CR1E CY2 500.00 {sd= 0.031} 119.6224
ANGLe CR1E CR1E HA 500.00 {sd= 0.031} 119.9433
ANGLe CR1E CR1W CR1W 500.00 {sd= 0.031} 121.4832
ANGLe CR1E CR1W HA 500.00 {sd= 0.031} 118.7598
ANGLe CR1E CW CW 500.00 {sd= 0.031} 118.8347
ANGLe CR1E CY CR1E 500.00 {sd= 0.031} 118.1392
ANGLe CR1E CY2 CR1E 500.00 {sd= 0.031} 120.3463
ANGLe CR1E CY2 OH1 500.00 {sd= 0.031} 119.8269
ANGLe CR1E NH1 CRH 500.00 {sd= 0.031} 106.8630
ANGLe CR1E NH1 CW 500.00 {sd= 0.031} 108.9983
ANGLe CR1E NH1 H 500.00 {sd= 0.031} 125.8235
ANGLe CR1E NR CRH 500.00 {sd= 0.031} 105.7678
ANGLe CR1H C5 NH1 500.00 {sd= 0.031} 106.0900
ANGLe CR1H NH1 CRHH 500.00 {sd= 0.031} 108.9901
ANGLe CR1H NH1 H 500.00 {sd= 0.031} 125.5054
ANGLe CR1W CR1E HA 500.00 {sd= 0.031} 119.1706
ANGLe CR1W CR1W CW 500.00 {sd= 0.031} 117.4515
ANGLe CR1W CR1W HA 500.00 {sd= 0.031} 120.2616
ANGLe CR1W CW CW 500.00 {sd= 0.031} 122.4059
ANGLe CR1W CW NH1 500.00 {sd= 0.031} 130.1860
ANGLe CRH NH1 H 500.00 {sd= 0.031} 126.0322
ANGLe CRHH NH1 H 500.00 {sd= 0.031} 125.1896
ANGLe CW CR1E HA 500.00 {sd= 0.031} 121.0317
ANGLe CW CR1W HA 500.00 {sd= 0.031} 121.7822
ANGLe CW CW NH1 500.00 {sd= 0.031} 107.4081
ANGLe CW NH1 H 500.00 {sd= 0.031} 125.9221
ANGLe CY CH2E HA 500.00 {sd= 0.031} 108.0910
ANGLe CY CR1E HA 500.00 {sd= 0.031} 119.1931
ANGLe CY2 CR1E HA 500.00 {sd= 0.031} 120.3261
ANGLe CY2 OH1 H 500.00 {sd= 0.031} 109.4984
ANGLe H NH2 H 500.00 {sd= 0.031} 123.6294
ANGLe HA CH1E N 500.00 {sd= 0.031} 111.0977
ANGLe HA CH1E NH1 500.00 {sd= 0.031} 108.0508
ANGLe HA CH1E NH3 500.00 {sd= 0.031} 108.5074
ANGLe HA CH2E HA 500.00 {sd= 0.031} 109.4074
ANGLe HA CH2E NH1 500.00 {sd= 0.031} 108.9030
ANGLe HA CH2E NH3 500.00 {sd= 0.031} 108.9390
ANGLe HA CH2E OH1 500.00 {sd= 0.031} 108.6930
ANGLe HA CH2E S 500.00 {sd= 0.031} 107.9228
ANGLe HA CH2E SH1E 500.00 {sd= 0.031} 107.9185
ANGLe HA CH2E SM 500.00 {sd= 0.031} 108.6768
ANGLe HA CH2G HA 500.00 {sd= 0.031} 108.8718
ANGLe HA CH2G NH1 500.00 {sd= 0.031} 108.8510
ANGLe HA CH2G NH3 500.00 {sd= 0.031} 108.8586
ANGLe HA CH2P HA 500.00 {sd= 0.031} 110.4563
ANGLe HA CH2P N 500.00 {sd= 0.031} 110.8278
ANGLe HA CH2P NH3 500.00 {sd= 0.031} 110.7246
