*HEADER    IMMUNE SYSTEM                           29-DEC-06   2OED              
*TITLE     GB3 SOLUTION STRUCTURE OBTAINED BY REFINEMENT OF X-RAY                
*TITLE    2 STRUCTURE WITH DIPOLAR COUPLINGS                                     
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: IMMUNOGLOBULIN G-BINDING PROTEIN G;                        
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: THIRD IGG-BINDING DOMAIN;                                  
*COMPND   5 SYNONYM: IGG-BINDING PROTEIN G;                                      
*COMPND   6 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS SP. GROUP G;                      
*SOURCE   3 ORGANISM_COMMON: BACTERIA;                                           
*SOURCE   4 GENE: SPG;                                                           
*SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   6 EXPRESSION_SYSTEM_COMMON: BACTERIA;                                  
*SOURCE   7 EXPRESSION_SYSTEM_STRAIN: HMS174;                                    
*SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
*SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PET-11A                                   
*KEYWDS    IMMUNE SYSTEM, RESIDUAL DIPOLAR COUPLINGS                             
*EXPDTA    NMR                                                                   
*AUTHOR    T.S.ULMER, B.E.RAMIREZ, F.DELAGLIO, A.BAX, A.GRISHAEV                 
*REVDAT   1   30-JAN-07 2OED    0                                                


! 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 ****************************


! JNC-derived heavy atom distance restraints for backbone/backbone H-bonds
! hbonds.dat

assi (segi GB3N and resi 18 and name O)(segi GB3N and resi  3 and name  N)  2.88 0.10 0.10
assi (segi GB3N and resi 50 and name O)(segi GB3N and resi  4 and name  N)  3.04 0.10 0.10
assi (segi GB3N and resi 16 and name O)(segi GB3N and resi  5 and name  N)  2.88 0.10 0.10
assi (segi GB3N and resi 14 and name O)(segi GB3N and resi  7 and name  N)  2.85 0.10 0.10
assi (segi GB3N and resi 54 and name O)(segi GB3N and resi  8 and name  N)  2.87 0.10 0.10
assi (segi GB3N and resi 12 and name O)(segi GB3N and resi  9 and name  N)  2.94 0.10 0.10
assi (segi GB3N and resi  7 and name O)(segi GB3N and resi 14 and name  N)  3.10 0.10 0.10
assi (segi GB3N and resi  5 and name O)(segi GB3N and resi 16 and name  N)  3.02 0.10 0.10
assi (segi GB3N and resi  3 and name O)(segi GB3N and resi 18 and name  N)  2.99 0.10 0.10
assi (segi GB3N and resi  1 and name O)(segi GB3N and resi 20 and name  N)  2.97 0.10 0.10 
assi (segi GB3N and resi 22 and name O)(segi GB3N and resi 26 and name  N)  3.24 0.10 0.10
assi (segi GB3N and resi 23 and name O)(segi GB3N and resi 27 and name  N)  2.90 0.10 0.10
assi (segi GB3N and resi 24 and name O)(segi GB3N and resi 28 and name  N)  3.14 0.10 0.10
assi (segi GB3N and resi 25 and name O)(segi GB3N and resi 29 and name  N)  3.17 0.10 0.10
assi (segi GB3N and resi 26 and name O)(segi GB3N and resi 30 and name  N)  2.91 0.10 0.10
assi (segi GB3N and resi 27 and name O)(segi GB3N and resi 31 and name  N)  2.84 0.10 0.10
assi (segi GB3N and resi 28 and name O)(segi GB3N and resi 32 and name  N)  3.06 0.10 0.10
assi (segi GB3N and resi 29 and name O)(segi GB3N and resi 33 and name  N)  2.98 0.10 0.10
assi (segi GB3N and resi 30 and name O)(segi GB3N and resi 34 and name  N)  2.91 0.10 0.10
assi (segi GB3N and resi 31 and name O)(segi GB3N and resi 35 and name  N)  2.93 0.10 0.10
assi (segi GB3N and resi 32 and name O)(segi GB3N and resi 36 and name  N)  2.82 0.10 0.10
assi (segi GB3N and resi 33 and name O)(segi GB3N and resi 37 and name  N)  3.16 0.10 0.10
assi (segi GB3N and resi 35 and name O)(segi GB3N and resi 38 and name  N)  3.17 0.10 0.10
assi (segi GB3N and resi 34 and name O)(segi GB3N and resi 39 and name  N)  2.90 0.10 0.10
assi (segi GB3N and resi 55 and name O)(segi GB3N and resi 42 and name  N)  2.95 0.10 0.10
assi (segi GB3N and resi 53 and name O)(segi GB3N and resi 44 and name  N)  2.95 0.10 0.10
assi (segi GB3N and resi 51 and name O)(segi GB3N and resi 46 and name  N)  2.95 0.10 0.10
assi (segi GB3N and resi 46 and name O)(segi GB3N and resi 49 and name  N)  3.34 0.10 0.10 
assi (segi GB3N and resi 46 and name O)(segi GB3N and resi 51 and name  N)  3.26 0.10 0.10 
assi (segi GB3N and resi  4 and name O)(segi GB3N and resi 52 and name  N)  2.80 0.10 0.10
assi (segi GB3N and resi 44 and name O)(segi GB3N and resi 53 and name  N)  2.92 0.10 0.10 
assi (segi GB3N and resi  6 and name O)(segi GB3N and resi 54 and name  N)  3.01 0.10 0.10
assi (segi GB3N and resi 42 and name O)(segi GB3N and resi 55 and name  N)  2.99 0.10 0.10
assi (segi GB3N and resi  8 and name O)(segi GB3N and resi 56 and name  N)  3.03 0.10 0.10

! RDCs in 5 media are below, the ones that are commented out are 
! affected by dynamics and were excluded from the structure calculation

! medium A

! rcds_A_CAC.dat
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   2 and name  C   )
       ( segi GB3N and resi   2 and name  CA  )  -1.579 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   3 and name  C   )
       ( segi GB3N and resi   3 and name  CA  )  -3.240 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   4 and name  C   )
       ( segi GB3N and resi   4 and name  CA  )  -0.906 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   5 and name  C   )
       ( segi GB3N and resi   5 and name  CA  )  -3.766 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   6 and name  C   )
       ( segi GB3N and resi   6 and name  CA  )  -0.942 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   7 and name  C   )
       ( segi GB3N and resi   7 and name  CA  )  -5.069 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   8 and name  C   )
       ( segi GB3N and resi   8 and name  CA  )  -0.653 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   9 and name  C   )
       ( segi GB3N and resi   9 and name  CA  )  -5.592 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  12 and name  C   )
       ( segi GB3N and resi  12 and name  CA  )   2.284 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  13 and name  C   )
       ( segi GB3N and resi  13 and name  CA  )  -2.267 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  14 and name  C   )
       ( segi GB3N and resi  14 and name  CA  )  -3.154 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  15 and name  C   )
       ( segi GB3N and resi  15 and name  CA  )  -1.073 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  16 and name  C   )
       ( segi GB3N and resi  16 and name  CA  )  -2.778 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  17 and name  C   )
       ( segi GB3N and resi  17 and name  CA  )  -1.404 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  19 and name  C   )
       ( segi GB3N and resi  19 and name  CA  )   1.123 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  21 and name  C   )
       ( segi GB3N and resi  21 and name  CA  )   3.047 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  22 and name  C   )
       ( segi GB3N and resi  22 and name  CA  )  -6.355 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  23 and name  C   )
       ( segi GB3N and resi  23 and name  CA  )   1.469 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  27 and name  C   )
       ( segi GB3N and resi  27 and name  CA  )   2.827 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  28 and name  C   )
       ( segi GB3N and resi  28 and name  CA  )   3.352 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  29 and name  C   )
       ( segi GB3N and resi  29 and name  CA  )  -5.988 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  30 and name  C   )
       ( segi GB3N and resi  30 and name  CA  )  -1.041 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  31 and name  C   )
       ( segi GB3N and resi  31 and name  CA  )   3.967 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  32 and name  C   )
       ( segi GB3N and resi  32 and name  CA  )  -0.380 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  33 and name  C   )
       ( segi GB3N and resi  33 and name  CA  )  -6.058 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  34 and name  C   )
       ( segi GB3N and resi  34 and name  CA  )   1.194 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  35 and name  C   )
       ( segi GB3N and resi  35 and name  CA  )   3.851 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  36 and name  C   )
       ( segi GB3N and resi  36 and name  CA  )  -3.454 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  37 and name  C   )
       ( segi GB3N and resi  37 and name  CA  )  -3.213 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  38 and name  C   )
       ( segi GB3N and resi  38 and name  CA  )   3.026 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  42 and name  C   )
       ( segi GB3N and resi  42 and name  CA  )  -1.931 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  43 and name  C   )
       ( segi GB3N and resi  43 and name  CA  )   3.132 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  44 and name  C   )
       ( segi GB3N and resi  44 and name  CA  )  -2.915 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  45 and name  C   )
       ( segi GB3N and resi  45 and name  CA  )   2.879 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  47 and name  C   )
       ( segi GB3N and resi  47 and name  CA  )   2.031 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  48 and name  C   )
       ( segi GB3N and resi  48 and name  CA  )   4.071 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  49 and name  C   )
       ( segi GB3N and resi  49 and name  CA  )   2.542 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  50 and name  C   )
       ( segi GB3N and resi  50 and name  CA  )  -1.149 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  51 and name  C   )
       ( segi GB3N and resi  51 and name  CA  )   1.065 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  52 and name  C   )
       ( segi GB3N and resi  52 and name  CA  )  -4.706 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  53 and name  C   )
       ( segi GB3N and resi  53 and name  CA  )   1.505 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  54 and name  C   )
       ( segi GB3N and resi  54 and name  CA  )  -5.869 0.20 0.20
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  55 and name  C   )
       ( segi GB3N and resi  55 and name  CA  )  -0.263 0.20 0.20
 
{
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  10 and name  C   )
       ( segi GB3N and resi  10 and name  CA  )   3.795 0.20 0.20 1
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  11 and name  C   )
       ( segi GB3N and resi  11 and name  CA  )  -2.830 0.20 0.20 1
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  24 and name  C   )
       ( segi GB3N and resi  24 and name  CA  )   3.502 0.20 0.20 1
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  25 and name  C   )
       ( segi GB3N and resi  25 and name  CA  )  -2.526 0.20 0.20 1
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  26 and name  C   )
       ( segi GB3N and resi  26 and name  CA  )  -2.976 0.20 0.20 1
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  39 and name  C   )
       ( segi GB3N and resi  39 and name  CA  )   1.869 0.20 0.20 1
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  40 and name  C   )
       ( segi GB3N and resi  40 and name  CA  )   1.813 0.20 0.20 1
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  41 and name  C   )
       ( segi GB3N and resi  41 and name  CA  )   0.338 0.20 0.20 1
}

! rcds_A_CAHA.dat
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   2 and name  CA  )
       ( segi GB3N and resi   2 and name  HA  )  29.248 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   3 and name  CA  )
       ( segi GB3N and resi   3 and name  HA  )  36.404 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   4 and name  CA  )
       ( segi GB3N and resi   4 and name  HA  )  41.096 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   5 and name  CA  )
       ( segi GB3N and resi   5 and name  HA  )  42.639 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   6 and name  CA  )
       ( segi GB3N and resi   6 and name  HA  )  37.904 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   7 and name  CA  )
       ( segi GB3N and resi   7 and name  HA  )  26.974 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   8 and name  CA  )
       ( segi GB3N and resi   8 and name  HA  )  23.801 1.0 1.0
  
!assign (               resi 501 and name  OO  )
!       (               resi 501 and name  Z   )
!       (               resi 501 and name  X   )
!       (               resi 501 and name  Y   )
!       ( segi GB3N and resi   9 and name  CA  )
!       ( segi GB3N and resi   9 and name  HA# )  54.500 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  12 and name  CA  )
       ( segi GB3N and resi  12 and name  HA  )  30.329 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  13 and name  CA  )
       ( segi GB3N and resi  13 and name  HA  )  26.588 1.0 1.0
  
!assign (               resi 501 and name  OO  )
!       (               resi 501 and name  Z   )
!       (               resi 501 and name  X   )
!       (               resi 501 and name  Y   )
!       ( segi GB3N and resi  14 and name  CA  )
!       ( segi GB3N and resi  14 and name  HA# )  54.760 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  15 and name  CA  )
       ( segi GB3N and resi  15 and name  HA  )  34.267 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  16 and name  CA  )
       ( segi GB3N and resi  16 and name  HA  )  33.305 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  17 and name  CA  )
       ( segi GB3N and resi  17 and name  HA  )  39.254 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  18 and name  CA  )
       ( segi GB3N and resi  18 and name  HA  )  41.240 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  19 and name  CA  )
       ( segi GB3N and resi  19 and name  HA  )  31.762 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  20 and name  CA  )
       ( segi GB3N and resi  20 and name  HA  )  10.636 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  21 and name  CA  )
       ( segi GB3N and resi  21 and name  HA  )   9.944 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  22 and name  CA  )
       ( segi GB3N and resi  22 and name  HA  )  27.710 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  23 and name  CA  )
       ( segi GB3N and resi  23 and name  HA  )  19.491 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  27 and name  CA  )
       ( segi GB3N and resi  27 and name  HA  ) -34.244 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  28 and name  CA  )
       ( segi GB3N and resi  28 and name  HA  ) -20.276 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  29 and name  CA  )
       ( segi GB3N and resi  29 and name  HA  )  32.192 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  30 and name  CA  )
       ( segi GB3N and resi  30 and name  HA  )  33.187 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  31 and name  CA  )
       ( segi GB3N and resi  31 and name  HA  ) -51.346 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  32 and name  CA  )
       ( segi GB3N and resi  32 and name  HA  )   4.506 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  33 and name  CA  )
       ( segi GB3N and resi  33 and name  HA  )  42.230 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  34 and name  CA  )
       ( segi GB3N and resi  34 and name  HA  )  -3.207 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  35 and name  CA  )
       ( segi GB3N and resi  35 and name  HA  ) -41.750 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  36 and name  CA  )
       ( segi GB3N and resi  36 and name  HA  )  24.039 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  37 and name  CA  )
       ( segi GB3N and resi  37 and name  HA  )  37.686 1.0 1.0
  
!assign (               resi 501 and name  OO  )
!       (               resi 501 and name  Z   )
!       (               resi 501 and name  X   )
!       (               resi 501 and name  Y   )
!       ( segi GB3N and resi  38 and name  CA  )
!       ( segi GB3N and resi  38 and name  HA# )  -1.692 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  42 and name  CA  )
       ( segi GB3N and resi  42 and name  HA  )   6.185 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  43 and name  CA  )
       ( segi GB3N and resi  43 and name  HA  )  27.419 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  44 and name  CA  )
       ( segi GB3N and resi  44 and name  HA  )  23.599 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  45 and name  CA  )
       ( segi GB3N and resi  45 and name  HA  )  37.344 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  46 and name  CA  )
       ( segi GB3N and resi  46 and name  HA  )  40.329 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  47 and name  CA  )
       ( segi GB3N and resi  47 and name  HA  )  30.267 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  48 and name  CA  )
       ( segi GB3N and resi  48 and name  HA  ) -56.646 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  49 and name  CA  )
       ( segi GB3N and resi  49 and name  HA  )  -3.485 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  50 and name  CA  )
       ( segi GB3N and resi  50 and name  HA  )  23.735 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  51 and name  CA  )
       ( segi GB3N and resi  51 and name  HA  )  34.829 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  52 and name  CA  )
       ( segi GB3N and resi  52 and name  HA  )  43.214 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  53 and name  CA  )
       ( segi GB3N and resi  53 and name  HA  )  39.814 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  54 and name  CA  )
       ( segi GB3N and resi  54 and name  HA  )  36.424 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  55 and name  CA  )
       ( segi GB3N and resi  55 and name  HA  )  29.428 1.0 1.0

{
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  10 and name  CA  )
       ( segi GB3N and resi  10 and name  HA  )  18.139 1.0 1.0 1
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  11 and name  CA  )
       ( segi GB3N and resi  11 and name  HA  ) -23.085 1.0 1.0 1
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  24 and name  CA  )
       ( segi GB3N and resi  24 and name  HA  ) -52.233 1.0 1.0 1
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  25 and name  CA  )
       ( segi GB3N and resi  25 and name  HA  )  25.500 1.0 1.0 1
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  26 and name  CA  )
       ( segi GB3N and resi  26 and name  HA  )  41.889 1.0 1.0 1
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  39 and name  CA  )
       ( segi GB3N and resi  39 and name  HA  ) -59.692 1.0 1.0 1
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  40 and name  CA  )
       ( segi GB3N and resi  40 and name  HA  ) -56.871 1.0 1.0 1
  
!assign (               resi 501 and name  OO  )
!       (               resi 501 and name  Z   )
!       (               resi 501 and name  X   )
!       (               resi 501 and name  Y   )
!       ( segi GB3N and resi  41 and name  CA  )
!       ( segi GB3N and resi  41 and name  HA# ) -22.020 1.0 1.0
}

