#!/usr/bin/perl

$fin = "ppm.out";
$fout = "ppm.talos";
$ica=0;
$i=0;
print "enter sequence file name: ";
chop($seq=<STDIN>);
open(infile,$seq);
$i = 0;
while (<infile>) {
    chop;
    if($_ eq "ALA") {
        $res[$i] = "A"; }
    if($_ eq "VAL") {
        $res[$i] = "V"; }
    if($_ eq "LEU") {
        $res[$i] = "L"; }
    if($_ eq "ILE") {
        $res[$i] = "I"; }
    if($_ eq "PRO") {
        $res[$i] = "P"; }
    if($_ eq "PHE") {
        $res[$i] = "F"; }
    if($_ eq "TRP") {
        $res[$i] = "W"; }
    if($_ eq "MET") {
        $res[$i] = "M"; }
    if($_ eq "GLY") {
        $res[$i] = "G"; }
    if($_ eq "SER") {
        $res[$i] = "S"; }
    if($_ eq "THR") {
        $res[$i] = "T"; }
    if($_ eq "CYS") {
        $res[$i] = "C"; }
    if($_ eq "TYR") {
        $res[$i] = "Y"; }
    if($_ eq "ASN") {
        $res[$i] = "N"; }
    if($_ eq "GLN") {
        $res[$i] = "Q"; }
    if($_ eq "ASP") {
        $res[$i] = "D"; }
    if($_ eq "GLU") {
        $res[$i] = "E"; }
    if($_ eq "LYS") {
        $res[$i] = "K"; }
    if($_ eq "ARG") {
        $res[$i] = "R"; }
    if($_ eq "HIS") {
        $res[$i] = "H"; }
    $i++;
    }

open(out,">$fout");
printf out "DATA SEQUENCE ";
for ($j=0; $j < $i; $j++) {
    printf out "%s",$res[$j]; }
printf out "\n\n";
printf out "VARS RESID RESNAME ATOMNAME SHIFT\n";
$fmt = "%4d %1s %4s %8.3f";
printf out "FORMAT %s\n\n",$fmt;

open(IN,$fin);
while (<IN>) {
    @w = split;
    $j = index($w[0],".");
    $num = substr($w[0],0,$j);
    $atom = substr($w[0],$j+1);
    $shift = $w[1];
#print "$w[0] $num $atom $shift\n";

    if ($atom eq "CA" || $atom eq "CB" || $atom eq "C" || $atom eq "HA" || $atom eq "N") {
        printf out "%4d %1s %4s %8.3f\n", $num,$res[$num-1],$atom,$shift;
        }
    }