ANGLe HA CH3E HA 500.00 {sd= 0.031} 109.4703
ANGLe HA CH3E SM 500.00 {sd= 0.031} 109.4700
ANGLe HA CR1E NH1 500.00 {sd= 0.031} 125.8803
ANGLe HA CR1E NR 500.00 {sd= 0.031} 125.1878
ANGLe HA CR1H NH1 500.00 {sd= 0.031} 126.4359
ANGLe HA CRH NH1 500.00 {sd= 0.031} 124.3534
ANGLe HA CRH NR 500.00 {sd= 0.031} 124.3404
ANGLe HA CRHH NH1 500.00 {sd= 0.031} 125.8381
ANGLe HC NC2 HC 500.00 {sd= 0.031} 120.0016
ANGLe HC NH3 HC 500.00 {sd= 0.031} 108.1992
ANGLe N C O 500.00 {sd= 0.031} 122.0016
ANGLe NC2 C NC2 500.00 {sd= 0.031} 119.7933
ANGLe NC2 C NH1 500.00 {sd= 0.031} 120.1034
ANGLe NH1 C O 500.00 {sd= 0.031} 122.9907
ANGLe NH1 CRH NR 500.00 {sd= 0.031} 111.3061
ANGLe NH1 CRHH NH1 500.00 {sd= 0.031} 108.3237
ANGLe NH2 C O 500.00 {sd= 0.031} 122.6277
ANGLe OC C OC 500.00 {sd= 0.031} 123.3548
IMPRoper C CH1E HA HA 500.00 {sd= 0.031} 0 -70.4072
IMPRoper C CH1E N CH1E 500.00 {sd= 0.031} 0 -179.9829
IMPRoper C CH1E NH1 CH1E 500.00 {sd= 0.031} 0 0.0130
IMPRoper C CH1E NH1 CH2G 500.00 {sd= 0.031} 0 -0.0382
IMPRoper C CH1E OC OC 500.00 {sd= 0.031} 0 0.0210
IMPRoper C CH2E HA HA 500.00 {sd= 0.031} 0 -70.4459
IMPRoper C CH2E O NH2 500.00 {sd= 0.031} 0 0.0124
IMPRoper C CH2E OC OC 500.00 {sd= 0.031} 0 -0.0137
IMPRoper C CH2G N CH1E 500.00 {sd= 0.031} 0 -179.9669
IMPRoper C CH2G NH1 CH1E 500.00 {sd= 0.031} 0 0.0484
IMPRoper C CH2G NH1 CH2G 500.00 {sd= 0.031} 0 -0.0248
IMPRoper C CH2G OC OC 500.00 {sd= 0.031} 0 0.0223
IMPRoper C NC2 H NH1 500.00 {sd= 0.031} 0 -0.0121
IMPRoper C NH1 HA HA 500.00 {sd= 0.031} 0 -70.8745
IMPRoper C NH1 NC2 NC2 500.00 {sd= 0.031} 0 -0.0088
IMPRoper C NH3 HA HA 500.00 {sd= 0.031} 0 70.6479
IMPRoper C O N CH1E 500.00 {sd= 0.031} 0 -0.0235
IMPRoper C O NH1 CH1E 500.00 {sd= 0.031} 0 -179.9689
IMPRoper C O NH1 CH2G 500.00 {sd= 0.031} 0 -180.0127
IMPRoper C5 CH1E HA HA 500.00 {sd= 0.031} 0 -69.9815
IMPRoper C5 CH2E NH1 CR1E 500.00 {sd= 0.031} 0 -0.0386
IMPRoper C5 CH2E NH1 CR1H 500.00 {sd= 0.031} 0 -0.0237
IMPRoper C5 CH2E NR CR1E 500.00 {sd= 0.031} 0 0.0178
IMPRoper C5 CR1E NH1 CRH 500.00 {sd= 0.031} 0 0.0072
IMPRoper C5 CR1E NR CRH 500.00 {sd= 0.031} 0 -0.0138
IMPRoper C5 CR1H NH1 CRHH 500.00 {sd= 0.031} 0 -0.0209
