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6
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1 #!/bin/bash
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2
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3 # Arguments
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4 # $1 = pdb
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5
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6
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7
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8 nbad=$(awk '{if(length($5) > 1) print $0 }' $1 | wc -l)
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9
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10 if [[ $nbad -ne 0 ]]; then
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11
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12 #cat $1 | awk 'BEGIN{FS="\t"}{ split($0, array, " "); a=substr(array[5],1,1); b=substr(array[5],2); }'
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13 cat $1 | gawk 'BEGIN{FS="\t"}{ split($0, array, " "); if(array[5] ~ /([A-Z][0-9]+)/){ a=substr(array[5],1,1); b=substr(array[5],2); gsub(array[5], a" "b, $0); gsub(a" "b" ", a" "b, $0) ; print $0; }else{ print $0}}' > $1.temp.awk
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14 grep "ATOM\|HETATM" $1.temp.awk | awk '{ if(length($5)==1) updateName=$5; if($1 == "ATOM" || $1 == "HETATM"){ print $0 > "chain"updateName".pdb"; }}' ;
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15 rm $1.temp.awk
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16
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17 else
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18
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19 grep "ATOM\|HETATM" $1 | awk '{ if(length($5)==1) updateName=$5; if($1 == "ATOM" || $1 == "HETATM"){ print $0 > "chain"updateName".pdb"; }}' ;
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20
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21 fi
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22
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23 #grep "ATOM\|HETATM" $1 | awk '{ if(length($5)==1) updateName=$5; if($1 == "ATOM" || $1 == "HETATM"){ print $0 > "chain"updateName".pdb"; }}' ;
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24 for i in chain* ; do echo "TER" >> $i ; echo "END" >> $i ; done
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