! rcds_A_CN.dat
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   2 and name  C   )
       ( segi GB3N and resi   3 and name  N   )  -0.320 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   3 and name  C   )
       ( segi GB3N and resi   4 and name  N   )  -1.906 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   4 and name  C   )
       ( segi GB3N and resi   5 and name  N   )  -0.024 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   5 and name  C   )
       ( segi GB3N and resi   6 and name  N   )  -0.476 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   6 and name  C   )
       ( segi GB3N and resi   7 and name  N   )   0.578 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   7 and name  C   )
       ( segi GB3N and resi   8 and name  N   )   0.944 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   8 and name  C   )
       ( segi GB3N and resi   9 and name  N   )   2.356 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   9 and name  C   )
       ( segi GB3N and resi  10 and name  N   )  -0.564 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  12 and name  C   )
       ( segi GB3N and resi  13 and name  N   )   1.016 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  13 and name  C   )
       ( segi GB3N and resi  14 and name  N   )  -1.894 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  14 and name  C   )
       ( segi GB3N and resi  15 and name  N   )  -1.914 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  15 and name  C   )
       ( segi GB3N and resi  16 and name  N   )  -1.834 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  17 and name  C   )
       ( segi GB3N and resi  18 and name  N   )  -1.150 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  18 and name  C   )
       ( segi GB3N and resi  19 and name  N   )  -2.606 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  19 and name  C   )
       ( segi GB3N and resi  20 and name  N   )   1.722 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  20 and name  C   )
       ( segi GB3N and resi  21 and name  N   )  -1.028 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  21 and name  C   )
       ( segi GB3N and resi  22 and name  N   )  -1.952 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  22 and name  C   )
       ( segi GB3N and resi  23 and name  N   )   0.950 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  23 and name  C   )
       ( segi GB3N and resi  24 and name  N   )  -0.274 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  27 and name  C   )
       ( segi GB3N and resi  28 and name  N   )  -1.928 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  28 and name  C   )
       ( segi GB3N and resi  29 and name  N   )   0.528 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  30 and name  C   )
       ( segi GB3N and resi  31 and name  N   )   1.348 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  31 and name  C   )
       ( segi GB3N and resi  32 and name  N   )  -1.522 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  32 and name  C   )
       ( segi GB3N and resi  33 and name  N   )   1.216 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  33 and name  C   )
       ( segi GB3N and resi  34 and name  N   )   1.898 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  34 and name  C   )
       ( segi GB3N and resi  35 and name  N   )  -0.472 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  35 and name  C   )
       ( segi GB3N and resi  36 and name  N   )  -0.618 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  36 and name  C   )
       ( segi GB3N and resi  37 and name  N   )   1.366 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  37 and name  C   )
       ( segi GB3N and resi  38 and name  N   )   1.742 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  38 and name  C   )
       ( segi GB3N and resi  39 and name  N   )  -0.444 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  42 and name  C   )
       ( segi GB3N and resi  43 and name  N   )  -2.984 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  43 and name  C   )
       ( segi GB3N and resi  44 and name  N   )   0.968 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  44 and name  C   )
       ( segi GB3N and resi  45 and name  N   )  -0.594 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  45 and name  C   )
       ( segi GB3N and resi  46 and name  N   )   0.940 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  46 and name  C   )
       ( segi GB3N and resi  47 and name  N   )  -0.402 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  47 and name  C   )
       ( segi GB3N and resi  48 and name  N   )  -0.194 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  48 and name  C   )
       ( segi GB3N and resi  49 and name  N   )  -0.868 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  49 and name  C   )
       ( segi GB3N and resi  50 and name  N   )   0.326 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  50 and name  C   )
       ( segi GB3N and resi  51 and name  N   )  -2.602 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  51 and name  C   )
       ( segi GB3N and resi  52 and name  N   )   1.666 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  52 and name  C   )
       ( segi GB3N and resi  53 and name  N   )  -1.054 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  53 and name  C   )
       ( segi GB3N and resi  54 and name  N   )   0.352 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  54 and name  C   )
       ( segi GB3N and resi  55 and name  N   )   0.076 0.125 0.125
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  55 and name  C   )
       ( segi GB3N and resi  56 and name  N   )  -0.386 0.125 0.125
  
{
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  10 and name  C   )
       ( segi GB3N and resi  11 and name  N   )  -0.012 0.125 0.125 1
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  11 and name  C   )
       ( segi GB3N and resi  12 and name  N   )  -1.896 0.125 0.125 1
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  24 and name  C   )
       ( segi GB3N and resi  25 and name  N   )  -1.320 0.125 0.125 1
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  25 and name  C   )
       ( segi GB3N and resi  26 and name  N   )   1.084 0.125 0.125 1
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  26 and name  C   )
       ( segi GB3N and resi  27 and name  N   )   1.820 0.125 0.125 1
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  39 and name  C   )
       ( segi GB3N and resi  40 and name  N   )  -0.262 0.125 0.125 1
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  40 and name  C   )
       ( segi GB3N and resi  41 and name  N   )   0.222 0.125 0.125 1
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  41 and name  C   )
       ( segi GB3N and resi  42 and name  N   )   1.784 0.125 0.125 1
}

! rcds_A_NHN.dat
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   3 and name  HN  )
       ( segi GB3N and resi   3 and name  N   )  17.168 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   4 and name  HN  )
       ( segi GB3N and resi   4 and name  N   )  21.874 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   5 and name  HN  )
       ( segi GB3N and resi   5 and name  N   )  20.181 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   6 and name  HN  )
       ( segi GB3N and resi   6 and name  N   )  17.237 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   7 and name  HN  )
       ( segi GB3N and resi   7 and name  N   )  16.428 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   8 and name  HN  )
       ( segi GB3N and resi   8 and name  N   )   5.470 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi   9 and name  HN  )
       ( segi GB3N and resi   9 and name  N   )  12.408 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  12 and name  HN  )
       ( segi GB3N and resi  12 and name  N   )  16.178 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  13 and name  HN  )
       ( segi GB3N and resi  13 and name  N   )  15.896 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  14 and name  HN  )
       ( segi GB3N and resi  14 and name  N   )  19.671 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  15 and name  HN  )
       ( segi GB3N and resi  15 and name  N   )  19.811 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  16 and name  HN  )
       ( segi GB3N and resi  16 and name  N   )  21.622 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  17 and name  HN  )
       ( segi GB3N and resi  17 and name  N   )  21.296 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  18 and name  HN  )
       ( segi GB3N and resi  18 and name  N   )  19.770 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  19 and name  HN  )
       ( segi GB3N and resi  19 and name  N   )  19.137 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  20 and name  HN  )
       ( segi GB3N and resi  20 and name  N   )  12.772 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  21 and name  HN  )
       ( segi GB3N and resi  21 and name  N   )  14.060 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  22 and name  HN  )
       ( segi GB3N and resi  22 and name  N   )   7.346 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  23 and name  HN  )
       ( segi GB3N and resi  23 and name  N   )  10.892 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  28 and name  HN  )
       ( segi GB3N and resi  28 and name  N   ) -20.215 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  29 and name  HN  )
       ( segi GB3N and resi  29 and name  N   )  -2.426 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  30 and name  HN  )
       ( segi GB3N and resi  30 and name  N   )   0.908 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  31 and name  HN  )
       ( segi GB3N and resi  31 and name  N   ) -18.406 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  32 and name  HN  )
       ( segi GB3N and resi  32 and name  N   ) -20.754 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  33 and name  HN  )
       ( segi GB3N and resi  33 and name  N   )  -6.338 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  34 and name  HN  )
       ( segi GB3N and resi  34 and name  N   )  -5.420 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  35 and name  HN  )
       ( segi GB3N and resi  35 and name  N   ) -23.762 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  36 and name  HN  )
       ( segi GB3N and resi  36 and name  N   ) -15.885 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  38 and name  HN  )
       ( segi GB3N and resi  38 and name  N   ) -20.376 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  42 and name  HN  )
       ( segi GB3N and resi  42 and name  N   ) -11.010 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  43 and name  HN  )
       ( segi GB3N and resi  43 and name  N   )  12.075 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  44 and name  HN  )
       ( segi GB3N and resi  44 and name  N   )  18.342 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  45 and name  HN  )
       ( segi GB3N and resi  45 and name  N   )  19.799 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  46 and name  HN  )
       ( segi GB3N and resi  46 and name  N   )  20.868 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  47 and name  HN  )
       ( segi GB3N and resi  47 and name  N   )  15.362 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  48 and name  HN  )
       ( segi GB3N and resi  48 and name  N   ) -10.992 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  49 and name  HN  )
       ( segi GB3N and resi  49 and name  N   )  -2.067 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  50 and name  HN  )
       ( segi GB3N and resi  50 and name  N   )  19.409 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  51 and name  HN  )
       ( segi GB3N and resi  51 and name  N   )  21.409 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  52 and name  HN  )
       ( segi GB3N and resi  52 and name  N   )  18.507 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  53 and name  HN  )
       ( segi GB3N and resi  53 and name  N   )  16.459 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  54 and name  HN  )
       ( segi GB3N and resi  54 and name  N   )  15.767 1.0 1.0
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  55 and name  HN  )
       ( segi GB3N and resi  55 and name  N   )   9.279 1.0 1.0

{
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  10 and name  HN  )
       ( segi GB3N and resi  10 and name  N   )   5.028 1.0 1.0 1
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  11 and name  HN  )
       ( segi GB3N and resi  11 and name  N   )  -7.451 1.0 1.0 1
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  24 and name  HN  )
       ( segi GB3N and resi  24 and name  N   ) -13.218 1.0 1.0 1
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  26 and name  HN  )
       ( segi GB3N and resi  26 and name  N   )   7.253 1.0 1.0 1
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  39 and name  HN  )
       ( segi GB3N and resi  39 and name  N   ) -26.871 1.0 1.0 1
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  40 and name  HN  )
       ( segi GB3N and resi  40 and name  N   ) -25.108 1.0 1.0 1
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  41 and name  HN  )
       ( segi GB3N and resi  41 and name  N   ) -22.136 1.0 1.0 1
  
assign (               resi 501 and name  OO  )
       (               resi 501 and name  Z   )
       (               resi 501 and name  X   )
       (               resi 501 and name  Y   )
       ( segi GB3N and resi  56 and name  HN  )
       ( segi GB3N and resi  56 and name  N   )  13.482 1.0 1.0 1
}

! medium B

! rcds_B_CAC.dat
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   2 and name  C   )
       ( segi GB3N and resi   2 and name  CA  )  -0.668 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   3 and name  C   )
       ( segi GB3N and resi   3 and name  CA  )  -1.119 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   4 and name  C   )
       ( segi GB3N and resi   4 and name  CA  )  -2.096 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   5 and name  C   )
       ( segi GB3N and resi   5 and name  CA  )  -0.356 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   6 and name  C   )
       ( segi GB3N and resi   6 and name  CA  )  -2.366 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   7 and name  C   )
       ( segi GB3N and resi   7 and name  CA  )  -1.245 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   8 and name  C   )
       ( segi GB3N and resi   8 and name  CA  )  -2.399 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   9 and name  C   )
       ( segi GB3N and resi   9 and name  CA  )  -1.891 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  12 and name  C   )
       ( segi GB3N and resi  12 and name  CA  )   0.003 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  13 and name  C   )
       ( segi GB3N and resi  13 and name  CA  )  -1.538 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  14 and name  C   )
       ( segi GB3N and resi  14 and name  CA  )  -1.414 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  15 and name  C   )
       ( segi GB3N and resi  15 and name  CA  )   0.218 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  16 and name  C   )
       ( segi GB3N and resi  16 and name  CA  )  -1.506 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  17 and name  C   )
       ( segi GB3N and resi  17 and name  CA  )   0.815 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  18 and name  C   )
       ( segi GB3N and resi  18 and name  CA  )  -2.669 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  19 and name  C   )
       ( segi GB3N and resi  19 and name  CA  )   1.710 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  20 and name  C   )
       ( segi GB3N and resi  20 and name  CA  )  -0.999 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  21 and name  C   )
       ( segi GB3N and resi  21 and name  CA  )   2.162 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  22 and name  C   )
       ( segi GB3N and resi  22 and name  CA  )  -3.228 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  23 and name  C   )
       ( segi GB3N and resi  23 and name  CA  )  -0.822 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  27 and name  C   )
       ( segi GB3N and resi  27 and name  CA  )   0.415 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  28 and name  C   )
       ( segi GB3N and resi  28 and name  CA  )   2.127 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  29 and name  C   )
       ( segi GB3N and resi  29 and name  CA  )  -1.752 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  30 and name  C   )
       ( segi GB3N and resi  30 and name  CA  )  -2.436 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  31 and name  C   )
       ( segi GB3N and resi  31 and name  CA  )   1.240 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  32 and name  C   )
       ( segi GB3N and resi  32 and name  CA  )   1.045 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  33 and name  C   )
       ( segi GB3N and resi  33 and name  CA  )  -2.868 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  34 and name  C   )
       ( segi GB3N and resi  34 and name  CA  )  -1.379 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  35 and name  C   )
       ( segi GB3N and resi  35 and name  CA  )   2.113 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  36 and name  C   )
       ( segi GB3N and resi  36 and name  CA  )  -0.038 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  37 and name  C   )
       ( segi GB3N and resi  37 and name  CA  )  -1.703 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  38 and name  C   )
       ( segi GB3N and resi  38 and name  CA  )   1.854 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  42 and name  C   )
       ( segi GB3N and resi  42 and name  CA  )  -2.529 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  43 and name  C   )
       ( segi GB3N and resi  43 and name  CA  )   0.578 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  44 and name  C   )
       ( segi GB3N and resi  44 and name  CA  )  -2.334 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  45 and name  C   )
       ( segi GB3N and resi  45 and name  CA  )   0.307 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  46 and name  C   )
       ( segi GB3N and resi  46 and name  CA  )  -2.944 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  47 and name  C   )
       ( segi GB3N and resi  47 and name  CA  )  -0.043 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  48 and name  C   )
       ( segi GB3N and resi  48 and name  CA  )   2.287 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  49 and name  C   )
       ( segi GB3N and resi  49 and name  CA  )   1.483 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  50 and name  C   )
       ( segi GB3N and resi  50 and name  CA  )  -1.928 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  51 and name  C   )
       ( segi GB3N and resi  51 and name  CA  )  -0.942 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  52 and name  C   )
       ( segi GB3N and resi  52 and name  CA  )  -1.691 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  53 and name  C   )
       ( segi GB3N and resi  53 and name  CA  )  -1.022 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  54 and name  C   )
       ( segi GB3N and resi  54 and name  CA  )  -2.068 0.2 0.2
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  55 and name  C   )
       ( segi GB3N and resi  55 and name  CA  )  -2.146 0.2 0.2

{
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   1 and name  C   )
       ( segi GB3N and resi   1 and name  CA  )  -1.825 0.2 0.2 1
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  10 and name  C   )
       ( segi GB3N and resi  10 and name  CA  )   2.207 0.2 0.2 1
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  11 and name  C   )
       ( segi GB3N and resi  11 and name  CA  )  -2.325 0.2 0.2 1
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  24 and name  C   )
       ( segi GB3N and resi  24 and name  CA  )   1.293 0.2 0.2 1
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  25 and name  C   )
       ( segi GB3N and resi  25 and name  CA  )   0.103 0.2 0.2 1
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  26 and name  C   )
       ( segi GB3N and resi  26 and name  CA  )  -2.514 0.2 0.2 1
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  39 and name  C   )
       ( segi GB3N and resi  39 and name  CA  )   1.772 0.2 0.2 1
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  40 and name  C   )
       ( segi GB3N and resi  40 and name  CA  )   1.321 0.2 0.2 1
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  41 and name  C   )
       ( segi GB3N and resi  41 and name  CA  )  -0.109 0.2 0.2 1
}

! rcds_B_CAHA.dat
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   2 and name  CA  )
       ( segi GB3N and resi   2 and name  HA  )  12.017 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   3 and name  CA  )
       ( segi GB3N and resi   3 and name  HA  )  14.734 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   4 and name  CA  )
       ( segi GB3N and resi   4 and name  HA  )  22.676 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   5 and name  CA  )
       ( segi GB3N and resi   5 and name  HA  )  23.759 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   6 and name  CA  )
       ( segi GB3N and resi   6 and name  HA  )  22.100 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   7 and name  CA  )
       ( segi GB3N and resi   7 and name  HA  )  19.873 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   8 and name  CA  )
       ( segi GB3N and resi   8 and name  HA  )  19.539 1.0 1.0
  
!assign (               resi 502 and name  OO  )
!       (               resi 502 and name  Z   )
!       (               resi 502 and name  X   )
!       (               resi 502 and name  Y   )
!       ( segi GB3N and resi   9 and name  CA  )
!       ( segi GB3N and resi   9 and name  HA# )  36.970 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  12 and name  CA  )
       ( segi GB3N and resi  12 and name  HA  )  21.038 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  13 and name  CA  )
       ( segi GB3N and resi  13 and name  HA  )  19.835 1.0 1.0
  
!assign (               resi 502 and name  OO  )
!       (               resi 502 and name  Z   )
!       (               resi 502 and name  X   )
!       (               resi 502 and name  Y   )
!       ( segi GB3N and resi  14 and name  CA  )
!       ( segi GB3N and resi  14 and name  HA# )  32.850 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  15 and name  CA  )
       ( segi GB3N and resi  15 and name  HA  )  19.452 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  16 and name  CA  )
       ( segi GB3N and resi  16 and name  HA  )  17.231 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  17 and name  CA  )
       ( segi GB3N and resi  17 and name  HA  )  21.852 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  18 and name  CA  )
       ( segi GB3N and resi  18 and name  HA  )  22.756 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  19 and name  CA  )
       ( segi GB3N and resi  19 and name  HA  )  15.474 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  20 and name  CA  )
       ( segi GB3N and resi  20 and name  HA  )  13.703 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  21 and name  CA  )
       ( segi GB3N and resi  21 and name  HA  )  -8.593 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  22 and name  CA  )
       ( segi GB3N and resi  22 and name  HA  )   4.420 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  23 and name  CA  )
       ( segi GB3N and resi  23 and name  HA  )  18.319 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  27 and name  CA  )
       ( segi GB3N and resi  27 and name  HA  )   0.694 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  28 and name  CA  )
       ( segi GB3N and resi  28 and name  HA  ) -23.575 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  29 and name  CA  )
       ( segi GB3N and resi  29 and name  HA  )  11.731 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  30 and name  CA  )
       ( segi GB3N and resi  30 and name  HA  )  22.091 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  31 and name  CA  )
       ( segi GB3N and resi  31 and name  HA  ) -11.487 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  32 and name  CA  )
       ( segi GB3N and resi  32 and name  HA  ) -15.368 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  33 and name  CA  )
       ( segi GB3N and resi  33 and name  HA  )  20.755 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  34 and name  CA  )
       ( segi GB3N and resi  34 and name  HA  )  12.615 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  35 and name  CA  )
       ( segi GB3N and resi  35 and name  HA  ) -21.200 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  36 and name  CA  )
       ( segi GB3N and resi  36 and name  HA  )  -0.657 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  37 and name  CA  )
       ( segi GB3N and resi  37 and name  HA  )  16.711 1.0 1.0
  
!assign (               resi 502 and name  OO  )
!       (               resi 502 and name  Z   )
!       (               resi 502 and name  X   )
!       (               resi 502 and name  Y   )
!       ( segi GB3N and resi  38 and name  CA  )
!       ( segi GB3N and resi  38 and name  HA# )   2.392 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  42 and name  CA  )
       ( segi GB3N and resi  42 and name  HA  )  14.010 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  43 and name  CA  )
       ( segi GB3N and resi  43 and name  HA  )  20.295 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  44 and name  CA  )
       ( segi GB3N and resi  44 and name  HA  )  20.218 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  45 and name  CA  )
       ( segi GB3N and resi  45 and name  HA  )  23.196 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  46 and name  CA  )
       ( segi GB3N and resi  46 and name  HA  )  23.105 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  47 and name  CA  )
       ( segi GB3N and resi  47 and name  HA  )  18.431 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  48 and name  CA  )
       ( segi GB3N and resi  48 and name  HA  ) -31.788 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  49 and name  CA  )
       ( segi GB3N and resi  49 and name  HA  ) -18.012 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  50 and name  CA  )
       ( segi GB3N and resi  50 and name  HA  )  18.733 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  51 and name  CA  )
       ( segi GB3N and resi  51 and name  HA  )  20.671 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  52 and name  CA  )
       ( segi GB3N and resi  52 and name  HA  )  23.543 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  53 and name  CA  )
       ( segi GB3N and resi  53 and name  HA  )  23.197 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  54 and name  CA  )
       ( segi GB3N and resi  54 and name  HA  )  22.685 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  55 and name  CA  )
       ( segi GB3N and resi  55 and name  HA  )  20.791 1.0 1.0