IMPRoper C5 NH1 CRH NR 500.00 {sd= 0.031} 0 -0.0652
IMPRoper C5 NH1 CRHH NH1 500.00 {sd= 0.031} 0 -0.0660
IMPRoper C5 NR CRH NH1 500.00 {sd= 0.031} 0 0.0250
IMPRoper C5W CH1E HA HA 500.00 {sd= 0.031} 0 -70.0142
IMPRoper C5W CW CR1E CR1E 500.00 {sd= 0.031} 0 -179.9506
IMPRoper C5W CW CW CR1W 500.00 {sd= 0.031} 0 179.9618
IMPRoper CF CH1E HA HA 500.00 {sd= 0.031} 0 -70.0169
IMPRoper CF CR1E CR1E CR1E 500.00 {sd= 0.031} 0 0.0069
IMPRoper CF CR1E CR1E HA 500.00 {sd= 0.031} 0 179.9729
IMPRoper CH1E C CH2P N 500.00 {sd= 0.031} 0 0.0332
IMPRoper CH1E C H NH1 50.00 {sd= 0.031} 0 179.9918
IMPRoper CH1E C N CH1E 500.00 {sd= 0.031} 0 179.9873
IMPRoper CH1E C N CH2P 500.00 {sd= 0.031} 0 0.0025
IMPRoper CH1E C NH1 CH1E 500.00 {sd= 0.031} 0 -180.0067 ! peptide planarity
IMPRoper CH1E C NH1 CH2G 500.00 {sd= 0.031} 0 -180.0018
IMPRoper CH1E C NH1 H 50.00 {sd= 0.031} 0 0.0023 ! peptide planarity
IMPRoper CH1E C NH1 HA 2000.00 {sd= 0.031} 0 66.2535
IMPRoper CH1E C NH3 HA 500.00 {sd= 0.031} 0 66.2535
IMPRoper CH1E CH1E HA HA 500.00 {sd= 0.031} 0 -69.6639
IMPRoper CH1E N C CH2G 500.00 {sd= 0.031} 0 179.9856
IMPRoper CH1E N C O 500.00 {sd= 0.031} 0 0.0111
IMPRoper CH1E NH1 C CH2G 500.00 {sd= 0.031} 0 -179.9916
IMPRoper CH1E NH1 C O 500.00 {sd= 0.031} 0 -0.0057 ! peptide planarity
IMPRoper CH2E C N HA 500.00 {sd= 0.031} 0 67.7957
IMPRoper CH2E C NH1 HA 500.00 {sd= 0.031} 0 66.1640
IMPRoper CH2E C NH2 H 500.00 {sd= 0.031} 0 0.0000
IMPRoper CH2E C NH3 HA 500.00 {sd= 0.031} 0 66.3265
IMPRoper CH2E C5W CW CW 500.00 {sd= 0.031} 0 179.9679
IMPRoper CH2E CF CR1E CR1E 500.00 {sd= 0.031} 0 -179.9993
IMPRoper CH2E CH1E HA HA 500.00 {sd= 0.031} 0 -70.0781
IMPRoper CH2E CH2E HA HA 500.00 {sd= 0.031} 0 -70.7825
IMPRoper CH2E CH3E CH1E HA 500.00 {sd= 0.031} 0 -65.2137
IMPRoper CH2E CY CR1E CR1E 500.00 {sd= 0.031} 0 -179.9903
IMPRoper CH2G C CH2P N 500.00 {sd= 0.031} 0 -0.0151
IMPRoper CH2G C H NH1 50.00 {sd= 0.031} 0 180.0020
IMPRoper CH2G C N CH2P 500.00 {sd= 0.031} 0 -0.0116
IMPRoper CH2G C NH1 CH2G 500.00 {sd= 0.031} 0 179.9899
IMPRoper CH2G C NH1 H 50.00 {sd= 0.031} 0 0.0161
IMPRoper CH2G NH1 C O 500.00 {sd= 0.031} 0 -0.0048
IMPRoper CH2P CH1E HA HA 500.00 {sd= 0.031} 0 -71.9385
