Biostruc-residue-graph-set ::= {
  id {
    other-database {
      db "Standard residue dictionary" ,
      tag
        id 1 } } ,
  residue-graphs {
    {
      id 1 ,
      descr {
        name "ALA" } ,
      residue-type amino-acid ,
      iupac-code {
        "A" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 8 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 9 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 10 ,
          name "3HB " ,
          iupac-code {
            "3HB " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 7 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 4 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 6 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 2 ,
      descr {
        name "ALA COOH" } ,
      residue-type amino-acid ,
      iupac-code {
        "A" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " HXT" ,
          iupac-code {
            " HXT" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 6 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " OXT" ,
          iupac-code {
            " OXT" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 9 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 10 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 11 ,
          name "3HB " ,
          iupac-code {
            "3HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 7 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 12 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 6 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 3 ,
      descr {
        name "ALA NH3+" } ,
      residue-type amino-acid ,
      iupac-code {
        "A" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 7 ,
          name "1H  " ,
          iupac-code {
            "1H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 8 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 9 ,
          name "2H  " ,
          iupac-code {
            "2H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 10 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 11 ,
          name "3H  " ,
          iupac-code {
            "3H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 12 ,
          name "3HB " ,
          iupac-code {
            "3HB " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 6 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 11 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 5 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 4 ,
      descr {
        name "ARG" } ,
      residue-type amino-acid ,
      iupac-code {
        "R" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD " ,
          iupac-code {
            " CD " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " CZ " ,
          iupac-code {
            " CZ " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " HE " ,
          iupac-code {
            " HE " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " NE " ,
          iupac-code {
            " NE " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " NH1" ,
          iupac-code {
            " NH1" } ,
          element n ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " NH2" ,
          iupac-code {
            " NH2" } ,
          element n ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name "1HD " ,
          iupac-code {
            "1HD " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 17 ,
          name "1HG " ,
          iupac-code {
            "1HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 18 ,
          name "1HH1" ,
          iupac-code {
            "1HH1" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 19 ,
          name "1HH2" ,
          iupac-code {
            "1HH2" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 20 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 21 ,
          name "2HD " ,
          iupac-code {
            "2HD " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 22 ,
          name "2HG " ,
          iupac-code {
            "2HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 23 ,
          name "2HH1" ,
          iupac-code {
            "2HH1" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 24 ,
          name "2HH2" ,
          iupac-code {
            "2HH2" } ,
          element h ,
          ionizable-proton true } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 14 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 12 ,
          bond-order partial-double } ,
        {
          atom-id-1 6 ,
          atom-id-2 13 ,
          bond-order partial-double } ,
        {
          atom-id-1 10 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 24 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 10 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 5 ,
      descr {
        name "ARG COOH" } ,
      residue-type amino-acid ,
      iupac-code {
        "R" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD " ,
          iupac-code {
            " CD " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " CZ " ,
          iupac-code {
            " CZ " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " HE " ,
          iupac-code {
            " HE " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " HXT" ,
          iupac-code {
            " HXT" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 10 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " NE " ,
          iupac-code {
            " NE " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " NH1" ,
          iupac-code {
            " NH1" } ,
          element n ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " NH2" ,
          iupac-code {
            " NH2" } ,
          element n ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " OXT" ,
          iupac-code {
            " OXT" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 16 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 17 ,
          name "1HD " ,
          iupac-code {
            "1HD " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 18 ,
          name "1HG " ,
          iupac-code {
            "1HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 19 ,
          name "1HH1" ,
          iupac-code {
            "1HH1" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 20 ,
          name "1HH2" ,
          iupac-code {
            "1HH2" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 21 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 22 ,
          name "2HD " ,
          iupac-code {
            "2HD " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 23 ,
          name "2HG " ,
          iupac-code {
            "2HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name "2HH1" ,
          iupac-code {
            "2HH1" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 25 ,
          name "2HH2" ,
          iupac-code {
            "2HH2" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 26 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 14 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 12 ,
          bond-order partial-double } ,
        {
          atom-id-1 6 ,
          atom-id-2 13 ,
          bond-order partial-double } ,
        {