{
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   1 and name  CA  )
       ( segi GB3N and resi   1 and name  HA  )  -4.807 1.0 1.0 1
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  10 and name  CA  )
       ( segi GB3N and resi  10 and name  HA  )  13.756 1.0 1.0 1
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  11 and name  CA  )
       ( segi GB3N and resi  11 and name  HA  )   2.450 1.0 1.0 1
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  24 and name  CA  )
       ( segi GB3N and resi  24 and name  HA  ) -26.790 1.0 1.0 1
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  25 and name  CA  )
       ( segi GB3N and resi  25 and name  HA  )  -1.300 1.0 1.0 1
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  26 and name  CA  )
       ( segi GB3N and resi  26 and name  HA  )  22.898 1.0 1.0 1
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  39 and name  CA  )
       ( segi GB3N and resi  39 and name  HA  ) -23.490 1.0 1.0 1
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  40 and name  CA  )
       ( segi GB3N and resi  40 and name  HA  ) -25.074 1.0 1.0 1
  
!assign (               resi 502 and name  OO  )
!       (               resi 502 and name  Z   )
!       (               resi 502 and name  X   )
!       (               resi 502 and name  Y   )
!       ( segi GB3N and resi  41 and name  CA  )
!       ( segi GB3N and resi  41 and name  HA# ) -12.140 1.0 1.0
}

! rcds_B_CN.dat
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   2 and name  C   )
       ( segi GB3N and resi   3 and name  N   )  -1.216 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   3 and name  C   )
       ( segi GB3N and resi   4 and name  N   )  -0.526 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   4 and name  C   )
       ( segi GB3N and resi   5 and name  N   )  -0.690 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   5 and name  C   )
       ( segi GB3N and resi   6 and name  N   )  -0.088 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   6 and name  C   )
       ( segi GB3N and resi   7 and name  N   )   0.050 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   7 and name  C   )
       ( segi GB3N and resi   8 and name  N   )   0.600 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   8 and name  C   )
       ( segi GB3N and resi   9 and name  N   )   1.006 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   9 and name  C   )
       ( segi GB3N and resi  10 and name  N   )  -1.232 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  12 and name  C   )
       ( segi GB3N and resi  13 and name  N   )   0.032 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  13 and name  C   )
       ( segi GB3N and resi  14 and name  N   )  -1.096 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  14 and name  C   )
       ( segi GB3N and resi  15 and name  N   )  -1.266 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  15 and name  C   )
       ( segi GB3N and resi  16 and name  N   )  -0.114 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  16 and name  C   )
       ( segi GB3N and resi  17 and name  N   )  -0.838 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  17 and name  C   )
       ( segi GB3N and resi  18 and name  N   )  -0.286 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  18 and name  C   )
       ( segi GB3N and resi  19 and name  N   )  -0.556 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  19 and name  C   )
       ( segi GB3N and resi  20 and name  N   )   0.938 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  20 and name  C   )
       ( segi GB3N and resi  21 and name  N   )   0.600 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  21 and name  C   )
       ( segi GB3N and resi  22 and name  N   )  -1.600 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  22 and name  C   )
       ( segi GB3N and resi  23 and name  N   )   0.840 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  23 and name  C   )
       ( segi GB3N and resi  24 and name  N   )   0.754 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  27 and name  C   )
       ( segi GB3N and resi  28 and name  N   )   0.146 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  28 and name  C   )
       ( segi GB3N and resi  29 and name  N   )  -0.318 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  30 and name  C   )
       ( segi GB3N and resi  31 and name  N   )   1.102 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  31 and name  C   )
       ( segi GB3N and resi  32 and name  N   )  -0.228 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  32 and name  C   )
       ( segi GB3N and resi  33 and name  N   )   0.200 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  33 and name  C   )
       ( segi GB3N and resi  34 and name  N   )   1.160 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  34 and name  C   )
       ( segi GB3N and resi  35 and name  N   )   0.622 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  35 and name  C   )
       ( segi GB3N and resi  36 and name  N   )  -0.586 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  36 and name  C   )
       ( segi GB3N and resi  37 and name  N   )   0.978 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  37 and name  C   )
       ( segi GB3N and resi  38 and name  N   )   1.126 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  38 and name  C   )
       ( segi GB3N and resi  39 and name  N   )  -1.030 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  42 and name  C   )
       ( segi GB3N and resi  43 and name  N   )  -1.152 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  43 and name  C   )
       ( segi GB3N and resi  44 and name  N   )  -0.168 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  44 and name  C   )
       ( segi GB3N and resi  45 and name  N   )  -0.788 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  45 and name  C   )
       ( segi GB3N and resi  46 and name  N   )   0.224 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  46 and name  C   )
       ( segi GB3N and resi  47 and name  N   )   0.050 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  47 and name  C   )
       ( segi GB3N and resi  48 and name  N   )   0.670 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  48 and name  C   )
       ( segi GB3N and resi  49 and name  N   )  -1.290 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  49 and name  C   )
       ( segi GB3N and resi  50 and name  N   )   0.984 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  50 and name  C   )
       ( segi GB3N and resi  51 and name  N   )  -1.112 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  51 and name  C   )
       ( segi GB3N and resi  52 and name  N   )   0.208 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  52 and name  C   )
       ( segi GB3N and resi  53 and name  N   )  -0.974 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  53 and name  C   )
       ( segi GB3N and resi  54 and name  N   )  -0.314 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  54 and name  C   )
       ( segi GB3N and resi  55 and name  N   )  -0.102 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  55 and name  C   )
       ( segi GB3N and resi  56 and name  N   )  -0.264 0.125 0.125
 
{
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   1 and name  C   )
       ( segi GB3N and resi   2 and name  N   )   0.568 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  10 and name  C   )
       ( segi GB3N and resi  11 and name  N   )   0.600 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  11 and name  C   )
       ( segi GB3N and resi  12 and name  N   )  -0.774 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  24 and name  C   )
       ( segi GB3N and resi  25 and name  N   )  -1.230 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  25 and name  C   )
       ( segi GB3N and resi  26 and name  N   )   0.686 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  26 and name  C   )
       ( segi GB3N and resi  27 and name  N   )   0.898 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  39 and name  C   )
       ( segi GB3N and resi  40 and name  N   )  -0.050 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  40 and name  C   )
       ( segi GB3N and resi  41 and name  N   )  -0.596 0.125 0.125
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  41 and name  C   )
       ( segi GB3N and resi  42 and name  N   )   0.910 0.125 0.125
}


! rcds_B_NHN.dat
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   3 and name  HN  )
       ( segi GB3N and resi   3 and name  N   )   8.878 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   4 and name  HN  )
       ( segi GB3N and resi   4 and name  N   )  10.584 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   5 and name  HN  )
       ( segi GB3N and resi   5 and name  N   )  11.162 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   6 and name  HN  )
       ( segi GB3N and resi   6 and name  N   )  10.768 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   7 and name  HN  )
       ( segi GB3N and resi   7 and name  N   )   8.784 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   8 and name  HN  )
       ( segi GB3N and resi   8 and name  N   )   7.791 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi   9 and name  HN  )
       ( segi GB3N and resi   9 and name  N   )   5.210 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  12 and name  HN  )
       ( segi GB3N and resi  12 and name  N   )   8.599 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  13 and name  HN  )
       ( segi GB3N and resi  13 and name  N   )   9.598 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  14 and name  HN  )
       ( segi GB3N and resi  14 and name  N   )  11.174 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  15 and name  HN  )
       ( segi GB3N and resi  15 and name  N   )  11.160 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  16 and name  HN  )
       ( segi GB3N and resi  16 and name  N   )  11.281 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  17 and name  HN  )
       ( segi GB3N and resi  17 and name  N   )  10.417 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  18 and name  HN  )
       ( segi GB3N and resi  18 and name  N   )   7.495 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  19 and name  HN  )
       ( segi GB3N and resi  19 and name  N   )   6.883 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  20 and name  HN  )
       ( segi GB3N and resi  20 and name  N   )   3.734 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  21 and name  HN  )
       ( segi GB3N and resi  21 and name  N   )   5.021 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  22 and name  HN  )
       ( segi GB3N and resi  22 and name  N   )  -1.665 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  23 and name  HN  )
       ( segi GB3N and resi  23 and name  N   )   1.174 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  28 and name  HN  )
       ( segi GB3N and resi  28 and name  N   ) -13.783 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  29 and name  HN  )
       ( segi GB3N and resi  29 and name  N   )  -9.107 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  30 and name  HN  )
       ( segi GB3N and resi  30 and name  N   )  -3.803 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  31 and name  HN  )
       ( segi GB3N and resi  31 and name  N   )  -9.141 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  32 and name  HN  )
       ( segi GB3N and resi  32 and name  N   ) -15.848 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  33 and name  HN  )
       ( segi GB3N and resi  33 and name  N   )  -9.585 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  34 and name  HN  )
       ( segi GB3N and resi  34 and name  N   )  -4.899 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  35 and name  HN  )
       ( segi GB3N and resi  35 and name  N   ) -11.417 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  36 and name  HN  )
       ( segi GB3N and resi  36 and name  N   ) -14.628 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  38 and name  HN  )
       ( segi GB3N and resi  38 and name  N   )  -1.726 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  42 and name  HN  )
       ( segi GB3N and resi  42 and name  N   )   2.720 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  43 and name  HN  )
       ( segi GB3N and resi  43 and name  N   )   7.463 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  44 and name  HN  )
       ( segi GB3N and resi  44 and name  N   )  11.237 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  45 and name  HN  )
       ( segi GB3N and resi  45 and name  N   )  11.335 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  46 and name  HN  )
       ( segi GB3N and resi  46 and name  N   )  11.217 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  47 and name  HN  )
       ( segi GB3N and resi  47 and name  N   )   7.896 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  48 and name  HN  )
       ( segi GB3N and resi  48 and name  N   )  -6.654 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  49 and name  HN  )
       ( segi GB3N and resi  49 and name  N   )  -6.331 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  50 and name  HN  )
       ( segi GB3N and resi  50 and name  N   )  10.328 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  51 and name  HN  )
       ( segi GB3N and resi  51 and name  N   )  10.868 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  52 and name  HN  )
       ( segi GB3N and resi  52 and name  N   )  10.165 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  53 and name  HN  )
       ( segi GB3N and resi  53 and name  N   )  10.967 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  54 and name  HN  )
       ( segi GB3N and resi  54 and name  N   )   9.879 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  55 and name  HN  )
       ( segi GB3N and resi  55 and name  N   )   9.152 1.0 1.0

{
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  10 and name  HN  )
       ( segi GB3N and resi  10 and name  N   )   6.090 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  11 and name  HN  )
       ( segi GB3N and resi  11 and name  N   )   3.032 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  24 and name  HN  )
       ( segi GB3N and resi  24 and name  N   )  -9.867 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  26 and name  HN  )
       ( segi GB3N and resi  26 and name  N   )  -2.407 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  39 and name  HN  )
       ( segi GB3N and resi  39 and name  N   ) -10.420 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  40 and name  HN  )
       ( segi GB3N and resi  40 and name  N   )  -6.234 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  41 and name  HN  )
       ( segi GB3N and resi  41 and name  N   )  -6.378 1.0 1.0
  
assign (               resi 502 and name  OO  )
       (               resi 502 and name  Z   )
       (               resi 502 and name  X   )
       (               resi 502 and name  Y   )
       ( segi GB3N and resi  56 and name  HN  )
       ( segi GB3N and resi  56 and name  N   )   8.291 1.0 1.0
}

! medium C

! rcds_C_CAC.dat
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   2 and name  C   )
       ( segi GB3N and resi   2 and name  CA  )   4.257 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   3 and name  C   )
       ( segi GB3N and resi   3 and name  CA  )  -1.986 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   4 and name  C   )
       ( segi GB3N and resi   4 and name  CA  )   5.443 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   5 and name  C   )
       ( segi GB3N and resi   5 and name  CA  )  -1.664 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   6 and name  C   )
       ( segi GB3N and resi   6 and name  CA  )   3.479 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   7 and name  C   )
       ( segi GB3N and resi   7 and name  CA  )   0.067 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   8 and name  C   )
       ( segi GB3N and resi   8 and name  CA  )   2.472 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   9 and name  C   )
       ( segi GB3N and resi   9 and name  CA  )   0.227 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  12 and name  C   )
       ( segi GB3N and resi  12 and name  CA  )  -2.137 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  13 and name  C   )
       ( segi GB3N and resi  13 and name  CA  )   5.354 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  14 and name  C   )
       ( segi GB3N and resi  14 and name  CA  )  -1.435 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  15 and name  C   )
       ( segi GB3N and resi  15 and name  CA  )   0.814 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  16 and name  C   )
       ( segi GB3N and resi  16 and name  CA  )  -1.437 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  17 and name  C   )
       ( segi GB3N and resi  17 and name  CA  )  -2.215 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  18 and name  C   )
       ( segi GB3N and resi  18 and name  CA  )  -0.076 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  19 and name  C   )
       ( segi GB3N and resi  19 and name  CA  )  -1.695 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  20 and name  C   )
       ( segi GB3N and resi  20 and name  CA  )  -1.508 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  21 and name  C   )
       ( segi GB3N and resi  21 and name  CA  )   0.389 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  22 and name  C   )
       ( segi GB3N and resi  22 and name  CA  )   2.703 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  23 and name  C   )
       ( segi GB3N and resi  23 and name  CA  )   0.426 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  27 and name  C   )
       ( segi GB3N and resi  27 and name  CA  )  -2.558 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  28 and name  C   )
       ( segi GB3N and resi  28 and name  CA  )  -2.154 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  29 and name  C   )
       ( segi GB3N and resi  29 and name  CA  )   0.348 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  30 and name  C   )
       ( segi GB3N and resi  30 and name  CA  )   4.765 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  31 and name  C   )
       ( segi GB3N and resi  31 and name  CA  )  -3.308 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  32 and name  C   )
       ( segi GB3N and resi  32 and name  CA  )  -2.472 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  33 and name  C   )
       ( segi GB3N and resi  33 and name  CA  )   3.782 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  34 and name  C   )
       ( segi GB3N and resi  34 and name  CA  )   0.238 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  35 and name  C   )
       ( segi GB3N and resi  35 and name  CA  )  -2.560 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  36 and name  C   )
       ( segi GB3N and resi  36 and name  CA  )  -1.487 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  37 and name  C   )
       ( segi GB3N and resi  37 and name  CA  )   4.592 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  38 and name  C   )
       ( segi GB3N and resi  38 and name  CA  )  -1.976 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  42 and name  C   )
       ( segi GB3N and resi  42 and name  CA  )   5.090 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  43 and name  C   )
       ( segi GB3N and resi  43 and name  CA  )  -2.883 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  44 and name  C   )
       ( segi GB3N and resi  44 and name  CA  )   5.853 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  45 and name  C   )
       ( segi GB3N and resi  45 and name  CA  )  -2.561 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  46 and name  C   )
       ( segi GB3N and resi  46 and name  CA  )   4.740 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  47 and name  C   )
       ( segi GB3N and resi  47 and name  CA  )   1.580 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  48 and name  C   )
       ( segi GB3N and resi  48 and name  CA  )  -1.084 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  49 and name  C   )
       ( segi GB3N and resi  49 and name  CA  )  -2.953 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  50 and name  C   )
       ( segi GB3N and resi  50 and name  CA  )  -1.010 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  51 and name  C   )
       ( segi GB3N and resi  51 and name  CA  )   4.045 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  52 and name  C   )
       ( segi GB3N and resi  52 and name  CA  )  -0.720 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  53 and name  C   )
       ( segi GB3N and resi  53 and name  CA  )   2.402 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  54 and name  C   )
       ( segi GB3N and resi  54 and name  CA  )  -0.041 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  55 and name  C   )
       ( segi GB3N and resi  55 and name  CA  )   3.011 0.2 0.2

{
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  10 and name  C   )
       ( segi GB3N and resi  10 and name  CA  )  -1.624 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  11 and name  C   )
       ( segi GB3N and resi  11 and name  CA  )   5.840 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  24 and name  C   )
       ( segi GB3N and resi  24 and name  CA  )  -3.326 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  25 and name  C   )
       ( segi GB3N and resi  25 and name  CA  )  -2.260 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  26 and name  C   )
       ( segi GB3N and resi  26 and name  CA  )   5.963 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  39 and name  C   )
       ( segi GB3N and resi  39 and name  CA  )  -1.464 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  40 and name  C   )
       ( segi GB3N and resi  40 and name  CA  )  -1.453 0.2 0.2
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  41 and name  C   )
       ( segi GB3N and resi  41 and name  CA  )  -2.599 0.2 0.2
}


! rcds_C_CAHA.dat
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   2 and name  CA  )
       ( segi GB3N and resi   2 and name  HA  ) -30.753 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   3 and name  CA  )
       ( segi GB3N and resi   3 and name  HA  ) -30.549 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   4 and name  CA  )
       ( segi GB3N and resi   4 and name  HA  ) -14.304 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   5 and name  CA  )
       ( segi GB3N and resi   5 and name  HA  )  -9.886 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   6 and name  CA  )
       ( segi GB3N and resi   6 and name  HA  )  -3.219 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   7 and name  CA  )
       ( segi GB3N and resi   7 and name  HA  )  -7.028 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   8 and name  CA  )
       ( segi GB3N and resi   8 and name  HA  ) -11.673 1.0 1.0
  
!assign (               resi 503 and name  OO  )
!       (               resi 503 and name  Z   )
!       (               resi 503 and name  X   )
!       (               resi 503 and name  Y   )
!       ( segi GB3N and resi   9 and name  CA  )
!       ( segi GB3N and resi   9 and name  HA# ) -14.710 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  12 and name  CA  )
       ( segi GB3N and resi  12 and name  HA  ) -10.696 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  13 and name  CA  )
       ( segi GB3N and resi  13 and name  HA  ) -16.938 1.0 1.0
  
!assign (               resi 503 and name  OO  )
!       (               resi 503 and name  Z   )
!       (               resi 503 and name  X   )
!       (               resi 503 and name  Y   )
!       ( segi GB3N and resi  14 and name  CA  )
!       ( segi GB3N and resi  14 and name  HA# ) -32.380 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  15 and name  CA  )
       ( segi GB3N and resi  15 and name  HA  )   6.533 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  16 and name  CA  )
       ( segi GB3N and resi  16 and name  HA  )  12.711 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  17 and name  CA  )
       ( segi GB3N and resi  17 and name  HA  )  -1.616 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  18 and name  CA  )
       ( segi GB3N and resi  18 and name  HA  )  -7.219 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  19 and name  CA  )
       ( segi GB3N and resi  19 and name  HA  ) -29.553 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  20 and name  CA  )
       ( segi GB3N and resi  20 and name  HA  ) -18.181 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  21 and name  CA  )
       ( segi GB3N and resi  21 and name  HA  )  27.473 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  22 and name  CA  )
       ( segi GB3N and resi  22 and name  HA  ) -19.749 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  23 and name  CA  )
       ( segi GB3N and resi  23 and name  HA  ) -20.083 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  27 and name  CA  )
       ( segi GB3N and resi  27 and name  HA  ) -18.974 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  28 and name  CA  )
       ( segi GB3N and resi  28 and name  HA  )  55.162 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  29 and name  CA  )
       ( segi GB3N and resi  29 and name  HA  ) -29.428 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  30 and name  CA  )
       ( segi GB3N and resi  30 and name  HA  ) -16.442 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  31 and name  CA  )
       ( segi GB3N and resi  31 and name  HA  )   7.185 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  32 and name  CA  )
       ( segi GB3N and resi  32 and name  HA  )  30.856 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  33 and name  CA  )
       ( segi GB3N and resi  33 and name  HA  ) -22.753 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  34 and name  CA  )
       ( segi GB3N and resi  34 and name  HA  ) -22.876 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  35 and name  CA  )
       ( segi GB3N and resi  35 and name  HA  )  44.819 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  36 and name  CA  )
       ( segi GB3N and resi  36 and name  HA  )  -9.526 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  37 and name  CA  )
       ( segi GB3N and resi  37 and name  HA  ) -27.666 1.0 1.0
  