IMPRoper CH2P CH1E HC HC 500.00 {sd= 0.031} 0 -70.7727
IMPRoper CH2P CH2E HA HA 500.00 {sd= 0.031} 0 -71.8986
IMPRoper CH3E C NH1 HA 500.00 {sd= 0.031} 0 65.9907
IMPRoper CH3E C NH3 HA 500.00 {sd= 0.031} 0 65.6779
IMPRoper CH3E CH1E HA HA 500.00 {sd= 0.031} 0 -70.1069
IMPRoper CH3E CH3E CH1E HA 500.00 {sd= 0.031} 0 -65.0462
IMPRoper CH3E CH3E CH2E HA 500.00 {sd= 0.031} 0 -65.1424
IMPRoper CH3E OH1 CH1E HA 500.00 {sd= 0.031} 0 66.1521
IMPRoper CR1E C5 NH1 CRH 500.00 {sd= 0.031} 0 0.0557
IMPRoper CR1E C5 NR CRH 500.00 {sd= 0.031} 0 -0.0198
IMPRoper CR1E C5W CW CR1E 500.00 {sd= 0.031} 0 179.9645
IMPRoper CR1E CF CR1E CR1E 500.00 {sd= 0.031} 0 -0.0034
IMPRoper CR1E CF CR1E HA 500.00 {sd= 0.031} 0 -179.9624
IMPRoper CR1E CR1E CR1E CR1E 500.00 {sd= 0.031} 0 -0.0034
IMPRoper CR1E CR1E CR1E HA 500.00 {sd= 0.031} 0 179.9935
IMPRoper CR1E CR1E CR1W CR1W 500.00 {sd= 0.031} 0 -0.0413
IMPRoper CR1E CR1E CR1W HA 500.00 {sd= 0.031} 0 -179.9535
IMPRoper CR1E CR1E CW CW 500.00 {sd= 0.031} 0 -0.0109
IMPRoper CR1E CR1E CY CR1E 500.00 {sd= 0.031} 0 0.0135
IMPRoper CR1E CR1E CY2 CR1E 500.00 {sd= 0.031} 0 0.0133
IMPRoper CR1E CR1E CY2 OH1 500.00 {sd= 0.031} 0 -179.9788
IMPRoper CR1E CR1W CR1W CW 500.00 {sd= 0.031} 0 0.0360
IMPRoper CR1E CR1W CR1W HA 500.00 {sd= 0.031} 0 179.9725
IMPRoper CR1E CW CW CR1W 500.00 {sd= 0.031} 0 0.0072
IMPRoper CR1E CW CW NH1 500.00 {sd= 0.031} 0 -179.9720
IMPRoper CR1E CY CR1E HA 500.00 {sd= 0.031} 0 -179.9985
IMPRoper CR1E CY2 CR1E HA 500.00 {sd= 0.031} 0 179.9891
IMPRoper CR1E NH1 C5 HA 500.00 {sd= 0.031} 0 -0.0175
IMPRoper CR1E NH1 CRH NR 500.00 {sd= 0.031} 0 -0.0206
IMPRoper CR1E NH1 CW CR1W 500.00 {sd= 0.031} 0 -179.9685
IMPRoper CR1E NR C5 HA 500.00 {sd= 0.031} 0 -0.0096
IMPRoper CR1E NR CRH NH1 500.00 {sd= 0.031} 0 0.0490
IMPRoper CR1H C5 NH1 CRHH 500.00 {sd= 0.031} 0 0.0496
IMPRoper CR1H NH1 C5 HA 500.00 {sd= 0.031} 0 0.0047
IMPRoper CR1H NH1 CRHH NH1 500.00 {sd= 0.031} 0 0.0534
IMPRoper CR1W CR1E CR1E CW 500.00 {sd= 0.031} 0 0.0275
IMPRoper CR1W CR1E CR1E HA 500.00 {sd= 0.031} 0 -179.9902
IMPRoper CR1W CR1W CR1E HA 500.00 {sd= 0.031} 0 179.9587
IMPRoper CR1W CR1W CW CW 500.00 {sd= 0.031} 0 -0.0194