          atom-id-1 10 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 25 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 26 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 10 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 6 ,
      descr {
        name "ARG NH3+" } ,
      residue-type amino-acid ,
      iupac-code {
        "R" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD " ,
          iupac-code {
            " CD " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " CZ " ,
          iupac-code {
            " CZ " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " HE " ,
          iupac-code {
            " HE " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " NE " ,
          iupac-code {
            " NE " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " NH1" ,
          iupac-code {
            " NH1" } ,
          element n ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " NH2" ,
          iupac-code {
            " NH2" } ,
          element n ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "1H  " ,
          iupac-code {
            "1H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 15 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name "1HD " ,
          iupac-code {
            "1HD " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 17 ,
          name "1HG " ,
          iupac-code {
            "1HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 18 ,
          name "1HH1" ,
          iupac-code {
            "1HH1" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 19 ,
          name "1HH2" ,
          iupac-code {
            "1HH2" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 20 ,
          name "2H  " ,
          iupac-code {
            "2H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 21 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 22 ,
          name "2HD " ,
          iupac-code {
            "2HD " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 23 ,
          name "2HG " ,
          iupac-code {
            "2HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name "2HH1" ,
          iupac-code {
            "2HH1" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 25 ,
          name "2HH2" ,
          iupac-code {
            "2HH2" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 26 ,
          name "3H  " ,
          iupac-code {
            "3H  " } ,
          element h ,
          ionizable-proton true } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 13 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 11 ,
          bond-order partial-double } ,
        {
          atom-id-1 6 ,
          atom-id-2 12 ,
          bond-order partial-double } ,
        {
          atom-id-1 9 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 26 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 25 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 9 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 7 ,
      descr {
        name "ASN" } ,
      residue-type amino-acid ,
      iupac-code {
        "N" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " ND2" ,
          iupac-code {
            " ND2" } ,
          element n ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " OD1" ,
          iupac-code {
            " OD1" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 11 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 12 ,
          name "1HD2" ,
          iupac-code {
            "1HD2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "2HD2" ,
          iupac-code {
            "2HD2" } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 9 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 10 ,
          bond-order double } ,
        {
          atom-id-1 7 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 14 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 7 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 8 ,
      descr {
        name "ASN COOH" } ,
      residue-type amino-acid ,
      iupac-code {
        "N" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " HXT" ,
          iupac-code {
            " HXT" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 7 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " ND2" ,
          iupac-code {
            " ND2" } ,
          element n ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " OD1" ,
          iupac-code {
            " OD1" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " OXT" ,
          iupac-code {
            " OXT" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 12 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "1HD2" ,
          iupac-code {
            "1HD2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "2HD2" ,
          iupac-code {
            "2HD2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 9 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 10 ,
          bond-order double } ,
        {
          atom-id-1 7 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 16 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 7 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 9 ,
      descr {
        name "ASN NH3+" } ,
      residue-type amino-acid ,
      iupac-code {
        "N" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " ND2" ,
          iupac-code {
            " ND2" } ,
          element n ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " OD1" ,
          iupac-code {
            " OD1" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name "1H  " ,
          iupac-code {
            "1H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 11 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 12 ,
          name "1HD2" ,
          iupac-code {
            "1HD2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "2H  " ,
          iupac-code {
            "2H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 14 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "2HD2" ,
          iupac-code {
            "2HD2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name "3H  " ,
          iupac-code {
            "3H  " } ,
          element h ,
          ionizable-proton true } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 8 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 9 ,
          bond-order double } ,
        {
          atom-id-1 6 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 15 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 6 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 10 ,
      descr {
        name "ASP" } ,
      residue-type amino-acid ,
      iupac-code {
        "D" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " HD1" ,
          iupac-code {
            " HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " HD2" ,
          iupac-code {
            " HD2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " OD1" ,
          iupac-code {
            " OD1" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " OD2" ,
          iupac-code {
            " OD2" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 10 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 11 ,
          bond-order partial-double } ,
        {
          atom-id-1 4 ,
          atom-id-2 12 ,
          bond-order partial-double } ,
        {