!assign (               resi 503 and name  OO  )
!       (               resi 503 and name  Z   )
!       (               resi 503 and name  X   )
!       (               resi 503 and name  Y   )
!       ( segi GB3N and resi  38 and name  CA  )
!       ( segi GB3N and resi  38 and name  HA# ) -26.938 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  42 and name  CA  )
       ( segi GB3N and resi  42 and name  HA  ) -18.492 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  43 and name  CA  )
       ( segi GB3N and resi  43 and name  HA  )  -9.169 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  44 and name  CA  )
       ( segi GB3N and resi  44 and name  HA  ) -14.323 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  45 and name  CA  )
       ( segi GB3N and resi  45 and name  HA  ) -13.291 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  46 and name  CA  )
       ( segi GB3N and resi  46 and name  HA  )  -3.639 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  47 and name  CA  )
       ( segi GB3N and resi  47 and name  HA  ) -22.235 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  48 and name  CA  )
       ( segi GB3N and resi  48 and name  HA  )  14.762 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  49 and name  CA  )
       ( segi GB3N and resi  49 and name  HA  )  43.515 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  50 and name  CA  )
       ( segi GB3N and resi  50 and name  HA  )  -7.877 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  51 and name  CA  )
       ( segi GB3N and resi  51 and name  HA  )  -9.700 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  52 and name  CA  )
       ( segi GB3N and resi  52 and name  HA  )  -9.535 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  53 and name  CA  )
       ( segi GB3N and resi  53 and name  HA  )  -3.820 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  54 and name  CA  )
       ( segi GB3N and resi  54 and name  HA  )  -9.270 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  55 and name  CA  )
       ( segi GB3N and resi  55 and name  HA  )  -8.267 1.0 1.0

{
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  10 and name  CA  )
       ( segi GB3N and resi  10 and name  HA  ) -22.415 1.0 1.0 1
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  11 and name  CA  )
       ( segi GB3N and resi  11 and name  HA  ) -19.399 1.0 1.0 1
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  24 and name  CA  )
       ( segi GB3N and resi  24 and name  HA  )  42.271 1.0 1.0 1
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  25 and name  CA  )
       ( segi GB3N and resi  25 and name  HA  )   0.500 1.0 1.0 1
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  26 and name  CA  )
       ( segi GB3N and resi  26 and name  HA  ) -10.082 1.0 1.0 1
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  39 and name  CA  )
       ( segi GB3N and resi  39 and name  HA  )  18.405 1.0 1.0 1
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  40 and name  CA  )
       ( segi GB3N and resi  40 and name  HA  )  14.973 1.0 1.0 1
  
!assign (               resi 503 and name  OO  )
!       (               resi 503 and name  Z   )
!       (               resi 503 and name  X   )
!       (               resi 503 and name  Y   )
!       ( segi GB3N and resi  41 and name  CA  )
!       ( segi GB3N and resi  41 and name  HA# )  42.270 1.0 1.0
}


! rcds_C_CN.dat
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   2 and name  C   )
       ( segi GB3N and resi   3 and name  N   )   1.084 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   3 and name  C   )
       ( segi GB3N and resi   4 and name  N   )   1.268 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   4 and name  C   )
       ( segi GB3N and resi   5 and name  N   )  -0.954 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   5 and name  C   )
       ( segi GB3N and resi   6 and name  N   )   1.106 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   6 and name  C   )
       ( segi GB3N and resi   7 and name  N   )  -1.562 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   7 and name  C   )
       ( segi GB3N and resi   8 and name  N   )   1.758 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   8 and name  C   )
       ( segi GB3N and resi   9 and name  N   )  -1.514 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   9 and name  C   )
       ( segi GB3N and resi  10 and name  N   )   1.506 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  12 and name  C   )
       ( segi GB3N and resi  13 and name  N   )   0.896 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  13 and name  C   )
       ( segi GB3N and resi  14 and name  N   )  -0.416 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  14 and name  C   )
       ( segi GB3N and resi  15 and name  N   )   2.704 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  15 and name  C   )
       ( segi GB3N and resi  16 and name  N   )  -0.978 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  16 and name  C   )
       ( segi GB3N and resi  17 and name  N   )   1.720 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  17 and name  C   )
       ( segi GB3N and resi  18 and name  N   )  -1.286 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  18 and name  C   )
       ( segi GB3N and resi  19 and name  N   )   0.858 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  19 and name  C   )
       ( segi GB3N and resi  20 and name  N   )  -1.568 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  20 and name  C   )
       ( segi GB3N and resi  21 and name  N   )  -1.566 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  21 and name  C   )
       ( segi GB3N and resi  22 and name  N   )   2.992 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  22 and name  C   )
       ( segi GB3N and resi  23 and name  N   )   0.618 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  23 and name  C   )
       ( segi GB3N and resi  24 and name  N   )  -1.200 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  27 and name  C   )
       ( segi GB3N and resi  28 and name  N   )  -0.594 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  28 and name  C   )
       ( segi GB3N and resi  29 and name  N   )   2.416 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  30 and name  C   )
       ( segi GB3N and resi  31 and name  N   )  -0.522 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  31 and name  C   )
       ( segi GB3N and resi  32 and name  N   )   1.640 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  32 and name  C   )
       ( segi GB3N and resi  33 and name  N   )   0.370 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  33 and name  C   )
       ( segi GB3N and resi  34 and name  N   )  -0.146 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  34 and name  C   )
       ( segi GB3N and resi  35 and name  N   )  -1.280 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  35 and name  C   )
       ( segi GB3N and resi  36 and name  N   )   2.896 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  36 and name  C   )
       ( segi GB3N and resi  37 and name  N   )  -1.340 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  37 and name  C   )
       ( segi GB3N and resi  38 and name  N   )   0.664 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  38 and name  C   )
       ( segi GB3N and resi  39 and name  N   )  -0.212 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  42 and name  C   )
       ( segi GB3N and resi  43 and name  N   )  -0.660 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  43 and name  C   )
       ( segi GB3N and resi  44 and name  N   )   1.136 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  44 and name  C   )
       ( segi GB3N and resi  45 and name  N   )  -0.844 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  45 and name  C   )
       ( segi GB3N and resi  46 and name  N   )   1.404 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  46 and name  C   )
       ( segi GB3N and resi  47 and name  N   )  -1.384 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  47 and name  C   )
       ( segi GB3N and resi  48 and name  N   )  -1.210 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  48 and name  C   )
       ( segi GB3N and resi  49 and name  N   )  -0.274 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  49 and name  C   )
       ( segi GB3N and resi  50 and name  N   )  -0.994 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  50 and name  C   )
       ( segi GB3N and resi  51 and name  N   )   2.212 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  51 and name  C   )
       ( segi GB3N and resi  52 and name  N   )  -1.346 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  52 and name  C   )
       ( segi GB3N and resi  53 and name  N   )   2.714 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  53 and name  C   )
       ( segi GB3N and resi  54 and name  N   )  -1.484 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  54 and name  C   )
       ( segi GB3N and resi  55 and name  N   )   2.454 0.125 0.125
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  55 and name  C   )
       ( segi GB3N and resi  56 and name  N   )  -1.560 0.125 0.125
 *
{
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  10 and name  C   )
       ( segi GB3N and resi  11 and name  N   )  -0.200 0.125 0.125 1
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  11 and name  C   )
       ( segi GB3N and resi  12 and name  N   )  -0.772 0.125 0.125 1
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  24 and name  C   )
       ( segi GB3N and resi  25 and name  N   )   2.694 0.125 0.125 1
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  25 and name  C   )
       ( segi GB3N and resi  26 and name  N   )  -1.338 0.125 0.125 1
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  26 and name  C   )
       ( segi GB3N and resi  27 and name  N   )   0.172 0.125 0.125 1
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  39 and name  C   )
       ( segi GB3N and resi  40 and name  N   )   1.462 0.125 0.125 1
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  40 and name  C   )
       ( segi GB3N and resi  41 and name  N   )  -1.408 0.125 0.125 1
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  41 and name  C   )
       ( segi GB3N and resi  42 and name  N   )  -1.544 0.125 0.125 1
}


! rcds_C_NHN.dat
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   3 and name  HN  )
       ( segi GB3N and resi   3 and name  N   ) -12.720 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   4 and name  HN  )
       ( segi GB3N and resi   4 and name  N   ) -10.641 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   5 and name  HN  )
       ( segi GB3N and resi   5 and name  N   )   1.384 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   6 and name  HN  )
       ( segi GB3N and resi   6 and name  N   )  -6.942 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   7 and name  HN  )
       ( segi GB3N and resi   7 and name  N   )   4.445 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   8 and name  HN  )
       ( segi GB3N and resi   8 and name  N   )  -9.344 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi   9 and name  HN  )
       ( segi GB3N and resi   9 and name  N   )  15.914 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  12 and name  HN  )
       ( segi GB3N and resi  12 and name  N   )  -1.390 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  13 and name  HN  )
       ( segi GB3N and resi  13 and name  N   )  -9.651 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  14 and name  HN  )
       ( segi GB3N and resi  14 and name  N   )  -4.878 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  15 and name  HN  )
       ( segi GB3N and resi  15 and name  N   )  -5.053 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  16 and name  HN  )
       ( segi GB3N and resi  16 and name  N   )  -7.263 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  17 and name  HN  )
       ( segi GB3N and resi  17 and name  N   ) -12.536 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  18 and name  HN  )
       ( segi GB3N and resi  18 and name  N   ) -15.558 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  19 and name  HN  )
       ( segi GB3N and resi  19 and name  N   ) -13.134 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  20 and name  HN  )
       ( segi GB3N and resi  20 and name  N   ) -11.090 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  21 and name  HN  )
       ( segi GB3N and resi  21 and name  N   ) -12.548 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  22 and name  HN  )
       ( segi GB3N and resi  22 and name  N   ) -11.591 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  23 and name  HN  )
       ( segi GB3N and resi  23 and name  N   ) -15.371 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  28 and name  HN  )
       ( segi GB3N and resi  28 and name  N   )   2.314 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  29 and name  HN  )
       ( segi GB3N and resi  29 and name  N   )  -3.031 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  30 and name  HN  )
       ( segi GB3N and resi  30 and name  N   ) -10.815 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  31 and name  HN  )
       ( segi GB3N and resi  31 and name  N   )  -4.414 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  32 and name  HN  )
       ( segi GB3N and resi  32 and name  N   )   7.091 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  33 and name  HN  )
       ( segi GB3N and resi  33 and name  N   )  -4.535 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  34 and name  HN  )
       ( segi GB3N and resi  34 and name  N   )  -9.864 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  35 and name  HN  )
       ( segi GB3N and resi  35 and name  N   )  -0.132 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  36 and name  HN  )
       ( segi GB3N and resi  36 and name  N   )   2.161 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  38 and name  HN  )
       ( segi GB3N and resi  38 and name  N   )  -6.736 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  42 and name  HN  )
       ( segi GB3N and resi  42 and name  N   ) -11.635 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  43 and name  HN  )
       ( segi GB3N and resi  43 and name  N   )  -1.462 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  44 and name  HN  )
       ( segi GB3N and resi  44 and name  N   )  -6.081 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  45 and name  HN  )
       ( segi GB3N and resi  45 and name  N   )   0.637 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  46 and name  HN  )
       ( segi GB3N and resi  46 and name  N   )  -8.182 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  47 and name  HN  )
       ( segi GB3N and resi  47 and name  N   )  11.084 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  48 and name  HN  )
       ( segi GB3N and resi  48 and name  N   )  22.294 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  49 and name  HN  )
       ( segi GB3N and resi  49 and name  N   )  24.224 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  50 and name  HN  )
       ( segi GB3N and resi  50 and name  N   )  -7.604 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  51 and name  HN  )
       ( segi GB3N and resi  51 and name  N   ) -10.406 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  52 and name  HN  )
       ( segi GB3N and resi  52 and name  N   )   2.713 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  53 and name  HN  )
       ( segi GB3N and resi  53 and name  N   )  -5.031 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  54 and name  HN  )
       ( segi GB3N and resi  54 and name  N   )  -1.318 1.0 1.0
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  55 and name  HN  )
       ( segi GB3N and resi  55 and name  N   )  -9.796 1.0 1.0

{
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  10 and name  HN  )
       ( segi GB3N and resi  10 and name  N   )  -9.728 1.0 1.0 1
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  11 and name  HN  )
       ( segi GB3N and resi  11 and name  N   ) -11.940 1.0 1.0 1
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  24 and name  HN  )
       ( segi GB3N and resi  24 and name  N   )  -2.619 1.0 1.0 1
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  26 and name  HN  )
       ( segi GB3N and resi  26 and name  N   ) -10.897 1.0 1.0 1
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  39 and name  HN  )
       ( segi GB3N and resi  39 and name  N   )  15.549 1.0 1.0 1
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  40 and name  HN  )
       ( segi GB3N and resi  40 and name  N   )  -2.658 1.0 1.0 1
  
assign (               resi 503 and name  OO  )
       (               resi 503 and name  Z   )
       (               resi 503 and name  X   )
       (               resi 503 and name  Y   )
       ( segi GB3N and resi  41 and name  HN  )
       ( segi GB3N and resi  41 and name  N   )   5.299 1.0 1.0 1
}

! medium D


! rcds_D_CAC.dat
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   2 and name  C   )
       ( segi GB3N and resi   2 and name  CA  )   3.557 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   3 and name  C   )
       ( segi GB3N and resi   3 and name  CA  )  -3.761 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   4 and name  C   )
       ( segi GB3N and resi   4 and name  CA  )   3.170 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   5 and name  C   )
       ( segi GB3N and resi   5 and name  CA  )  -2.637 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   6 and name  C   )
       ( segi GB3N and resi   6 and name  CA  )   1.092 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   7 and name  C   )
       ( segi GB3N and resi   7 and name  CA  )  -1.567 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   8 and name  C   )
       ( segi GB3N and resi   8 and name  CA  )   0.222 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   9 and name  C   )
       ( segi GB3N and resi   9 and name  CA  )  -2.496 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  12 and name  C   )
       ( segi GB3N and resi  12 and name  CA  )  -2.306 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  13 and name  C   )
       ( segi GB3N and resi  13 and name  CA  )   3.188 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  14 and name  C   )
       ( segi GB3N and resi  14 and name  CA  )  -3.692 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  15 and name  C   )
       ( segi GB3N and resi  15 and name  CA  )   1.132 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  16 and name  C   )
       ( segi GB3N and resi  16 and name  CA  )  -3.966 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  17 and name  C   )
       ( segi GB3N and resi  17 and name  CA  )  -1.043 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  18 and name  C   )
       ( segi GB3N and resi  18 and name  CA  )  -3.291 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  19 and name  C   )
       ( segi GB3N and resi  19 and name  CA  )   0.419 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  20 and name  C   )
       ( segi GB3N and resi  20 and name  CA  )  -3.543 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  21 and name  C   )
       ( segi GB3N and resi  21 and name  CA  )   2.381 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  22 and name  C   )
       ( segi GB3N and resi  22 and name  CA  )  -1.749 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  23 and name  C   )
       ( segi GB3N and resi  23 and name  CA  )   0.098 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  27 and name  C   )
       ( segi GB3N and resi  27 and name  CA  )  -1.802 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  28 and name  C   )
       ( segi GB3N and resi  28 and name  CA  )  -0.165 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  29 and name  C   )
       ( segi GB3N and resi  29 and name  CA  )  -2.287 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  30 and name  C   )
       ( segi GB3N and resi  30 and name  CA  )   2.133 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  31 and name  C   )
       ( segi GB3N and resi  31 and name  CA  )  -1.787 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  32 and name  C   )
       ( segi GB3N and resi  32 and name  CA  )  -1.490 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  33 and name  C   )
       ( segi GB3N and resi  33 and name  CA  )   0.204 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  34 and name  C   )
       ( segi GB3N and resi  34 and name  CA  )  -0.762 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  35 and name  C   )
       ( segi GB3N and resi  35 and name  CA  )  -0.379 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  36 and name  C   )
       ( segi GB3N and resi  36 and name  CA  )  -2.552 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  37 and name  C   )
       ( segi GB3N and resi  37 and name  CA  )   2.830 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  38 and name  C   )
       ( segi GB3N and resi  38 and name  CA  )   0.104 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  42 and name  C   )
       ( segi GB3N and resi  42 and name  CA  )   2.270 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  43 and name  C   )
       ( segi GB3N and resi  43 and name  CA  )  -2.329 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  44 and name  C   )
       ( segi GB3N and resi  44 and name  CA  )   3.125 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  45 and name  C   )
       ( segi GB3N and resi  45 and name  CA  )  -1.725 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  46 and name  C   )
       ( segi GB3N and resi  46 and name  CA  )   0.681 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  47 and name  C   )
       ( segi GB3N and resi  47 and name  CA  )   2.284 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  48 and name  C   )
       ( segi GB3N and resi  48 and name  CA  )   1.188 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  49 and name  C   )
       ( segi GB3N and resi  49 and name  CA  )  -0.895 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  50 and name  C   )
       ( segi GB3N and resi  50 and name  CA  )  -3.442 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  51 and name  C   )
       ( segi GB3N and resi  51 and name  CA  )   3.662 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  52 and name  C   )
       ( segi GB3N and resi  52 and name  CA  )  -3.241 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  53 and name  C   )
       ( segi GB3N and resi  53 and name  CA  )   1.615 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  54 and name  C   )
       ( segi GB3N and resi  54 and name  CA  )  -2.523 0.2 0.2
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  55 and name  C   )
       ( segi GB3N and resi  55 and name  CA  )   0.824 0.2 0.2

{
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  10 and name  C   )
       ( segi GB3N and resi  10 and name  CA  )   0.821 0.2 0.2 1
 
