xplor.parseArguments() # check for typos on the command-line

filename = "tor_cross_all_one_1_0_0.sa"

xplor.command("structure @gb3.psf end")
#xplor.command("delete select (resid 68 and name he2) end")

displaySel = AtomSel("resid 1:56")

from pdbTool import PDBTool
PDBTool(filename,displaySel).read()

outPDB = PDBTool(filename+".beta",displaySel)

valDic = {}

valDic[ 1 ] = 20.0
valDic[ 2 ] = 19.54 
valDic[ 3 ] = 17.16 
valDic[ 4 ] = 7.74 
valDic[ 5 ] = 4.75 
valDic[ 6 ] = 20.56 
valDic[ 7 ] = 11.62 
valDic[ 8 ] = 16.12 
valDic[ 9 ] = 6.52 
valDic[ 10 ] = 19.07 
valDic[ 11 ] = 32.00 
valDic[ 12 ] = 47.90 
valDic[ 13 ] = 25.18 
valDic[ 14 ] = 30.31 
valDic[ 15 ] = 28.06 
valDic[ 16 ] = 19.50 
valDic[ 17 ] = 16.87 
valDic[ 18 ] = 6.16 
valDic[ 19 ] = 30.39 
valDic[ 20 ] = 22.40 
valDic[ 21 ] = 14.67 
valDic[ 22 ] = 18.68 
valDic[ 23 ] = 2.85 
valDic[ 24 ] = 24.20 
valDic[ 25 ] = 15.77 
valDic[ 26 ] = 12.25 
valDic[ 27 ] = 28.49 
valDic[ 28 ] = 10.56 
valDic[ 29 ] = 7.61 
valDic[ 30 ] = 4.93 
valDic[ 31 ] = 11.46 
valDic[ 32 ] = 8.41 
valDic[ 33 ] = 4.74 
valDic[ 34 ] = 16.78 
valDic[ 35 ] = 16.74 
valDic[ 36 ] = 5.92 
valDic[ 37 ] = 8.33 
valDic[ 38 ] = 24.60 
valDic[ 39 ] = 15.92 
valDic[ 40 ] = 26.89 
valDic[ 41 ] = 54.20 
valDic[ 42 ] = 13.77 
valDic[ 43 ] = 17.46 
valDic[ 44 ] = 6.55 
valDic[ 45 ] = 6.98 
valDic[ 46 ] = 16.92 
valDic[ 47 ] = 7.65 
valDic[ 48 ] = 26.00 
valDic[ 49 ] = 24.18 
valDic[ 50 ] = 24.19 
valDic[ 51 ] = 9.82 
valDic[ 52 ] = 4.89 
valDic[ 53 ] = 18.92 
valDic[ 54 ] = 8.79 
valDic[ 55 ] = 11.84 
valDic[ 56 ] = 11.49 




from math import cos, pi

for atom in displaySel:
    val = 0.
    try:
        val = valDic[atom.residueNum()]
    except KeyError:
        pass
    # calc order parameter
    val = (1. + 3.*cos(val*pi/180.)**2)/4.
    val = (1 - val)*5
    val = 5*10**val
    outPDB.setAux2(atom,val)
    pass

outPDB.write()