          atom-id-1 9 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 8 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 9 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 11 ,
      descr {
        name "ASP COOH" } ,
      residue-type amino-acid ,
      iupac-code {
        "D" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " HD1" ,
          iupac-code {
            " HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " HD2" ,
          iupac-code {
            " HD2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " HXT" ,
          iupac-code {
            " HXT" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 9 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " OD1" ,
          iupac-code {
            " OD1" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " OD2" ,
          iupac-code {
            " OD2" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " OXT" ,
          iupac-code {
            " OXT" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 10 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 11 ,
          bond-order partial-double } ,
        {
          atom-id-1 4 ,
          atom-id-2 12 ,
          bond-order partial-double } ,
        {
          atom-id-1 9 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 16 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 9 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 12 ,
      descr {
        name "ASP NH3+" } ,
      residue-type amino-acid ,
      iupac-code {
        "D" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " HD1" ,
          iupac-code {
            " HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " HD2" ,
          iupac-code {
            " HD2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " OD1" ,
          iupac-code {
            " OD1" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " OD2" ,
          iupac-code {
            " OD2" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 12 ,
          name "1H  " ,
          iupac-code {
            "1H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 13 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "2H  " ,
          iupac-code {
            "2H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 15 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name "3H  " ,
          iupac-code {
            "3H  " } ,
          element h ,
          ionizable-proton true } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 9 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 10 ,
          bond-order partial-double } ,
        {
          atom-id-1 4 ,
          atom-id-2 11 ,
          bond-order partial-double } ,
        {
          atom-id-1 8 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 7 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 8 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 13 ,
      descr {
        name "CYS" } ,
      residue-type amino-acid ,
      iupac-code {
        "C" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " HG " ,
          iupac-code {
            " HG " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 7 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " SG " ,
          iupac-code {
            " SG " } ,
          element s ,
          ionizable-proton false } ,
        {
          id 10 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 11 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 8 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 6 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 7 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 14 ,
      descr {
        name "CYS COOH" } ,
      residue-type amino-acid ,
      iupac-code {
        "C" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " HG " ,
          iupac-code {
            " HG " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 6 ,
          name " HXT" ,
          iupac-code {
            " HXT" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 7 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " OXT" ,
          iupac-code {
            " OXT" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " SG " ,
          iupac-code {
            " SG " } ,
          element s ,
          ionizable-proton false } ,
        {
          id 11 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 12 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 8 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 13 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 7 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 15 ,
      descr {
        name "CYS NH3+" } ,
      residue-type amino-acid ,
      iupac-code {
        "C" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " HG " ,
          iupac-code {
            " HG " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 6 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " SG " ,
          iupac-code {
            " SG " } ,
          element s ,
          ionizable-proton false } ,
        {
          id 9 ,
          name "1H  " ,
          iupac-code {
            "1H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 10 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 11 ,
          name "2H  " ,
          iupac-code {
            "2H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 12 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "3H  " ,
          iupac-code {
            "3H  " } ,
          element h ,
          ionizable-proton true } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 7 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 5 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 6 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 16 ,
      descr {
        name "GLN" } ,
      residue-type amino-acid ,
      iupac-code {
        "Q" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD " ,
          iupac-code {
            " CD " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " NE2" ,
          iupac-code {
            " NE2" } ,
          element n ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " OE1" ,
          iupac-code {
            " OE1" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 12 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "1HE2" ,
          iupac-code {
            "1HE2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "1HG " ,
          iupac-code {
            "1HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name "2HE2" ,
          iupac-code {
            "2HE2" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 17 ,
          name "2HG " ,
          iupac-code {
            "2HG " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 10 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 11 ,
          bond-order double } ,
        {
          atom-id-1 5 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 16 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 8 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 17 ,
      descr {
        name "GLN COOH" } ,
      residue-type amino-acid ,
      iupac-code {
        "Q" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD " ,
          iupac-code {
            " CD " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " HXT" ,