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  11 and name  C   )
       ( segi GB3N and resi  11 and name  CA  )   2.649 0.2 0.2 1
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  24 and name  C   )
       ( segi GB3N and resi  24 and name  CA  )  -1.004 0.2 0.2 1
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  25 and name  C   )
       ( segi GB3N and resi  25 and name  CA  )  -2.694 0.2 0.2 1
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  26 and name  C   )
       ( segi GB3N and resi  26 and name  CA  )   2.057 0.2 0.2 1
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  39 and name  C   )
       ( segi GB3N and resi  39 and name  CA  )   0.261 0.2 0.2 1
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  40 and name  C   )
       ( segi GB3N and resi  40 and name  CA  )   0.165 0.2 0.2 1
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  41 and name  C   )
       ( segi GB3N and resi  41 and name  CA  )  -3.256 0.2 0.2 1
}


! rcds_D_CAHA.dat
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   2 and name  CA  )
       ( segi GB3N and resi   2 and name  HA  ) -13.014 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   3 and name  CA  )
       ( segi GB3N and resi   3 and name  HA  ) -12.086 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   4 and name  CA  )
       ( segi GB3N and resi   4 and name  HA  )  11.765 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   5 and name  CA  )
       ( segi GB3N and resi   5 and name  HA  )  16.081 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   6 and name  CA  )
       ( segi GB3N and resi   6 and name  HA  )  21.995 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   7 and name  CA  )
       ( segi GB3N and resi   7 and name  HA  )  17.504 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   8 and name  CA  )
       ( segi GB3N and resi   8 and name  HA  )  11.796 1.0 1.0
  
!assign (               resi 504 and name  OO  )
!       (               resi 504 and name  Z   )
!       (               resi 504 and name  X   )
!       (               resi 504 and name  Y   )
!       ( segi GB3N and resi   9 and name  CA  )
!       ( segi GB3N and resi   9 and name  HA# )  28.990 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  12 and name  CA  )
       ( segi GB3N and resi  12 and name  HA  )  13.394 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  13 and name  CA  )
       ( segi GB3N and resi  13 and name  HA  )   4.464 1.0 1.0
  
!assign (               resi 504 and name  OO  )
!       (               resi 504 and name  Z   )
!       (               resi 504 and name  X   )
!       (               resi 504 and name  Y   )
!       ( segi GB3N and resi  14 and name  CA  )
!       ( segi GB3N and resi  14 and name  HA# )   9.803 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  15 and name  CA  )
       ( segi GB3N and resi  15 and name  HA  )  31.001 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  16 and name  CA  )
       ( segi GB3N and resi  16 and name  HA  )  35.424 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  17 and name  CA  )
       ( segi GB3N and resi  17 and name  HA  )  23.698 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  18 and name  CA  )
       ( segi GB3N and resi  18 and name  HA  )  18.721 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  19 and name  CA  )
       ( segi GB3N and resi  19 and name  HA  )  -8.793 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  20 and name  CA  )
       ( segi GB3N and resi  20 and name  HA  )  -0.009 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  21 and name  CA  )
       ( segi GB3N and resi  21 and name  HA  )  23.351 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  22 and name  CA  )
       ( segi GB3N and resi  22 and name  HA  )  -9.447 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  23 and name  CA  )
       ( segi GB3N and resi  23 and name  HA  )   0.387 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  27 and name  CA  )
       ( segi GB3N and resi  27 and name  HA  ) -21.934 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  28 and name  CA  )
       ( segi GB3N and resi  28 and name  HA  )  30.026 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  29 and name  CA  )
       ( segi GB3N and resi  29 and name  HA  ) -12.347 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  30 and name  CA  )
       ( segi GB3N and resi  30 and name  HA  )   6.836 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  31 and name  CA  )
       ( segi GB3N and resi  31 and name  HA  )  -9.116 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  32 and name  CA  )
       ( segi GB3N and resi  32 and name  HA  )  18.209 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  33 and name  CA  )
       ( segi GB3N and resi  33 and name  HA  )   1.079 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  34 and name  CA  )
       ( segi GB3N and resi  34 and name  HA  )  -9.747 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  35 and name  CA  )
       ( segi GB3N and resi  35 and name  HA  )  19.389 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  36 and name  CA  )
       ( segi GB3N and resi  36 and name  HA  )  -5.320 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  37 and name  CA  )
       ( segi GB3N and resi  37 and name  HA  ) -11.430 1.0 1.0
  
!assign (               resi 504 and name  OO  )
!       (               resi 504 and name  Z   )
!       (               resi 504 and name  X   )
!       (               resi 504 and name  Y   )
!       ( segi GB3N and resi  38 and name  CA  )
!       ( segi GB3N and resi  38 and name  HA# ) -25.541 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  42 and name  CA  )
       ( segi GB3N and resi  42 and name  HA  )  -0.258 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  43 and name  CA  )
       ( segi GB3N and resi  43 and name  HA  )  14.742 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  44 and name  CA  )
       ( segi GB3N and resi  44 and name  HA  )   8.327 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  45 and name  CA  )
       ( segi GB3N and resi  45 and name  HA  )  12.458 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  46 and name  CA  )
       ( segi GB3N and resi  46 and name  HA  )  22.070 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  47 and name  CA  )
       ( segi GB3N and resi  47 and name  HA  )  -0.320 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  48 and name  CA  )
       ( segi GB3N and resi  48 and name  HA  ) -25.743 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  49 and name  CA  )
       ( segi GB3N and resi  49 and name  HA  )  26.771 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  50 and name  CA  )
       ( segi GB3N and resi  50 and name  HA  )  16.038 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  51 and name  CA  )
       ( segi GB3N and resi  51 and name  HA  )  13.743 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  52 and name  CA  )
       ( segi GB3N and resi  52 and name  HA  )  16.933 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  53 and name  CA  )
       ( segi GB3N and resi  53 and name  HA  )  22.748 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  54 and name  CA  )
       ( segi GB3N and resi  54 and name  HA  )  16.989 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  55 and name  CA  )
       ( segi GB3N and resi  55 and name  HA  )  16.716 1.0 1.0

{
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   1 and name  CA  )
       ( segi GB3N and resi   1 and name  HA  )  21.041 1.0 1.0 1
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  10 and name  CA  )
       ( segi GB3N and resi  10 and name  HA  )  -4.172 1.0 1.0 1
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  11 and name  CA  )
       ( segi GB3N and resi  11 and name  HA  ) -17.839 1.0 1.0 1
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  24 and name  CA  )
       ( segi GB3N and resi  24 and name  HA  )   9.113 1.0 1.0 1
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  25 and name  CA  )
       ( segi GB3N and resi  25 and name  HA  )   3.429 1.0 1.0 1
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  26 and name  CA  )
       ( segi GB3N and resi  26 and name  HA  )  15.209 1.0 1.0 1
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  39 and name  CA  )
       ( segi GB3N and resi  39 and name  HA  ) -12.620 1.0 1.0 1
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  40 and name  CA  )
       ( segi GB3N and resi  40 and name  HA  ) -18.765 1.0 1.0 1
  
!assign (               resi 504 and name  OO  )
!       (               resi 504 and name  Z   )
!       (               resi 504 and name  X   )
!       (               resi 504 and name  Y   )
!       ( segi GB3N and resi  41 and name  CA  )
!       ( segi GB3N and resi  41 and name  HA# )  30.559 1.0 1.0
}

! rcds_D_CN.dat
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   2 and name  C   )
       ( segi GB3N and resi   3 and name  N   )  -0.282 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   3 and name  C   )
       ( segi GB3N and resi   4 and name  N   )   0.562 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   4 and name  C   )
       ( segi GB3N and resi   5 and name  N   )  -1.986 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   5 and name  C   )
       ( segi GB3N and resi   6 and name  N   )   1.236 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   6 and name  C   )
       ( segi GB3N and resi   7 and name  N   )  -1.790 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   7 and name  C   )
       ( segi GB3N and resi   8 and name  N   )   2.318 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   8 and name  C   )
       ( segi GB3N and resi   9 and name  N   )  -0.594 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   9 and name  C   )
       ( segi GB3N and resi  10 and name  N   )   0.348 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  12 and name  C   )
       ( segi GB3N and resi  13 and name  N   )   1.370 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  13 and name  C   )
       ( segi GB3N and resi  14 and name  N   )  -1.890 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  14 and name  C   )
       ( segi GB3N and resi  15 and name  N   )   1.538 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  15 and name  C   )
       ( segi GB3N and resi  16 and name  N   )  -1.608 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  16 and name  C   )
       ( segi GB3N and resi  17 and name  N   )   0.674 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  17 and name  C   )
       ( segi GB3N and resi  18 and name  N   )  -1.918 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  18 and name  C   )
       ( segi GB3N and resi  19 and name  N   )   0.080 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  19 and name  C   )
       ( segi GB3N and resi  20 and name  N   )  -0.828 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  20 and name  C   )
       ( segi GB3N and resi  21 and name  N   )  -1.022 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  21 and name  C   )
       ( segi GB3N and resi  22 and name  N   )   1.058 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  22 and name  C   )
       ( segi GB3N and resi  23 and name  N   )   1.376 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  23 and name  C   )
       ( segi GB3N and resi  24 and name  N   )  -0.516 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  27 and name  C   )
       ( segi GB3N and resi  28 and name  N   )  -0.776 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  28 and name  C   )
       ( segi GB3N and resi  29 and name  N   )   2.158 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  30 and name  C   )
       ( segi GB3N and resi  31 and name  N   )   0.712 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  31 and name  C   )
       ( segi GB3N and resi  32 and name  N   )   1.134 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  32 and name  C   )
       ( segi GB3N and resi  33 and name  N   )   0.700 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  33 and name  C   )
       ( segi GB3N and resi  34 and name  N   )   1.086 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  34 and name  C   )
       ( segi GB3N and resi  35 and name  N   )  -0.542 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  35 and name  C   )
       ( segi GB3N and resi  36 and name  N   )   2.254 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  36 and name  C   )
       ( segi GB3N and resi  37 and name  N   )  -0.236 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  37 and name  C   )
       ( segi GB3N and resi  38 and name  N   )   1.744 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  38 and name  C   )
       ( segi GB3N and resi  39 and name  N   )  -1.642 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  42 and name  C   )
       ( segi GB3N and resi  43 and name  N   )  -1.854 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  43 and name  C   )
       ( segi GB3N and resi  44 and name  N   )   1.324 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  44 and name  C   )
       ( segi GB3N and resi  45 and name  N   )  -1.994 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  45 and name  C   )
       ( segi GB3N and resi  46 and name  N   )   1.738 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  46 and name  C   )
       ( segi GB3N and resi  47 and name  N   )  -1.564 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  47 and name  C   )
       ( segi GB3N and resi  48 and name  N   )  -0.490 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  49 and name  C   )
       ( segi GB3N and resi  50 and name  N   )   0.036 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  50 and name  C   )
       ( segi GB3N and resi  51 and name  N   )   0.922 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  51 and name  C   )
       ( segi GB3N and resi  52 and name  N   )  -1.054 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  52 and name  C   )
       ( segi GB3N and resi  53 and name  N   )   1.932 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  53 and name  C   )
       ( segi GB3N and resi  54 and name  N   )  -2.008 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  54 and name  C   )
       ( segi GB3N and resi  55 and name  N   )   2.410 0.125 0.125
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  55 and name  C   )
       ( segi GB3N and resi  56 and name  N   )  -2.142 0.125 0.125
  
{
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  10 and name  C   )
       ( segi GB3N and resi  11 and name  N   )   0.458 0.125 0.125 1
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  11 and name  C   )
       ( segi GB3N and resi  12 and name  N   )  -1.822 0.125 0.125 1
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  24 and name  C   )
       ( segi GB3N and resi  25 and name  N   )   1.714 0.125 0.125 1
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  25 and name  C   )
       ( segi GB3N and resi  26 and name  N   )  -0.418 0.125 0.125 1
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  26 and name  C   )
       ( segi GB3N and resi  27 and name  N   )   1.446 0.125 0.125 1
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  39 and name  C   )
       ( segi GB3N and resi  40 and name  N   )   1.476 0.125 0.125 1
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  40 and name  C   )
       ( segi GB3N and resi  41 and name  N   )  -1.784 0.125 0.125 1
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  41 and name  C   )
       ( segi GB3N and resi  42 and name  N   )  -0.474 0.125 0.125 1
}

! rcds_D_NHN.dat

assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   3 and name  HN  )
       ( segi GB3N and resi   3 and name  N   )  -2.449 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   4 and name  HN  )
       ( segi GB3N and resi   4 and name  N   )   1.166 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   5 and name  HN  )
       ( segi GB3N and resi   5 and name  N   )  14.249 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   6 and name  HN  )
       ( segi GB3N and resi   6 and name  N   )   3.957 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   7 and name  HN  )
       ( segi GB3N and resi   7 and name  N   )  16.308 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   8 and name  HN  )
       ( segi GB3N and resi   8 and name  N   )  -1.247 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi   9 and name  HN  )
       ( segi GB3N and resi   9 and name  N   )  22.454 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  12 and name  HN  )
       ( segi GB3N and resi  12 and name  N   )  10.887 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  13 and name  HN  )
       ( segi GB3N and resi  13 and name  N   )   0.741 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  14 and name  HN  )
       ( segi GB3N and resi  14 and name  N   )   7.872 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  16 and name  HN  )
       ( segi GB3N and resi  16 and name  N   )   5.804 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  17 and name  HN  )
       ( segi GB3N and resi  17 and name  N   )   0.284 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  18 and name  HN  )
       ( segi GB3N and resi  18 and name  N   )  -6.629 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  19 and name  HN  )
       ( segi GB3N and resi  19 and name  N   )  -4.832 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  20 and name  HN  )
       ( segi GB3N and resi  20 and name  N   )  -4.900 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  21 and name  HN  )
       ( segi GB3N and resi  21 and name  N   )  -4.989 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  22 and name  HN  )
       ( segi GB3N and resi  22 and name  N   ) -14.821 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  23 and name  HN  )
       ( segi GB3N and resi  23 and name  N   ) -15.514 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  28 and name  HN  )
       ( segi GB3N and resi  28 and name  N   ) -16.343 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  29 and name  HN  )
       ( segi GB3N and resi  29 and name  N   ) -14.487 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  30 and name  HN  )
       ( segi GB3N and resi  30 and name  N   ) -17.627 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  31 and name  HN  )
       ( segi GB3N and resi  31 and name  N   ) -18.509 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  32 and name  HN  )
       ( segi GB3N and resi  32 and name  N   ) -13.004 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  33 and name  HN  )
       ( segi GB3N and resi  33 and name  N   ) -16.955 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  34 and name  HN  )
       ( segi GB3N and resi  34 and name  N   ) -17.732 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  36 and name  HN  )
       ( segi GB3N and resi  36 and name  N   ) -15.581 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  37 and name  HN  )
       ( segi GB3N and resi  37 and name  N   ) -13.956 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  38 and name  HN  )
       ( segi GB3N and resi  38 and name  N   ) -10.461 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  42 and name  HN  )
       ( segi GB3N and resi  42 and name  N   )  -8.638 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  43 and name  HN  )
       ( segi GB3N and resi  43 and name  N   )   9.458 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  44 and name  HN  )
       ( segi GB3N and resi  44 and name  N   )   7.018 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  46 and name  HN  )
       ( segi GB3N and resi  46 and name  N   )   4.863 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  47 and name  HN  )
       ( segi GB3N and resi  47 and name  N   )  19.872 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  48 and name  HN  )
       ( segi GB3N and resi  48 and name  N   )  14.253 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  49 and name  HN  )
       ( segi GB3N and resi  49 and name  N   )  18.689 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  50 and name  HN  )
       ( segi GB3N and resi  50 and name  N   )   2.469 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  51 and name  HN  )
       ( segi GB3N and resi  51 and name  N   )   1.331 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  52 and name  HN  )
       ( segi GB3N and resi  52 and name  N   )  14.862 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  53 and name  HN  )
       ( segi GB3N and resi  53 and name  N   )   6.394 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  54 and name  HN  )
       ( segi GB3N and resi  54 and name  N   )  11.351 1.0 1.0
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  55 and name  HN  )
       ( segi GB3N and resi  55 and name  N   )   0.023 1.0 1.0

{
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  10 and name  HN  )
       ( segi GB3N and resi  10 and name  N   )  -0.844 1.0 1.0 1
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  11 and name  HN  )
       ( segi GB3N and resi  11 and name  N   )  -8.303 1.0 1.0 1
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  24 and name  HN  )
       ( segi GB3N and resi  24 and name  N   ) -17.036 1.0 1.0 1
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  26 and name  HN  )
       ( segi GB3N and resi  26 and name  N   ) -15.210 1.0 1.0 1
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  39 and name  HN  )
       ( segi GB3N and resi  39 and name  N   )   1.750 1.0 1.0 1
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  40 and name  HN  )
       ( segi GB3N and resi  40 and name  N   ) -11.245 1.0 1.0 1
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  41 and name  HN  )
       ( segi GB3N and resi  41 and name  N   )  -4.503 1.0 1.0 1
  
assign (               resi 504 and name  OO  )
       (               resi 504 and name  Z   )
       (               resi 504 and name  X   )
       (               resi 504 and name  Y   )
       ( segi GB3N and resi  56 and name  HN  )
       ( segi GB3N and resi  56 and name  N   )  13.341 1.0 1.0 1
}

