BEGIN { ORS = "" CHAIN = "CHAIN-NOT-SET" FIRSTRESIDUE = -1111 BIOPOLYMER = "NOT-SET" BIOPOLYMER = "protein"; } (FNR == 1) {print "\n\n";} ( ($1 =="ATOM") ) { #((substr($1,1,6) =="HETATM") || ($1 =="ATOM") ) { if (substr($0,22,1) != CHAIN ) { #print FIRSTRESIDUE ,"!= -1111\n"; if (FIRSTRESIDUE != -1111) { #print "\nmobilizer Rigid ",CHAIN,"\n "; #print "constrainToGround ",CHAIN," ",FIRSTRESIDUE,"\n"; } #print "\n#Chain ID: ",substr($0,22,1) ,"\n"; CHAIN = substr($0,22,1) FIRSTRESIDUE = substr($0,23,4); LASTRESIDUE = FIRSTRESIDUE - 1; #print "# First residue # ",FIRSTRESIDUE,"\n"; print "\n",BIOPOLYMER," ",CHAIN," ",FIRSTRESIDUE," "; if ( ($3 == "C")) { #BIOPOLYMER = "protein"; #print "Biopolymer type = ",BIOPOLYMER,"\n"; } } } (((substr($1,1,6) =="HETATM") || ($1 =="ATOM")) && ($3 == "C")) { BIOPOLYMER = "protein"; LASTRESIDUE =LASTRESIDUE +1; if (substr($0,18,3) =="ALA") {print "A"} if (substr($0,18,3) =="ARG") {print "R"} if (substr($0,18,3) =="ASN") {print "N"} if (substr($0,18,3) =="ASP") {print "D"} if (substr($0,18,3) =="CYS") {print "C"} if (substr($0,18,3) =="GLU") {print "E"} if (substr($0,18,3) =="GLN") {print "Q"} if (substr($0,18,3) =="GLY") {print "G"} if (substr($0,18,3) =="HIS") {print "H"} if (substr($0,18,3) =="ILE") {print "I"} if (substr($0,18,3) =="LEU") {print "L"} if (substr($0,18,3) =="LYS") {print "K"} if (substr($0,18,3) =="MET") {print "M"} if (substr($0,18,3) =="PHE") {print "F"} if (substr($0,18,3) =="PRO") {print "P"} if (substr($0,18,3) =="SER") {print "S"} if (substr($0,18,3) =="THR") {print "T"} if (substr($0,18,3) =="TRP") {print "W"} if (substr($0,18,3) =="TYR") {print "Y"} if (substr($0,18,3) =="VAL") {print "V"} #RNA section #if (substr($0,18,3) =="A ") {print "A"} #if (substr($0,18,3) =="U ") {print "U"} #if (substr($0,18,3) =="G ") {print "G"} #if (substr($0,18,3) =="C ") {print "C"} #if (substr($0,18,3) ==" A") {print "A"} #if (substr($0,18,3) ==" U") {print "U"} #if (substr($0,18,3) ==" G") {print "G"} #if (substr($0,18,3) ==" C") {print "C"} } (((substr($1,1,6) =="HETATM") ||($1 =="ATOM")) && (($3 == "C3'") || ($3 == "C3*"))) { BIOPOLYMER = "Nucleic Acid"; #print $0"\n"; TEMP =substr($0,18,3); gsub(/ */,"", TEMP); print TEMP ; } END { if (FIRSTRESIDUE != -1111) { #print "\nmobilizer ",CHAIN," ",FIRSTRESIDUE," Rigid ",CHAIN," ",LASTRESIDUE,"\n"; #print "constrainToGround ",CHAIN," ",FIRSTRESIDUE,"\n"; } ORS = "\n"; print "\n\n" }