          iupac-code {
            " HXT" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 8 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " NE2" ,
          iupac-code {
            " NE2" } ,
          element n ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " OE1" ,
          iupac-code {
            " OE1" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " OXT" ,
          iupac-code {
            " OXT" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "1HE2" ,
          iupac-code {
            "1HE2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "1HG " ,
          iupac-code {
            "1HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 17 ,
          name "2HE2" ,
          iupac-code {
            "2HE2" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 18 ,
          name "2HG " ,
          iupac-code {
            "2HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 10 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 11 ,
          bond-order double } ,
        {
          atom-id-1 5 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 19 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 8 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 18 ,
      descr {
        name "GLN NH3+" } ,
      residue-type amino-acid ,
      iupac-code {
        "Q" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD " ,
          iupac-code {
            " CD " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " NE2" ,
          iupac-code {
            " NE2" } ,
          element n ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " OE1" ,
          iupac-code {
            " OE1" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 11 ,
          name "1H  " ,
          iupac-code {
            "1H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 12 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "1HE2" ,
          iupac-code {
            "1HE2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "1HG " ,
          iupac-code {
            "1HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "2H  " ,
          iupac-code {
            "2H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 16 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 17 ,
          name "2HE2" ,
          iupac-code {
            "2HE2" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 18 ,
          name "2HG " ,
          iupac-code {
            "2HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 19 ,
          name "3H  " ,
          iupac-code {
            "3H  " } ,
          element h ,
          ionizable-proton true } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 9 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 10 ,
          bond-order double } ,
        {
          atom-id-1 5 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 17 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 7 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 19 ,
      descr {
        name "GLU" } ,
      residue-type amino-acid ,
      iupac-code {
        "E" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD " ,
          iupac-code {
            " CD " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " HE1" ,
          iupac-code {
            " HE1" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 9 ,
          name " HE2" ,
          iupac-code {
            " HE2" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 10 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " OE1" ,
          iupac-code {
            " OE1" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " OE2" ,
          iupac-code {
            " OE2" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "1HG " ,
          iupac-code {
            "1HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 17 ,
          name "2HG " ,
          iupac-code {
            "2HG " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 11 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 12 ,
          bond-order partial-double } ,
        {
          atom-id-1 4 ,
          atom-id-2 13 ,
          bond-order partial-double } ,
        {
          atom-id-1 5 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 9 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 10 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 20 ,
      descr {
        name "GLU COOH" } ,
      residue-type amino-acid ,
      iupac-code {
        "E" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD " ,
          iupac-code {
            " CD " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " HE1" ,
          iupac-code {
            " HE1" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 8 ,
          name " HE2" ,
          iupac-code {
            " HE2" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 9 ,
          name " HXT" ,
          iupac-code {
            " HXT" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 10 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " OE1" ,
          iupac-code {
            " OE1" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " OE2" ,
          iupac-code {
            " OE2" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " OXT" ,
          iupac-code {
            " OXT" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name "1HG " ,
          iupac-code {
            "1HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 17 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 18 ,
          name "2HG " ,
          iupac-code {
            "2HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 11 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 12 ,
          bond-order partial-double } ,
        {
          atom-id-1 4 ,
          atom-id-2 13 ,
          bond-order partial-double } ,
        {
          atom-id-1 5 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 14 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 19 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 10 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 21 ,
      descr {
        name "GLU NH3+" } ,
      residue-type amino-acid ,
      iupac-code {
        "E" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD " ,
          iupac-code {
            " CD " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " HE1" ,
          iupac-code {
            " HE1" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 8 ,
          name " HE2" ,
          iupac-code {
            " HE2" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 9 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " OE1" ,
          iupac-code {
            " OE1" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " OE2" ,
          iupac-code {
            " OE2" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "1H  " ,
          iupac-code {
            "1H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 14 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "1HG " ,
          iupac-code {
            "1HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name "2H  " ,
          iupac-code {
            "2H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 17 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 18 ,
          name "2HG " ,
          iupac-code {