IMPRoper CR1W CR1W CW NH1 500.00 {sd= 0.031} 0 179.9546
IMPRoper CRH NH1 NR HA 500.00 {sd= 0.031} 0 0.0429
IMPRoper CRH NR NH1 HA 500.00 {sd= 0.031} 0 -0.0123
IMPRoper CRHH NH1 NH1 HA 500.00 {sd= 0.031} 0 0.0414
IMPRoper CW CW NH1 H 500.00 {sd= 0.031} 0 179.9788
IMPRoper CW NH1 CR1E HA 500.00 {sd= 0.031} 0 -179.9528
IMPRoper CY CH1E HA HA 500.00 {sd= 0.031} 0 -70.0662
IMPRoper CY CR1E CR1E CY2 500.00 {sd= 0.031} 0 -0.0270
IMPRoper CY CR1E CR1E HA 500.00 {sd= 0.031} 0 -179.9841
IMPRoper CY2 CR1E CR1E HA 500.00 {sd= 0.031} 0 179.9517
IMPRoper H C CH2E NH1 500.00 {sd= 0.031} 0 0.0051
IMPRoper H C5 CRH NH1 500.00 {sd= 0.031} 0 0.0263
IMPRoper H C5 CRHH NH1 500.00 {sd= 0.031} 0 0.0282
IMPRoper H H C NH2 500.00 {sd= 0.031} 0 0.0032
IMPRoper HA CH1E HA HA 500.00 {sd= 0.031} 0 -66.5692
IMPRoper HA CH2E HA HA 500.00 {sd= 0.031} 0 -66.5934
IMPRoper HA HA CH1E OH1 500.00 {sd= 0.031} 0 -69.8494
IMPRoper HA HA CH1E S 500.00 {sd= 0.031} 0 -72.0980
IMPRoper HA HA CH1E SH1E 500.00 {sd= 0.031} 0 -72.0234
IMPRoper HA HA CH2E NH1 500.00 {sd= 0.031} 0 -70.1253
IMPRoper HA HA CH2E NH3 500.00 {sd= 0.031} 0 -70.4126
IMPRoper HA HA CH2E SM 500.00 {sd= 0.031} 0 -72.4655
IMPRoper HA HA CH2P N 500.00 {sd= 0.031} 0 -72.1561
IMPRoper HA HA CH2P NH3 500.00 {sd= 0.031} 0 -71.9018
IMPRoper HA HA SM HA 500.00 {sd= 0.031} 0 -65.1411
IMPRoper HA NH1 CH1E C 500.00 {sd= 0.031} 0 -120.0000
IMPRoper HC CH1E HC HC 500.00 {sd= 0.031} 0 -66.4313
IMPRoper HC CH2E HC HC 500.00 {sd= 0.031} 0 -66.4262
IMPRoper HC CH2G HC HC 500.00 {sd= 0.031} 0 -66.4073
IMPRoper HC HC C NC2 500.00 {sd= 0.031} 0 -0.0094
IMPRoper HC NC2 C NH1 500.00 {sd= 0.031} 0 0.0000
IMPRoper NH1 C5 CR1E NR 500.00 {sd= 0.031} 0 -0.0249
IMPRoper NH1 C5 CR1H NH1 500.00 {sd= 0.031} 0 -0.0178
IMPRoper NH1 CR1E C5 NR 500.00 {sd= 0.031} 0 0.0078
DIHEdral C CH2E CH2E CH1E 0.00 {sd= 0.031} 3 0.0000
DIHEdral CH1E CH1E CH2E CH3E 0.00 {sd= 0.031} 3 0.0000
DIHEdral CH1E CH2E CH2E CH2E 0.00 {sd= 0.031} 3 0.0000
DIHEdral CH1E CH2E CH2E SM 0.00 {sd= 0.031} 3 0.0000
DIHEdral CH1E CH2E CY CR1E 0.00 {sd= 0.031} 3 0.0000
DIHEdral CH2E CH1E CH1E NH1 0.00 {sd= 0.031} 3 0.0000
DIHEdral CH2E CH2E CH2E CH2E 0.00 {sd= 0.031} 3 0.0000