! medium E


! rcds_E_CAC.dat
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   2 and name  C   )
       ( segi GB3N and resi   2 and name  CA  )  -2.088 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   3 and name  C   )
       ( segi GB3N and resi   3 and name  CA  )  -0.699 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   4 and name  C   )
       ( segi GB3N and resi   4 and name  CA  )  -1.676 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   5 and name  C   )
       ( segi GB3N and resi   5 and name  CA  )  -2.524 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   6 and name  C   )
       ( segi GB3N and resi   6 and name  CA  )  -0.591 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   7 and name  C   )
       ( segi GB3N and resi   7 and name  CA  )  -3.685 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   8 and name  C   )
       ( segi GB3N and resi   8 and name  CA  )   0.072 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   9 and name  C   )
       ( segi GB3N and resi   9 and name  CA  )  -3.076 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  12 and name  C   )
       ( segi GB3N and resi  12 and name  CA  )   3.499 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  13 and name  C   )
       ( segi GB3N and resi  13 and name  CA  )  -2.713 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  14 and name  C   )
       ( segi GB3N and resi  14 and name  CA  )  -0.078 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  15 and name  C   )
       ( segi GB3N and resi  15 and name  CA  )  -1.805 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  16 and name  C   )
       ( segi GB3N and resi  16 and name  CA  )   0.415 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  17 and name  C   )
       ( segi GB3N and resi  17 and name  CA  )  -1.440 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  18 and name  C   )
       ( segi GB3N and resi  18 and name  CA  )   0.178 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  19 and name  C   )
       ( segi GB3N and resi  19 and name  CA  )  -0.361 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  20 and name  C   )
       ( segi GB3N and resi  20 and name  CA  )   2.106 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  21 and name  C   )
       ( segi GB3N and resi  21 and name  CA  )   1.172 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  22 and name  C   )
       ( segi GB3N and resi  22 and name  CA  )  -3.042 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  23 and name  C   )
       ( segi GB3N and resi  23 and name  CA  )   1.366 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  27 and name  C   )
       ( segi GB3N and resi  27 and name  CA  )   3.243 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  28 and name  C   )
       ( segi GB3N and resi  28 and name  CA  )   2.297 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  29 and name  C   )
       ( segi GB3N and resi  29 and name  CA  )  -3.576 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  30 and name  C   )
       ( segi GB3N and resi  30 and name  CA  )  -1.041 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  31 and name  C   )
       ( segi GB3N and resi  31 and name  CA  )   3.893 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  32 and name  C   )
       ( segi GB3N and resi  32 and name  CA  )  -0.343 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  33 and name  C   )
       ( segi GB3N and resi  33 and name  CA  )  -4.089 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  34 and name  C   )
       ( segi GB3N and resi  34 and name  CA  )   1.765 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  35 and name  C   )
       ( segi GB3N and resi  35 and name  CA  )   3.473 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  36 and name  C   )
       ( segi GB3N and resi  36 and name  CA  )  -2.071 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  37 and name  C   )
       ( segi GB3N and resi  37 and name  CA  )  -3.170 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  38 and name  C   )
       ( segi GB3N and resi  38 and name  CA  )   2.337 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  42 and name  C   )
       ( segi GB3N and resi  42 and name  CA  )  -1.652 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  43 and name  C   )
       ( segi GB3N and resi  43 and name  CA  )   4.246 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  44 and name  C   )
       ( segi GB3N and resi  44 and name  CA  )  -2.653 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  45 and name  C   )
       ( segi GB3N and resi  45 and name  CA  )   3.557 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  46 and name  C   )
       ( segi GB3N and resi  46 and name  CA  )  -3.612 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  47 and name  C   )
       ( segi GB3N and resi  47 and name  CA  )   0.420 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  48 and name  C   )
       ( segi GB3N and resi  48 and name  CA  )   2.088 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  49 and name  C   )
       ( segi GB3N and resi  49 and name  CA  )   2.097 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  50 and name  C   )
       ( segi GB3N and resi  50 and name  CA  )   1.248 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  51 and name  C   )
       ( segi GB3N and resi  51 and name  CA  )  -0.927 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  52 and name  C   )
       ( segi GB3N and resi  52 and name  CA  )  -2.394 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  53 and name  C   )
       ( segi GB3N and resi  53 and name  CA  )   0.443 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  54 and name  C   )
       ( segi GB3N and resi  54 and name  CA  )  -3.452 0.2 0.2
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  55 and name  C   )
       ( segi GB3N and resi  55 and name  CA  )   0.123 0.2 0.2

{
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  10 and name  C   )
       ( segi GB3N and resi  10 and name  CA  )   1.788 0.2 0.2 1
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  11 and name  C   )
       ( segi GB3N and resi  11 and name  CA  )  -2.574 0.2 0.2 1
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  24 and name  C   )
       ( segi GB3N and resi  24 and name  CA  )   2.713 0.2 0.2 1
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  25 and name  C   )
       ( segi GB3N and resi  25 and name  CA  )  -1.328 0.2 0.2 1
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  26 and name  C   )
       ( segi GB3N and resi  26 and name  CA  )  -1.819 0.2 0.2 1
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  39 and name  C   )
       ( segi GB3N and resi  39 and name  CA  )   0.670 0.2 0.2 1
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  40 and name  C   )
       ( segi GB3N and resi  40 and name  CA  )   1.390 0.2 0.2 1
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  41 and name  C   )
       ( segi GB3N and resi  41 and name  CA  )   1.990 0.2 0.2 1
}

! rcds_E_CAHA.dat
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   2 and name  CA  )
       ( segi GB3N and resi   2 and name  HA  )  27.943 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   3 and name  CA  )
       ( segi GB3N and resi   3 and name  HA  )  35.052 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   4 and name  CA  )
       ( segi GB3N and resi   4 and name  HA  )  28.758 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   5 and name  CA  )
       ( segi GB3N and resi   5 and name  HA  )  24.381 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   6 and name  CA  )
       ( segi GB3N and resi   6 and name  HA  )  15.878 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   7 and name  CA  )
       ( segi GB3N and resi   7 and name  HA  )   7.264 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   8 and name  CA  )
       ( segi GB3N and resi   8 and name  HA  )   6.016 1.0 1.0
  
!assign (               resi 505 and name  OO  )
!       (               resi 505 and name  Z   )
!       (               resi 505 and name  X   )
!       (               resi 505 and name  Y   )
!       ( segi GB3N and resi   9 and name  CA  )
!       ( segi GB3N and resi   9 and name  HA# )  23.708 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  12 and name  CA  )
       ( segi GB3N and resi  12 and name  HA  )  12.875 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  13 and name  CA  )
       ( segi GB3N and resi  13 and name  HA  )  14.494 1.0 1.0
  
!assign (               resi 505 and name  OO  )
!       (               resi 505 and name  Z   )
!       (               resi 505 and name  X   )
!       (               resi 505 and name  Y   )
!       ( segi GB3N and resi  14 and name  CA  )
!       ( segi GB3N and resi  14 and name  HA# )  29.293 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  15 and name  CA  )
       ( segi GB3N and resi  15 and name  HA  )   9.201 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  16 and name  CA  )
       ( segi GB3N and resi  16 and name  HA  )   5.095 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  17 and name  CA  )
       ( segi GB3N and resi  17 and name  HA  )  21.154 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  18 and name  CA  )
       ( segi GB3N and resi  18 and name  HA  )  23.391 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  19 and name  CA  )
       ( segi GB3N and resi  19 and name  HA  )  29.109 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  20 and name  CA  )
       ( segi GB3N and resi  20 and name  HA  )   6.991 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  21 and name  CA  )
       ( segi GB3N and resi  21 and name  HA  )  -1.679 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  22 and name  CA  )
       ( segi GB3N and resi  22 and name  HA  )  25.020 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  23 and name  CA  )
       ( segi GB3N and resi  23 and name  HA  )   8.538 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  27 and name  CA  )
       ( segi GB3N and resi  27 and name  HA  ) -24.919 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  28 and name  CA  )
       ( segi GB3N and resi  28 and name  HA  ) -22.814 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  29 and name  CA  )
       ( segi GB3N and resi  29 and name  HA  )  30.398 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  30 and name  CA  )
       ( segi GB3N and resi  30 and name  HA  )  18.634 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  31 and name  CA  )
       ( segi GB3N and resi  31 and name  HA  ) -36.756 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  32 and name  CA  )
       ( segi GB3N and resi  32 and name  HA  )  -0.927 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  33 and name  CA  )
       ( segi GB3N and resi  33 and name  HA  )  34.939 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  34 and name  CA  )
       ( segi GB3N and resi  34 and name  HA  )  -8.558 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  35 and name  CA  )
       ( segi GB3N and resi  35 and name  HA  ) -35.709 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  36 and name  CA  )
       ( segi GB3N and resi  36 and name  HA  )  21.381 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  37 and name  CA  )
       ( segi GB3N and resi  37 and name  HA  )  37.140 1.0 1.0
  
!assign (               resi 505 and name  OO  )
!       (               resi 505 and name  Z   )
!       (               resi 505 and name  X   )
!       (               resi 505 and name  Y   )
!       ( segi GB3N and resi  38 and name  CA  )
!       ( segi GB3N and resi  38 and name  HA# )   2.507 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  42 and name  CA  )
       ( segi GB3N and resi  42 and name  HA  )  -5.519 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  43 and name  CA  )
       ( segi GB3N and resi  43 and name  HA  )   7.284 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  44 and name  CA  )
       ( segi GB3N and resi  44 and name  HA  )   9.185 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  45 and name  CA  )
       ( segi GB3N and resi  45 and name  HA  )  21.276 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  46 and name  CA  )
       ( segi GB3N and resi  46 and name  HA  )  21.746 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  47 and name  CA  )
       ( segi GB3N and resi  47 and name  HA  )  24.770 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  48 and name  CA  )
       ( segi GB3N and resi  48 and name  HA  ) -26.343 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  49 and name  CA  )
       ( segi GB3N and resi  49 and name  HA  ) -10.572 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  50 and name  CA  )
       ( segi GB3N and resi  50 and name  HA  )   3.608 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  51 and name  CA  )
       ( segi GB3N and resi  51 and name  HA  )  22.599 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  52 and name  CA  )
       ( segi GB3N and resi  52 and name  HA  )  25.207 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  53 and name  CA  )
       ( segi GB3N and resi  53 and name  HA  )  18.763 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  54 and name  CA  )
       ( segi GB3N and resi  54 and name  HA  )  16.600 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  55 and name  CA  )
       ( segi GB3N and resi  55 and name  HA  )   9.544 1.0 1.0

{
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  10 and name  CA  )
       ( segi GB3N and resi  10 and name  HA  )  13.896 1.0 1.0 1
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  11 and name  CA  )
       ( segi GB3N and resi  11 and name  HA  ) -16.749 1.0 1.0 1
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  24 and name  CA  )
       ( segi GB3N and resi  24 and name  HA  ) -39.239 1.0 1.0 1
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  25 and name  CA  )
       ( segi GB3N and resi  25 and name  HA  )  15.789 1.0 1.0 1
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  26 and name  CA  )
       ( segi GB3N and resi  26 and name  HA  )  26.731 1.0 1.0 1
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  39 and name  CA  )
       ( segi GB3N and resi  39 and name  HA  ) -37.990 1.0 1.0 1
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  40 and name  CA  )
       ( segi GB3N and resi  40 and name  HA  ) -32.065 1.0 1.0 1
  
!assign (               resi 505 and name  OO  )
!       (               resi 505 and name  Z   )
!       (               resi 505 and name  X   )
!       (               resi 505 and name  Y   )
!       ( segi GB3N and resi  41 and name  CA  )
!       ( segi GB3N and resi  41 and name  HA# ) -33.644 1.0 1.0
}

! rcds_E_CN.dat
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   2 and name  C   )
       ( segi GB3N and resi   3 and name  N   )   0.282 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   3 and name  C   )
       ( segi GB3N and resi   4 and name  N   )  -1.846 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   4 and name  C   )
       ( segi GB3N and resi   5 and name  N   )   1.178 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   5 and name  C   )
       ( segi GB3N and resi   6 and name  N   )  -1.138 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   6 and name  C   )
       ( segi GB3N and resi   7 and name  N   )   1.486 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   7 and name  C   )
       ( segi GB3N and resi   8 and name  N   )  -0.256 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   8 and name  C   )
       ( segi GB3N and resi   9 and name  N   )   2.272 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   9 and name  C   )
       ( segi GB3N and resi  10 and name  N   )  -0.076 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  12 and name  C   )
       ( segi GB3N and resi  13 and name  N   )  -0.184 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  13 and name  C   )
       ( segi GB3N and resi  14 and name  N   )  -0.240 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  14 and name  C   )
       ( segi GB3N and resi  15 and name  N   )  -1.916 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  15 and name  C   )
       ( segi GB3N and resi  16 and name  N   )  -0.900 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  16 and name  C   )
       ( segi GB3N and resi  17 and name  N   )  -2.150 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  17 and name  C   )
       ( segi GB3N and resi  18 and name  N   )   0.108 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  18 and name  C   )
       ( segi GB3N and resi  19 and name  N   )  -2.016 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  19 and name  C   )
       ( segi GB3N and resi  20 and name  N   )   1.878 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  20 and name  C   )
       ( segi GB3N and resi  21 and name  N   )  -0.998 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  21 and name  C   )
       ( segi GB3N and resi  22 and name  N   )  -1.422 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  22 and name  C   )
       ( segi GB3N and resi  23 and name  N   )   0.138 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  23 and name  C   )
       ( segi GB3N and resi  24 and name  N   )  -0.556 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  27 and name  C   )
       ( segi GB3N and resi  28 and name  N   )  -1.506 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  28 and name  C   )
       ( segi GB3N and resi  29 and name  N   )  -0.408 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  30 and name  C   )
       ( segi GB3N and resi  31 and name  N   )   0.022 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  31 and name  C   )
       ( segi GB3N and resi  32 and name  N   )  -1.460 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  32 and name  C   )
       ( segi GB3N and resi  33 and name  N   )   0.600 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  33 and name  C   )
       ( segi GB3N and resi  34 and name  N   )   1.018 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  34 and name  C   )
       ( segi GB3N and resi  35 and name  N   )  -0.700 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  35 and name  C   )
       ( segi GB3N and resi  36 and name  N   )  -1.284 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  36 and name  C   )
       ( segi GB3N and resi  37 and name  N   )   0.984 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  37 and name  C   )
       ( segi GB3N and resi  38 and name  N   )   0.172 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  38 and name  C   )
       ( segi GB3N and resi  39 and name  N   )   0.918 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  42 and name  C   )
       ( segi GB3N and resi  43 and name  N   )  -1.432 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  43 and name  C   )
       ( segi GB3N and resi  44 and name  N   )   0.126 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  44 and name  C   )
       ( segi GB3N and resi  45 and name  N   )   0.960 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  45 and name  C   )
       ( segi GB3N and resi  46 and name  N   )  -0.204 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  46 and name  C   )
       ( segi GB3N and resi  47 and name  N   )   0.510 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  47 and name  C   )
       ( segi GB3N and resi  48 and name  N   )  -0.342 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  48 and name  C   )
       ( segi GB3N and resi  49 and name  N   )   0.630 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  49 and name  C   )
       ( segi GB3N and resi  50 and name  N   )  -0.284 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  50 and name  C   )
       ( segi GB3N and resi  51 and name  N   )  -2.066 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  51 and name  C   )
       ( segi GB3N and resi  52 and name  N   )   2.038 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  52 and name  C   )
       ( segi GB3N and resi  53 and name  N   )  -1.590 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  53 and name  C   )
       ( segi GB3N and resi  54 and name  N   )   1.468 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  54 and name  C   )
       ( segi GB3N and resi  55 and name  N   )  -0.908 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  55 and name  C   )
       ( segi GB3N and resi  56 and name  N   )   1.338 0.125 0.125

{
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  10 and name  C   )
       ( segi GB3N and resi  11 and name  N   )  -0.098 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  11 and name  C   )
       ( segi GB3N and resi  12 and name  N   )  -0.564 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  24 and name  C   )
       ( segi GB3N and resi  25 and name  N   )  -1.724 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  25 and name  C   )
       ( segi GB3N and resi  26 and name  N   )   0.626 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  26 and name  C   )
       ( segi GB3N and resi  27 and name  N   )   0.402 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  39 and name  C   )
       ( segi GB3N and resi  40 and name  N   )  -0.824 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  40 and name  C   )
       ( segi GB3N and resi  41 and name  N   )  -0.158 0.125 0.125
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  41 and name  C   )
       ( segi GB3N and resi  42 and name  N   )   1.396 0.125 0.125
}


! rcds_E_NHN.dat
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   3 and name  HN  )
       ( segi GB3N and resi   3 and name  N   )  15.140 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   4 and name  HN  )
       ( segi GB3N and resi   4 and name  N   )  18.345 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   5 and name  HN  )
       ( segi GB3N and resi   5 and name  N   )   8.644 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   6 and name  HN  )
       ( segi GB3N and resi   6 and name  N   )  10.578 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   7 and name  HN  )
       ( segi GB3N and resi   7 and name  N   )   1.981 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   8 and name  HN  )
       ( segi GB3N and resi   8 and name  N   )   0.314 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi   9 and name  HN  )
       ( segi GB3N and resi   9 and name  N   )  -0.347 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  12 and name  HN  )
       ( segi GB3N and resi  12 and name  N   )   5.219 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  13 and name  HN  )
       ( segi GB3N and resi  13 and name  N   )  10.723 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  14 and name  HN  )
       ( segi GB3N and resi  14 and name  N   )  10.128 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  16 and name  HN  )
       ( segi GB3N and resi  16 and name  N   )  12.925 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  17 and name  HN  )
       ( segi GB3N and resi  17 and name  N   )  16.826 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  18 and name  HN  )
       ( segi GB3N and resi  18 and name  N   )  19.034 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  19 and name  HN  )
       ( segi GB3N and resi  19 and name  N   )  18.853 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  20 and name  HN  )
       ( segi GB3N and resi  20 and name  N   )  12.745 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  21 and name  HN  )
       ( segi GB3N and resi  21 and name  N   )  13.011 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  22 and name  HN  )
       ( segi GB3N and resi  22 and name  N   )  16.357 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  23 and name  HN  )
       ( segi GB3N and resi  23 and name  N   )  17.196 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  28 and name  HN  )
       ( segi GB3N and resi  28 and name  N   )  -4.470 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  29 and name  HN  )
       ( segi GB3N and resi  29 and name  N   )   9.454 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  30 and name  HN  )
       ( segi GB3N and resi  30 and name  N   )  12.013 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  31 and name  HN  )
       ( segi GB3N and resi  31 and name  N   )  -3.259 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  32 and name  HN  )
       ( segi GB3N and resi  32 and name  N   )  -5.652 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  33 and name  HN  )
       ( segi GB3N and resi  33 and name  N   )   7.249 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  34 and name  HN  )
       ( segi GB3N and resi  34 and name  N   )   6.827 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  36 and name  HN  )
       ( segi GB3N and resi  36 and name  N   )  -1.878 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  37 and name  HN  )
       ( segi GB3N and resi  37 and name  N   )  15.613 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  38 and name  HN  )
       ( segi GB3N and resi  38 and name  N   ) -13.673 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  42 and name  HN  )
       ( segi GB3N and resi  42 and name  N   )  -9.537 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  43 and name  HN  )
       ( segi GB3N and resi  43 and name  N   )   0.143 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  44 and name  HN  )
       ( segi GB3N and resi  44 and name  N   )   8.604 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  45 and name  HN  )
       ( segi GB3N and resi  45 and name  N   )   9.521 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  46 and name  HN  )
       ( segi GB3N and resi  46 and name  N   )  14.096 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  47 and name  HN  )
       ( segi GB3N and resi  47 and name  N   )   3.498 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  48 and name  HN  )
       ( segi GB3N and resi  48 and name  N   ) -13.468 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  49 and name  HN  )
       ( segi GB3N and resi  49 and name  N   )  -8.976 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  50 and name  HN  )
       ( segi GB3N and resi  50 and name  N   )  14.134 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  51 and name  HN  )
       ( segi GB3N and resi  51 and name  N   )  17.133 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  52 and name  HN  )
       ( segi GB3N and resi  52 and name  N   )   8.868 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  53 and name  HN  )
       ( segi GB3N and resi  53 and name  N   )   8.133 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  54 and name  HN  )
       ( segi GB3N and resi  54 and name  N   )   3.354 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  55 and name  HN  )
       ( segi GB3N and resi  55 and name  N   )   3.381 1.0 1.0

{
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  10 and name  HN  )
       ( segi GB3N and resi  10 and name  N   )  -1.895 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  11 and name  HN  )
       ( segi GB3N and resi  11 and name  N   )  -7.125 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  24 and name  HN  )
       ( segi GB3N and resi  24 and name  N   )   0.695 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  26 and name  HN  )
       ( segi GB3N and resi  26 and name  N   )  15.966 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  39 and name  HN  )
       ( segi GB3N and resi  39 and name  N   ) -20.068 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  40 and name  HN  )
       ( segi GB3N and resi  40 and name  N   ) -15.864 1.0 1.0
  
assign (               resi 505 and name  OO  )
       (               resi 505 and name  Z   )
       (               resi 505 and name  X   )
       (               resi 505 and name  Y   )
       ( segi GB3N and resi  41 and name  HN  )
       ( segi GB3N and resi  41 and name  N   ) -14.876 1.0 1.0
}







  Entry H atom name         Submitted Coord H atom name
    1   1H    MET   1          1H        MET   1  -1.301 -14.455  -5.798
    2   2H    MET   1          2H        MET   1  -1.695 -12.805  -5.892
    3   3H    MET   1          3H        MET   1  -2.864 -13.935  -5.397
    4    HA   MET   1           HA       MET   1  -1.672 -14.403  -3.423
    5   1HB   MET   1          1HB       MET   1   0.302 -12.338  -4.436
    6   2HB   MET   1          2HB       MET   1   0.362 -13.145  -2.871
    7   1HG   MET   1          1HG       MET   1   0.178 -15.276  -4.631
    8   2HG   MET   1          2HG       MET   1   1.184 -14.136  -5.517
    9   1HE   MET   1          1HE       MET   1   1.108 -14.827  -1.391
   10   2HE   MET   1          2HE       MET   1   1.926 -16.365  -1.659
   11   3HE   MET   1          3HE       MET   1   0.407 -16.021  -2.483
   12    H    GLN   2           HN       GLN   2  -2.168 -13.220  -1.572
   13    HA   GLN   2           HA       GLN   2  -3.688 -10.749  -2.055
   14   1HB   GLN   2          1HB       GLN   2  -3.430 -11.765   0.720
   15   2HB   GLN   2          2HB       GLN   2  -4.863 -11.233  -0.153
   16   1HG   GLN   2          1HG       GLN   2  -5.298 -13.505   0.047
   17   2HG   GLN   2          2HG       GLN   2  -4.490 -13.472  -1.518
   18   1HE2  GLN   2          1HE2      GLN   2  -3.895 -14.074   1.967
   19   2HE2  GLN   2          2HE2      GLN   2  -2.544 -15.073   1.725
   20    H    TYR   3           HN       TYR   3  -2.832  -8.842  -1.628
   21    HA   TYR   3           HA       TYR   3  -0.274  -8.708  -0.111
   22   1HB   TYR   3          1HB       TYR   3  -1.278  -6.910  -2.343
   23   2HB   TYR   3          2HB       TYR   3   0.146  -6.582  -1.363
   24    HD1  TYR   3           HD1      TYR   3  -1.322  -8.791  -3.926
   25    HD2  TYR   3           HD2      TYR   3   2.211  -7.835  -1.674
   26    HE1  TYR   3           HE1      TYR   3   0.036 -10.183  -5.467
   27    HE2  TYR   3           HE2      TYR   3   3.568  -9.235  -3.209
   28    HH   TYR   3           HH       TYR   3   2.167 -11.377  -5.471
   29    H    LYS   4           HN       LYS   4  -0.100  -6.990   1.359
   30    HA   LYS   4           HA       LYS   4  -2.684  -5.835   2.169
   31   1HB   LYS   4          1HB       LYS   4  -1.886  -7.522   3.738
   32   2HB   LYS   4          2HB       LYS   4  -0.324  -6.728   3.843
   33   1HG   LYS   4          1HG       LYS   4  -1.312  -4.790   4.910
   34   2HG   LYS   4          2HG       LYS   4  -2.936  -5.439   4.674
   35   1HD   LYS   4          1HD       LYS   4  -0.823  -6.951   6.221
   36   2HD   LYS   4          2HD       LYS   4  -1.882  -5.776   6.997
   37   1HE   LYS   4          1HE       LYS   4  -3.857  -7.037   6.207
   38   2HE   LYS   4          2HE       LYS   4  -2.796  -8.227   5.454
   39   1HZ   LYS   4          1HZ       LYS   4  -3.068  -7.613   8.336
   40   2HZ   LYS   4          2HZ       LYS   4  -1.786  -8.532   7.707
   41   3HZ   LYS   4          3HZ       LYS   4  -3.386  -9.082   7.549
   42    H    LEU   5           HN       LEU   5  -2.681  -3.707   2.742
   43    HA   LEU   5           HA       LEU   5  -0.153  -2.166   2.505
   44   1HB   LEU   5          1HB       LEU   5  -1.666  -1.564   0.670
   45   2HB   LEU   5          2HB       LEU   5  -2.981  -1.305   1.810
   46    HG   LEU   5           HG       LEU   5  -1.620   0.507   2.885
   47   1HD1  LEU   5          1HD1      LEU   5   0.625   0.021   2.345
   48   2HD1  LEU   5          2HD1      LEU   5   0.245   1.417   1.339
   49   3HD1  LEU   5          3HD1      LEU   5   0.258  -0.199   0.635
   50   1HD2  LEU   5          1HD2      LEU   5  -2.081   0.874  -0.088
   51   2HD2  LEU   5          2HD2      LEU   5  -2.026   2.152   1.126
   52   3HD2  LEU   5          3HD2      LEU   5  -3.338   0.973   1.144
   53    H    VAL   6           HN       VAL   6   0.406  -1.261   4.396
   54    HA   VAL   6           HA       VAL   6  -1.573  -0.856   6.543
   55    HB   VAL   6           HB       VAL   6   1.467  -1.118   6.576
   56   1HG1  VAL   6          1HG1      VAL   6   1.315  -1.018   9.013
   57   2HG1  VAL   6          2HG1      VAL   6  -0.428  -0.775   8.907
   58   3HG1  VAL   6          3HG1      VAL   6   0.673   0.457   8.291
   59   1HG2  VAL   6          1HG2      VAL   6   1.211  -3.251   7.535
   60   2HG2  VAL   6          2HG2      VAL   6  -0.007  -3.219   6.260
   61   3HG2  VAL   6          3HG2      VAL   6  -0.480  -2.969   7.941
   62    H    ILE   7           HN       ILE   7  -2.145   1.215   6.787
   63    HA   ILE   7           HA       ILE   7  -0.515   3.275   5.453
   64    HB   ILE   7           HB       ILE   7  -3.422   3.500   6.260
   65   1HG1  ILE   7          2HG1      ILE   7  -2.762   3.234   3.387
   66   2HG1  ILE   7          1HG1      ILE   7  -2.489   1.774   4.331
   67   1HG2  ILE   7          1HG2      ILE   7  -3.402   5.393   4.684
   68   2HG2  ILE   7          2HG2      ILE   7  -1.695   5.102   4.350
   69   3HG2  ILE   7          3HG2      ILE   7  -2.203   5.621   5.957
   70   1HD1  ILE   7          1HD1      ILE   7  -4.799   1.943   5.232
   71   2HD1  ILE   7          2HD1      ILE   7  -4.773   1.774   3.478
   72   3HD1  ILE   7          3HD1      ILE   7  -5.071   3.352   4.206
   73    H    ASN   8           HN       ASN   8   0.613   4.455   6.792
   74    HA   ASN   8           HA       ASN   8  -0.499   5.050   9.464
   75   1HB   ASN   8          1HB       ASN   8   2.388   4.846   8.577
   76   2HB   ASN   8          2HB       ASN   8   1.893   5.535  10.122
   77   1HD2  ASN   8          1HD2      ASN   8  -0.127   3.817  10.947
   78   2HD2  ASN   8          2HD2      ASN   8   0.482   2.244  11.136
   79    H    GLY   9           HN       GLY   9  -1.691   6.738   8.239
   80   1HA   GLY   9          1HA       GLY   9  -0.111   8.903   7.072
   81   2HA   GLY   9          2HA       GLY   9  -1.851   8.688   6.945
   82    H    LYS  10           HN       LYS  10  -0.990  11.119   7.535
   83    HA   LYS  10           HA       LYS  10  -0.626  11.800  10.257
   84   1HB   LYS  10          1HB       LYS  10  -1.678  13.275   7.854
   85   2HB   LYS  10          2HB       LYS  10  -1.655  14.033   9.438
   86   1HG   LYS  10          1HG       LYS  10   0.639  14.219   9.482
   87   2HG   LYS  10          2HG       LYS  10   0.884  12.767   8.516
   88   1HD   LYS  10          1HD       LYS  10   1.156  14.050   6.684
   89   2HD   LYS  10          2HD       LYS  10  -0.493  14.627   6.849
   90   1HE   LYS  10          1HE       LYS  10   0.325  16.396   8.406
   91   2HE   LYS  10          2HE       LYS  10   1.975  15.848   8.106
   92   1HZ   LYS  10          1HZ       LYS  10   1.884  16.506   5.901
   93   2HZ   LYS  10          2HZ       LYS  10   1.046  17.755   6.692
   94   3HZ   LYS  10          3HZ       LYS  10   0.188  16.545   5.864
   95    H    THR  11           HN       THR  11  -3.410  11.512   8.172
   96    HA   THR  11           HA       THR  11  -5.171  11.875  10.488
   97    HB   THR  11           HB       THR  11  -4.934  13.281   8.012
   98    HG1  THR  11           HG1      THR  11  -5.165  14.025  10.173
   99   1HG2  THR  11          1HG2      THR  11  -7.735  12.258   8.481
  100   2HG2  THR  11          2HG2      THR  11  -6.695  11.793   7.135
  101   3HG2  THR  11          3HG2      THR  11  -7.237  13.464   7.293
  102    H    LEU  12           HN       LEU  12  -4.515   9.811   7.707
  103    HA   LEU  12           HA       LEU  12  -6.829   8.184   8.464
  104   1HB   LEU  12          1HB       LEU  12  -7.080   8.906   6.206
  105   2HB   LEU  12          2HB       LEU  12  -5.371   8.717   5.874
  106    HG   LEU  12           HG       LEU  12  -5.705   6.212   6.073
  107   1HD1  LEU  12          1HD1      LEU  12  -8.611   7.094   6.059
  108   2HD1  LEU  12          2HD1      LEU  12  -7.787   6.290   7.395
  109   3HD1  LEU  12          3HD1      LEU  12  -8.054   5.431   5.878
  110   1HD2  LEU  12          1HD2      LEU  12  -7.354   7.707   4.001
  111   2HD2  LEU  12          2HD2      LEU  12  -6.776   6.048   3.843
  112   3HD2  LEU  12          3HD2      LEU  12  -5.624   7.382   3.891
  113    H    LYS  13           HN       LYS  13  -6.339   6.320   9.519
  114    HA   LYS  13           HA       LYS  13  -3.689   5.132   9.017
  115   1HB   LYS  13          1HB       LYS  13  -5.115   5.409  11.671
  116   2HB   LYS  13          2HB       LYS  13  -3.569   4.602  11.417
  117   1HG   LYS  13          1HG       LYS  13  -2.638   6.757  10.555
  118   2HG   LYS  13          2HG       LYS  13  -4.167   7.541  10.973
  119   1HD   LYS  13          1HD       LYS  13  -3.878   6.686  13.321
  120   2HD   LYS  13          2HD       LYS  13  -2.271   6.129  12.866
  121   1HE   LYS  13          1HE       LYS  13  -1.522   8.366  12.440
  122   2HE   LYS  13          2HE       LYS  13  -3.166   9.003  12.555
  123   1HZ   LYS  13          1HZ       LYS  13  -3.095   9.004  14.774
  124   2HZ   LYS  13          2HZ       LYS  13  -1.409   8.897  14.596
  125   3HZ   LYS  13          3HZ       LYS  13  -2.328   7.493  14.860
  126    H    GLY  14           HN       GLY  14  -3.797   2.774   8.871
  127   1HA   GLY  14          1HA       GLY  14  -5.394   1.053  10.175
  128   2HA   GLY  14          2HA       GLY  14  -6.410   1.571   8.833
  129    H    GLU  15           HN       GLU  15  -6.411  -0.439   7.968
  130    HA   GLU  15           HA       GLU  15  -4.063  -1.065   6.302
  131   1HB   GLU  15          1HB       GLU  15  -5.630  -3.068   7.937
  132   2HB   GLU  15          2HB       GLU  15  -4.463  -3.480   6.691
  133   1HG   GLU  15          1HG       GLU  15  -2.700  -2.321   8.011
  134   2HG   GLU  15          2HG       GLU  15  -3.884  -2.047   9.289
  135    H    THR  16           HN       THR  16  -4.604  -2.190   4.403
  136    HA   THR  16           HA       THR  16  -7.338  -2.999   3.935
  137    HB   THR  16           HB       THR  16  -7.351  -0.625   3.195
  138    HG1  THR  16           HG1      THR  16  -8.483  -1.145   1.463
  139   1HG2  THR  16          1HG2      THR  16  -6.107   0.035   1.169
  140   2HG2  THR  16          2HG2      THR  16  -5.270  -1.517   1.181
  141   3HG2  THR  16          3HG2      THR  16  -5.013  -0.367   2.493
  142    H    THR  17           HN       THR  17  -7.307  -4.075   1.595
  143    HA   THR  17           HA       THR  17  -4.670  -5.316   1.099
  144    HB   THR  17           HB       THR  17  -5.662  -7.546   0.989
  145    HG1  THR  17           HG1      THR  17  -8.025  -6.235   1.844
  146   1HG2  THR  17          1HG2      THR  17  -6.259  -6.093   3.580
  147   2HG2  THR  17          2HG2      THR  17  -4.805  -7.009   3.180
  148   3HG2  THR  17          3HG2      THR  17  -6.341  -7.846   3.404
  149    H    THR  18           HN       THR  18  -4.607  -6.511  -0.905
  150    HA   THR  18           HA       THR  18  -6.778  -6.183  -2.779
  151    HB   THR  18           HB       THR  18  -5.308  -4.059  -2.930
  152    HG1  THR  18           HG1      THR  18  -6.355  -4.105  -4.722
  153   1HG2  THR  18          1HG2      THR  18  -3.461  -5.786  -4.561
  154   2HG2  THR  18          2HG2      THR  18  -3.154  -5.530  -2.843
  155   3HG2  THR  18          3HG2      THR  18  -3.196  -4.154  -3.946
  156    H    LYS  19           HN       LYS  19  -6.506  -7.619  -4.603
  157    HA   LYS  19           HA       LYS  19  -4.467  -9.742  -4.140
  158   1HB   LYS  19          1HB       LYS  19  -6.701 -10.120  -6.076
  159   2HB   LYS  19          2HB       LYS  19  -5.908 -11.288  -5.045
  160   1HG   LYS  19          1HG       LYS  19  -7.590  -9.212  -3.707
  161   2HG   LYS  19          2HG       LYS  19  -8.432 -10.436  -4.647
  162   1HD   LYS  19          1HD       LYS  19  -6.553 -10.890  -2.321
  163   2HD   LYS  19          2HD       LYS  19  -8.279 -11.217  -2.374
  164   1HE   LYS  19          1HE       LYS  19  -7.173 -12.655  -4.545
  165   2HE   LYS  19          2HE       LYS  19  -6.090 -12.928  -3.181
  166   1HZ   LYS  19          1HZ       LYS  19  -8.706 -13.081  -2.243
  167   2HZ   LYS  19          2HZ       LYS  19  -7.571 -14.337  -2.386
  168   3HZ   LYS  19          3HZ       LYS  19  -8.636 -14.003  -3.666
  169    H    ALA  20           HN       ALA  20  -2.985 -10.169  -5.749
  170    HA   ALA  20           HA       ALA  20  -3.410  -9.169  -8.444
  171   1HB   ALA  20          1HB       ALA  20  -1.628  -7.652  -8.546
  172   2HB   ALA  20          2HB       ALA  20  -2.421  -7.254  -7.022
  173   3HB   ALA  20          3HB       ALA  20  -0.941  -8.213  -7.021
  174    H    VAL  21           HN       VAL  21  -1.901  -9.955  -9.941
  175    HA   VAL  21           HA       VAL  21  -0.897 -12.559  -9.307
  176    HB   VAL  21           HB       VAL  21   0.008 -12.583 -11.586
  177   1HG1  VAL  21          1HG1      VAL  21  -2.234 -13.327 -11.300
  178   2HG1  VAL  21          2HG1      VAL  21  -2.227 -12.297 -12.732
  179   3HG1  VAL  21          3HG1      VAL  21  -2.843 -11.675 -11.202
  180   1HG2  VAL  21          1HG2      VAL  21  -0.377 -10.732 -13.114
  181   2HG2  VAL  21          2HG2      VAL  21   0.598 -10.178 -11.752
  182   3HG2  VAL  21          3HG2      VAL  21  -1.120  -9.786 -11.824
  183    H    ASP  22           HN       ASP  22   0.624  -9.424  -9.225
  184    HA   ASP  22           HA       ASP  22   3.037 -10.616  -8.200
  185   1HB   ASP  22          1HB       ASP  22   4.563  -9.559  -9.805
  186   2HB   ASP  22          2HB       ASP  22   3.535 -10.740 -10.605
  187    H    ALA  23           HN       ALA  23   4.615  -8.938  -7.536
  188    HA   ALA  23           HA       ALA  23   3.219  -7.140  -5.875
  189   1HB   ALA  23          1HB       ALA  23   5.423  -8.201  -5.354
  190   2HB   ALA  23          2HB       ALA  23   6.165  -7.110  -6.525
  191   3HB   ALA  23          3HB       ALA  23   5.384  -6.458  -5.085
  192    H    GLU  24           HN       GLU  24   4.837  -6.542  -8.972
  193    HA   GLU  24           HA       GLU  24   4.710  -3.736  -8.595
  194   1HB   GLU  24          1HB       GLU  24   5.819  -3.576 -10.561
  195   2HB   GLU  24          2HB       GLU  24   6.026  -5.303 -10.355
  196   1HG   GLU  24          1HG       GLU  24   4.311  -5.800 -11.925
  197   2HG   GLU  24          2HG       GLU  24   3.742  -4.132 -11.944
  198    H    THR  25           HN       THR  25   2.381  -6.026  -9.873
  199    HA   THR  25           HA       THR  25   0.603  -4.016 -10.869
  200    HB   THR  25           HB       THR  25   0.008  -6.861  -9.980
  201    HG1  THR  25           HG1      THR  25   1.010  -7.245 -11.769
  202   1HG2  THR  25          1HG2      THR  25  -2.071  -5.687  -9.964
  203   2HG2  THR  25          2HG2      THR  25  -2.007  -6.504 -11.525
  204   3HG2  THR  25          3HG2      THR  25  -1.653  -4.780 -11.417
  205    H    ALA  26           HN       ALA  26   0.999  -5.663  -7.770