DIHEdral CH2E CH2E CH2E NH1 0.00 {sd= 0.031} 3 0.0000
DIHEdral CH2E CH2E NH1 C 0.00 {sd= 0.031} 3 0.0000
DIHEdral CH2E CH2E SM CH3E 0.00 {sd= 0.031} 3 0.0000
DIHEdral CH3E CH1E CH1E NH1 0.00 {sd= 0.031} 3 0.0000
DIHEdral CH3E CH1E CH2E CH1E 0.00 {sd= 0.031} 3 0.0000
DIHEdral CR1E C5W CH2E CH1E 0.00 {sd= 0.031} 3 0.0000
DIHEdral CR1E CF CH2E CH1E 0.00 {sd= 0.031} 3 0.0000
DIHEdral NH1 C5 CH2E CH1E 0.00 {sd= 0.031} 3 0.0000
DIHEdral NH1 CH1E CH2E C 0.00 {sd= 0.031} 3 0.0000
DIHEdral NH1 CH1E CH2E C5 0.00 {sd= 0.031} 3 0.0000
DIHEdral NH1 CH1E CH2E C5W 0.00 {sd= 0.031} 3 0.0000
DIHEdral NH1 CH1E CH2E CF 0.00 {sd= 0.031} 3 0.0000
DIHEdral NH1 CH1E CH2E CH1E 0.00 {sd= 0.031} 3 0.0000
DIHEdral NH1 CH1E CH2E CH2E 0.00 {sd= 0.031} 3 0.0000
DIHEdral NH1 CH1E CH2E CY 0.00 {sd= 0.031} 3 0.0000
DIHEdral NH1 CH1E CH2E OH1 0.00 {sd= 0.031} 3 0.0000
DIHEdral NH1 CH1E CH2E S 0.00 {sd= 0.031} 3 0.0000
DIHEdral NH1 CH1E CH2E SH1E 0.00 {sd= 0.031} 3 0.0000
DIHEdral NH3 CH1E CH2E C 0.00 {sd= 0.031} 3 0.0000 {Nter}
DIHEdral NH3 CH1E CH2E C5 0.00 {sd= 0.031} 3 0.0000
DIHEdral NH3 CH1E CH2E C5W 0.00 {sd= 0.031} 3 0.0000
DIHEdral NH3 CH1E CH2E CF 0.00 {sd= 0.031} 3 0.0000
DIHEdral NH3 CH1E CH2E CH1E 0.00 {sd= 0.031} 3 0.0000
DIHEdral NH3 CH1E CH1E CH2E 0.00 {sd= 0.031} 3 0.0000
DIHEdral NH3 CH1E CH1E CH3E 0.00 {sd= 0.031} 3 0.0000
DIHEdral NH3 CH1E CH2E CH2E 0.00 {sd= 0.031} 3 0.0000
DIHEdral NH3 CH1E CH2E CY 0.00 {sd= 0.031} 3 0.0000
DIHEdral NH3 CH1E CH2E OH1 0.00 {sd= 0.031} 3 0.0000
DIHEdral NH3 CH1E CH2E S 0.00 {sd= 0.031} 3 0.0000
DIHEdral NH3 CH1E CH2E SH1E 0.00 {sd= 0.031} 3 0.0000
DIHEdral NH3 CH2E CH2E CH2E 0.00 {sd= 0.031} 3 0.0000 {Lys}
DIHEdral NR C5 CH2E CH1E 0.00 {sd= 0.031} 3 0.0000
DIHEdral O C CH2E CH1E 0.00 {sd= 0.031} 3 0.0000
DIHEdral OC C CH2E CH1E 0.00 {sd= 0.031} 3 0.0000
DIHEdral O C CH2E CH2E 0.00 {sd= 0.031} 3 0.0000
DIHEdral OC C CH2E CH2E 0.00 {sd= 0.031} 3 0.0000
NONBonded C 0.0903 3.3409 0.0903 3.3409
NONBonded CR1E 0.1200 3.3409 0.1200 3.3409
NONBonded CF 0.1200 3.3409 0.1200 3.3409
NONBonded CY 0.1200 3.3409 0.1200 3.3409
NONBonded CY2 0.1200 3.3409 0.1200 3.3409
NONBonded CR1W 0.1200 3.3409 0.1200 3.3409