  206    HA   ALA  26           HA       ALA  26  -1.318  -4.532  -6.559
  207   1HB   ALA  26          1HB       ALA  26   1.237  -5.614  -5.352
  208   2HB   ALA  26          2HB       ALA  26  -0.172  -5.127  -4.409
  209   3HB   ALA  26          3HB       ALA  26  -0.293  -6.470  -5.545
  210    H    GLU  27           HN       GLU  27   2.074  -3.522  -6.773
  211    HA   GLU  27           HA       GLU  27   1.900  -1.295  -5.050
  212   1HB   GLU  27          1HB       GLU  27   4.064  -2.159  -5.876
  213   2HB   GLU  27          2HB       GLU  27   3.646  -1.640  -7.508
  214   1HG   GLU  27          1HG       GLU  27   3.457   0.710  -6.660
  215   2HG   GLU  27          2HG       GLU  27   4.016   0.149  -5.085
  216    H    LYS  28           HN       LYS  28   1.275  -1.491  -8.543
  217    HA   LYS  28           HA       LYS  28   0.727   1.285  -8.868
  218   1HB   LYS  28          1HB       LYS  28  -0.076  -1.188 -10.403
  219   2HB   LYS  28          2HB       LYS  28  -0.727   0.389 -10.834
  220   1HG   LYS  28          1HG       LYS  28   1.460   1.251 -11.317
  221   2HG   LYS  28          2HG       LYS  28   2.236  -0.169 -10.618
  222   1HD   LYS  28          1HD       LYS  28   1.097  -1.561 -12.394
  223   2HD   LYS  28          2HD       LYS  28   0.564  -0.059 -13.147
  224   1HE   LYS  28          1HE       LYS  28   2.624   0.363 -14.011
  225   2HE   LYS  28          2HE       LYS  28   3.444  -0.093 -12.522
  226   1HZ   LYS  28          1HZ       LYS  28   3.103  -1.593 -14.883
  227   2HZ   LYS  28          2HZ       LYS  28   2.373  -2.414 -13.587
  228   3HZ   LYS  28          3HZ       LYS  28   4.011  -1.973 -13.501
  229    H    ALA  29           HN       ALA  29  -1.377  -1.406  -7.952
  230    HA   ALA  29           HA       ALA  29  -3.774   0.177  -7.979
  231   1HB   ALA  29          1HB       ALA  29  -4.741  -1.644  -6.633
  232   2HB   ALA  29          2HB       ALA  29  -3.887  -2.277  -8.040
  233   3HB   ALA  29          3HB       ALA  29  -3.138  -2.353  -6.445
  234    H    PHE  30           HN       PHE  30  -1.458  -0.625  -5.402
  235    HA   PHE  30           HA       PHE  30  -2.922   0.797  -3.420
  236   1HB   PHE  30          1HB       PHE  30  -0.089  -0.204  -3.590
  237   2HB   PHE  30          2HB       PHE  30  -0.660   0.715  -2.210
  238    HD1  PHE  30           HD1      PHE  30  -3.556  -0.530  -2.195
  239    HD2  PHE  30           HD2      PHE  30   0.399  -2.205  -2.436
  240    HE1  PHE  30           HE1      PHE  30  -4.368  -2.611  -1.138
  241    HE2  PHE  30           HE2      PHE  30  -0.424  -4.291  -1.386
  242    HZ   PHE  30           HZ       PHE  30  -2.808  -4.495  -0.732
  243    H    LYS  31           HN       LYS  31  -0.269   1.824  -5.603
  244    HA   LYS  31           HA       LYS  31   0.040   4.368  -4.352
  245   1HB   LYS  31          1HB       LYS  31   0.552   3.501  -7.213
  246   2HB   LYS  31          2HB       LYS  31   1.046   5.047  -6.537
  247   1HG   LYS  31          1HG       LYS  31   1.910   2.707  -4.952
  248   2HG   LYS  31          2HG       LYS  31   2.605   2.783  -6.568
  249   1HD   LYS  31          1HD       LYS  31   3.458   5.017  -6.161
  250   2HD   LYS  31          2HD       LYS  31   2.645   5.083  -4.600
  251   1HE   LYS  31          1HE       LYS  31   4.620   4.348  -3.753
  252   2HE   LYS  31          2HE       LYS  31   4.145   2.771  -4.376
  253   1HZ   LYS  31          1HZ       LYS  31   6.085   2.952  -5.463
  254   2HZ   LYS  31          2HZ       LYS  31   6.118   4.648  -5.376
  255   3HZ   LYS  31          3HZ       LYS  31   5.179   3.874  -6.561
  256    H    GLN  32           HN       GLN  32  -2.165   3.225  -6.885
  257    HA   GLN  32           HA       GLN  32  -3.362   5.799  -7.360
  258   1HB   GLN  32          1HB       GLN  32  -3.606   3.824  -8.906
  259   2HB   GLN  32          2HB       GLN  32  -4.606   3.048  -7.677
  260   1HG   GLN  32          1HG       GLN  32  -6.091   4.133  -9.239
  261   2HG   GLN  32          2HG       GLN  32  -6.117   5.076  -7.750
  262   1HE2  GLN  32          1HE2      GLN  32  -5.594   7.277  -7.937
  263   2HE2  GLN  32          2HE2      GLN  32  -4.894   7.984  -9.313
  264    H    TYR  33           HN       TYR  33  -4.152   3.187  -5.159
  265    HA   TYR  33           HA       TYR  33  -6.467   4.343  -4.040
  266   1HB   TYR  33          1HB       TYR  33  -6.058   2.047  -3.609
  267   2HB   TYR  33          2HB       TYR  33  -4.421   2.361  -3.068
  268    HD1  TYR  33           HD1      TYR  33  -7.988   2.467  -2.144
  269    HD2  TYR  33           HD2      TYR  33  -3.955   3.086  -0.802
  270    HE1  TYR  33           HE1      TYR  33  -8.762   2.413   0.213
  271    HE2  TYR  33           HE2      TYR  33  -4.732   3.067   1.550
  272    HH   TYR  33           HH       TYR  33  -7.730   3.468   2.530
  273    H    ALA  34           HN       ALA  34  -3.067   4.614  -3.021
  274    HA   ALA  34           HA       ALA  34  -3.568   6.322  -0.835
  275   1HB   ALA  34          1HB       ALA  34  -1.437   5.276  -0.958
  276   2HB   ALA  34          2HB       ALA  34  -1.143   5.907  -2.579
  277   3HB   ALA  34          3HB       ALA  34  -1.148   7.000  -1.195
  278    H    ASN  35           HN       ASN  35  -2.862   7.140  -4.268
  279    HA   ASN  35           HA       ASN  35  -2.829   9.935  -3.808
  280   1HB   ASN  35          1HB       ASN  35  -3.484   8.290  -6.262
  281   2HB   ASN  35          2HB       ASN  35  -3.473  10.041  -6.276
  282   1HD2  ASN  35          1HD2      ASN  35  -1.846   9.120  -8.066
  283   2HD2  ASN  35          2HD2      ASN  35  -0.217   9.114  -7.587
  284    H    ASP  36           HN       ASP  36  -5.465   7.750  -4.723
  285    HA   ASP  36           HA       ASP  36  -7.446   9.739  -4.953
  286   1HB   ASP  36          1HB       ASP  36  -7.661   6.806  -4.204
  287   2HB   ASP  36          2HB       ASP  36  -9.059   7.831  -4.477
  288    H    ASN  37           HN       ASN  37  -6.091   8.299  -2.115
  289    HA   ASN  37           HA       ASN  37  -8.164   9.574  -0.425
  290   1HB   ASN  37          1HB       ASN  37  -6.117   7.420   0.100
  291   2HB   ASN  37          2HB       ASN  37  -7.048   8.204   1.383
  292   1HD2  ASN  37          1HD2      ASN  37  -7.149   5.728  -1.001
  293   2HD2  ASN  37          2HD2      ASN  37  -8.803   5.368  -0.885
  294    H    GLY  38           HN       GLY  38  -5.462  10.689  -1.760
  295   1HA   GLY  38          1HA       GLY  38  -4.333  12.584  -1.267
  296   2HA   GLY  38          2HA       GLY  38  -5.299  12.737   0.183
  297    H    VAL  39           HN       VAL  39  -3.414   9.833  -0.163
  298    HA   VAL  39           HA       VAL  39  -1.756  10.721   2.072
  299    HB   VAL  39           HB       VAL  39  -2.132   7.998   0.775
  300   1HG1  VAL  39          1HG1      VAL  39  -0.813   7.200   2.805
  301   2HG1  VAL  39          2HG1      VAL  39  -0.327   8.880   3.034
  302   3HG1  VAL  39          3HG1      VAL  39   0.124   8.025   1.559
  303   1HG2  VAL  39          1HG2      VAL  39  -2.900   9.060   3.513
  304   2HG2  VAL  39          2HG2      VAL  39  -3.199   7.427   2.918
  305   3HG2  VAL  39          3HG2      VAL  39  -4.014   8.800   2.171
  306    H    ASP  40           HN       ASP  40   0.232  11.362   1.836
  307    HA   ASP  40           HA       ASP  40   1.782  10.722  -0.602
  308   1HB   ASP  40          1HB       ASP  40   0.966  13.037  -0.792
  309   2HB   ASP  40          2HB       ASP  40   1.585  13.403   0.815
  310    H    GLY  41           HN       GLY  41   2.934   9.121   0.537
  311   1HA   GLY  41          1HA       GLY  41   4.714  10.179   2.646
  312   2HA   GLY  41          2HA       GLY  41   3.847   8.670   2.875
  313    H    VAL  42           HN       VAL  42   6.072   7.969   3.264
  314    HA   VAL  42           HA       VAL  42   7.513   7.438   0.784
  315    HB   VAL  42           HB       VAL  42   9.421   6.730   2.232
  316   1HG1  VAL  42          1HG1      VAL  42   9.884   9.139   2.838
  317   2HG1  VAL  42          2HG1      VAL  42   8.209   9.501   2.424
  318   3HG1  VAL  42          3HG1      VAL  42   9.313   8.899   1.187
  319   1HG2  VAL  42          1HG2      VAL  42   8.374   6.211   4.330
  320   2HG2  VAL  42          2HG2      VAL  42   7.595   7.797   4.388
  321   3HG2  VAL  42          3HG2      VAL  42   9.342   7.663   4.581
  322    H    TRP  43           HN       TRP  43   7.920   5.192   0.297
  323    HA   TRP  43           HA       TRP  43   6.141   3.223   1.626
  324   1HB   TRP  43          1HB       TRP  43   7.272   3.357  -1.158
  325   2HB   TRP  43          2HB       TRP  43   6.250   2.060  -0.544
  326    HD1  TRP  43           HD1      TRP  43   6.024   5.943  -0.967
  327    HE1  TRP  43           HE1      TRP  43   3.550   6.476  -1.488
  328    HE3  TRP  43           HE3      TRP  43   4.061   1.266  -0.582
  329    HZ2  TRP  43           HZ2      TRP  43   1.055   5.068  -1.708
  330    HZ3  TRP  43           HZ3      TRP  43   1.645   0.876  -0.950
  331    HH2  TRP  43           HH2      TRP  43   0.147   2.768  -1.510
  332    H    THR  44           HN       THR  44   6.763   1.239   2.201
  333    HA   THR  44           HA       THR  44   9.346   0.181   1.231
  334    HB   THR  44           HB       THR  44   9.618  -1.112   3.296
  335    HG1  THR  44           HG1      THR  44   7.543   0.311   4.523
  336   1HG2  THR  44          1HG2      THR  44  10.013   0.692   4.993
  337   2HG2  THR  44          2HG2      THR  44   9.276   1.833   3.867
  338   3HG2  THR  44          3HG2      THR  44  10.761   0.990   3.424
  339    H    TYR  45           HN       TYR  45   9.356  -2.024   1.055
  340    HA   TYR  45           HA       TYR  45   6.757  -3.414   1.123
  341   1HB   TYR  45          1HB       TYR  45   7.058  -2.803  -1.216
  342   2HB   TYR  45          2HB       TYR  45   8.712  -3.420  -1.207
  343    HD1  TYR  45           HD1      TYR  45   5.270  -4.619  -0.245
  344    HD2  TYR  45           HD2      TYR  45   9.026  -5.558  -2.112
  345    HE1  TYR  45           HE1      TYR  45   4.447  -6.902  -0.753
  346    HE2  TYR  45           HE2      TYR  45   8.199  -7.839  -2.625
  347    HH   TYR  45           HH       TYR  45   6.605  -9.353  -2.123
  348    H    ASP  46           HN       ASP  46   6.973  -5.354   2.123
  349    HA   ASP  46           HA       ASP  46   9.678  -6.495   2.458
  350   1HB   ASP  46          1HB       ASP  46   8.582  -5.750   4.590
  351   2HB   ASP  46          2HB       ASP  46   7.262  -6.872   4.258
  352    H    ASP  47           HN       ASP  47   9.851  -8.061   1.005
  353    HA   ASP  47           HA       ASP  47   7.674  -9.354  -0.238
  354   1HB   ASP  47          1HB       ASP  47  10.093  -9.041  -1.060
  355   2HB   ASP  47          2HB       ASP  47  10.442 -10.503  -0.141
  356    H    ALA  48           HN       ALA  48   9.382 -10.244   2.780
  357    HA   ALA  48           HA       ALA  48   8.571 -12.930   2.704
  358   1HB   ALA  48          1HB       ALA  48  10.411 -12.054   4.122
  359   2HB   ALA  48          2HB       ALA  48   9.218 -11.194   5.096
  360   3HB   ALA  48          3HB       ALA  48   9.219 -12.957   5.058
  361    H    THR  49           HN       THR  49   6.969 -10.064   3.915
  362    HA   THR  49           HA       THR  49   4.687 -11.775   4.729
  363    HB   THR  49           HB       THR  49   3.954  -9.860   6.112
  364    HG1  THR  49           HG1      THR  49   6.405  -8.624   5.492
  365   1HG2  THR  49          1HG2      THR  49   5.930  -9.803   7.704
  366   2HG2  THR  49          2HG2      THR  49   6.822 -10.749   6.513
  367   3HG2  THR  49          3HG2      THR  49   5.375 -11.419   7.267
  368    H    LYS  50           HN       LYS  50   5.566 -10.033   2.088
  369    HA   LYS  50           HA       LYS  50   4.507  -9.064   0.422
  370   1HB   LYS  50          1HB       LYS  50   1.981 -10.476   1.298
  371   2HB   LYS  50          2HB       LYS  50   2.457 -10.035  -0.336
  372   1HG   LYS  50          1HG       LYS  50   3.983 -12.029   1.351
  373   2HG   LYS  50          2HG       LYS  50   2.702 -12.487   0.230
  374   1HD   LYS  50          1HD       LYS  50   3.927 -11.539  -1.640
  375   2HD   LYS  50          2HD       LYS  50   5.170 -10.912  -0.557
  376   1HE   LYS  50          1HE       LYS  50   5.689 -13.236   0.156
  377   2HE   LYS  50          2HE       LYS  50   4.506 -13.834  -1.009
  378   1HZ   LYS  50          1HZ       LYS  50   6.311 -13.886  -2.333
  379   2HZ   LYS  50          2HZ       LYS  50   7.143 -12.691  -1.458
  380   3HZ   LYS  50          3HZ       LYS  50   5.936 -12.249  -2.569
  381    H    THR  51           HN       THR  51   4.669  -7.498   2.564
  382    HA   THR  51           HA       THR  51   2.101  -6.066   2.654
  383    HB   THR  51           HB       THR  51   4.162  -6.278   4.872
  384    HG1  THR  51           HG1      THR  51   1.920  -7.657   4.180
  385   1HG2  THR  51          1HG2      THR  51   1.570  -4.726   4.686
  386   2HG2  THR  51          2HG2      THR  51   3.182  -4.090   5.012
  387   3HG2  THR  51          3HG2      THR  51   2.370  -5.092   6.215
  388    H    PHE  52           HN       PHE  52   2.106  -4.039   2.175
  389    HA   PHE  52           HA       PHE  52   4.620  -2.526   1.652
  390   1HB   PHE  52          1HB       PHE  52   1.755  -2.059   0.764
  391   2HB   PHE  52          2HB       PHE  52   3.065  -0.923   0.501
  392    HD1  PHE  52           HD1      PHE  52   1.761  -4.283  -0.374
  393    HD2  PHE  52           HD2      PHE  52   4.614  -1.200  -1.279
  394    HE1  PHE  52           HE1      PHE  52   2.246  -5.372  -2.552
  395    HE2  PHE  52           HE2      PHE  52   5.116  -2.298  -3.446
  396    HZ   PHE  52           HZ       PHE  52   3.983  -4.421  -4.047
  397    H    THR  53           HN       THR  53   4.865  -0.600   2.825
  398    HA   THR  53           HA       THR  53   2.684   0.150   4.665
  399    HB   THR  53           HB       THR  53   5.670   0.291   5.252
  400    HG1  THR  53           HG1      THR  53   4.500  -1.318   6.915
  401   1HG2  THR  53          1HG2      THR  53   3.204   0.930   6.878
  402   2HG2  THR  53          2HG2      THR  53   4.563   1.990   6.503
  403   3HG2  THR  53          3HG2      THR  53   4.778   0.643   7.621
  404    H    VAL  54           HN       VAL  54   2.260   2.325   4.647
  405    HA   VAL  54           HA       VAL  54   4.165   4.067   3.242
  406    HB   VAL  54           HB       VAL  54   2.236   3.764   1.766
  407   1HG1  VAL  54          1HG1      VAL  54  -0.000   4.545   2.426
  408   2HG1  VAL  54          2HG1      VAL  54   0.586   4.857   4.059
  409   3HG1  VAL  54          3HG1      VAL  54   0.530   3.205   3.441
  410   1HG2  VAL  54          1HG2      VAL  54   3.428   5.976   2.001
  411   2HG2  VAL  54          2HG2      VAL  54   2.123   6.494   3.069
  412   3HG2  VAL  54          3HG2      VAL  54   1.779   6.097   1.386
  413    H    THR  55           HN       THR  55   4.766   5.746   4.388
  414    HA   THR  55           HA       THR  55   3.142   6.493   6.786
  415    HB   THR  55           HB       THR  55   5.140   5.388   7.527
  416    HG1  THR  55           HG1      THR  55   4.759   8.137   7.901
  417   1HG2  THR  55          1HG2      THR  55   7.335   6.054   7.084
  418   2HG2  THR  55          2HG2      THR  55   6.833   7.631   6.473
  419   3HG2  THR  55          3HG2      THR  55   6.560   6.177   5.505
  420    H    GLU  56           HN       GLU  56   2.663   8.599   7.019
  421    HA   GLU  56           HA       GLU  56   3.807  10.555   5.130
  422   1HB   GLU  56          1HB       GLU  56   1.423  10.621   6.993
  423   2HB   GLU  56          2HB       GLU  56   2.043  12.070   6.203
  424   1HG   GLU  56          1HG       GLU  56   1.821  10.884   4.000
  425   2HG   GLU  56          2HG       GLU  56   1.029   9.559   4.849