NONBonded CW 0.1450 3.3409 0.1450 3.3409
NONBonded C5W 0.1450 3.3409 0.1450 3.3409
NONBonded CN 0.1450 3.3409 0.1450 3.3409
NONBonded C5 0.1200 3.3409 0.1200 3.3409
NONBonded CH1E 0.0903 3.3409 0.0903 3.3409
NONBonded CH2E 0.0903 3.3409 0.0903 3.3409
NONBonded CH3E 0.0903 3.3409 0.0903 3.3409
NONBonded CH2G 0.0903 3.3409 0.0903 3.3409
NONBonded CH2P 0.1450 3.3409 0.1450 3.3409
NONBonded CRH 0.1200 3.3409 0.1200 3.3409
NONBonded CR1H 0.1200 3.3409 0.1200 3.3409
NONBonded CRHH 0.1200 3.3409 0.1200 3.3409
NONBonded H 0.0498 2.2272 0.0498 2.2272
NONBonded HA 0.0045 2.2272 0.0045 2.2272
NONBonded HC 0.0498 2.2272 0.0498 2.2272
NONBonded N 0.1592 3.0068 0.1592 3.0068
NONBonded NR 0.1592 3.0068 0.1592 3.0068
NONBonded NH1 0.1592 3.0068 0.1592 3.0068
NONBonded NH2 0.1592 3.0068 0.1592 3.0068
NONBonded NH3 0.1592 3.0068 0.1592 3.0068
NONBonded NC2 0.1592 3.0068 0.1592 3.0068
NONBonded O 0.2342 2.7755 0.2342 2.7755
NONBonded OC 1.0244 2.7755 1.0244 2.7755
NONBonded OH1 0.2342 2.7755 0.2342 2.7755
NONBonded S 0.0239 3.7458 0.0239 3.7458
NONBonded SM 0.0239 3.7458 0.0239 3.7458
NONBonded SH1E 0.0239 3.7458 0.0239 3.7458
NBFIx H NR 44.200 1.000 44.200 1.000
NBFIx H O 44.200 1.000 44.200 1.000
NBFIx H OC 44.200 1.000 44.200 1.000
NBFIx H OH1 44.200 1.000 44.200 1.000
NBFIx HC NR 44.200 1.000 44.200 1.000
NBFIx HC O 44.200 1.000 44.200 1.000
NBFIx HC OC 44.200 1.000 44.200 1.000
NBFIx HC OH1 44.200 1.000 44.200 1.000
set echo on message on end
! axis.par
remark para_anis.pro
remark molecule for anisotropy
set message off echo off end
evaluate ($kbon = 1000) ! kcal / mol-A^2
evaluate ($kang = 1000) ! kcal / mol-rad^2
! BONDS
bonds OOO XXX $kbon 3.00
bonds OOO YYY $kbon 3.00
bonds OOO ZZZ $kbon 3.00
! ANGLES
angle XXX OOO YYY $kang 90.0
angle XXX OOO ZZZ $kang 90.0
angle YYY OOO ZZZ $kang 90.0
NONBonded XXX 0.145 3.2072 0.145 3.2072
NONBonded YYY 0.145 3.2072 0.145 3.2072
NONBonded ZZZ 0.145 3.2072 0.145 3.2072
NONBonded OOO 0.145 3.2072 0.145 3.2072
set message on echo on end
! end of parameter files ****************************
Contact the webmaster for help, if required. Thursday, April 25, 2024 12:13:05 AM GMT (wattos1)