            "2HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 19 ,
          name "3H  " ,
          iupac-code {
            "3H  " } ,
          element h ,
          ionizable-proton true } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 10 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 11 ,
          bond-order partial-double } ,
        {
          atom-id-1 4 ,
          atom-id-2 12 ,
          bond-order partial-double } ,
        {
          atom-id-1 5 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 8 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 9 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 22 ,
      descr {
        name "GLY" } ,
      residue-type amino-acid ,
      iupac-code {
        "G" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 6 ,
          name "1HA " ,
          iupac-code {
            "1HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 7 ,
          name "2HA " ,
          iupac-code {
            "2HA " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 5 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 3 ,
          bond-order single } } } ,
    {
      id 23 ,
      descr {
        name "GLY COOH" } ,
      residue-type amino-acid ,
      iupac-code {
        "G" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " HXT" ,
          iupac-code {
            " HXT" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 4 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " OXT" ,
          iupac-code {
            " OXT" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 7 ,
          name "1HA " ,
          iupac-code {
            "1HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name "2HA " ,
          iupac-code {
            "2HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 5 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 9 ,
          bond-order single } } } ,
    {
      id 24 ,
      descr {
        name "GLY NH3+" } ,
      residue-type amino-acid ,
      iupac-code {
        "G" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 5 ,
          name "1H  " ,
          iupac-code {
            "1H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 6 ,
          name "1HA " ,
          iupac-code {
            "1HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 7 ,
          name "2H  " ,
          iupac-code {
            "2H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 8 ,
          name "2HA " ,
          iupac-code {
            "2HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 9 ,
          name "3H  " ,
          iupac-code {
            "3H  " } ,
          element h ,
          ionizable-proton true } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 4 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 9 ,
          bond-order single } } } ,
    {
      id 25 ,
      descr {
        name "HIS" } ,
      residue-type amino-acid ,
      iupac-code {
        "H" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD2" ,
          iupac-code {
            " CD2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CE1" ,
          iupac-code {
            " CE1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " HD1" ,
          iupac-code {
            " HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " HD2" ,
          iupac-code {
            " HD2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " HE1" ,
          iupac-code {
            " HE1" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 12 ,
          name " HE2" ,
          iupac-code {
            " HE2" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 13 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " ND1" ,
          iupac-code {
            " ND1" } ,
          element n ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " NE2" ,
          iupac-code {
            " NE2" } ,
          element n ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 17 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 18 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 16 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 15 ,
          bond-order double } ,
        {
          atom-id-1 6 ,
          atom-id-2 4 ,
          bond-order double } ,
        {
          atom-id-1 6 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 14 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 14 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 12 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 13 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 26 ,
      descr {
        name "HIS COOH" } ,
      residue-type amino-acid ,
      iupac-code {
        "H" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD2" ,
          iupac-code {
            " CD2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CE1" ,
          iupac-code {
            " CE1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " HD1" ,
          iupac-code {
            " HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " HD2" ,
          iupac-code {
            " HD2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " HE1" ,
          iupac-code {
            " HE1" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 11 ,
          name " HE2" ,
          iupac-code {
            " HE2" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 12 ,
          name " HXT" ,
          iupac-code {
            " HXT" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 13 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " ND1" ,
          iupac-code {
            " ND1" } ,
          element n ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " NE2" ,
          iupac-code {
            " NE2" } ,
          element n ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " OXT" ,
          iupac-code {
            " OXT" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 18 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 19 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 20 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 16 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 15 ,
          bond-order double } ,
        {
          atom-id-1 6 ,
          atom-id-2 4 ,
          bond-order double } ,
        {
          atom-id-1 6 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 14 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 14 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 17 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 20 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 13 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 27 ,
      descr {
        name "HIS NH3+" } ,
      residue-type amino-acid ,
      iupac-code {
        "H" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD2" ,
          iupac-code {
            " CD2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CE1" ,
          iupac-code {
            " CE1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " HD1" ,
          iupac-code {
            " HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " HD2" ,
          iupac-code {
            " HD2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " HE1" ,
          iupac-code {
            " HE1" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 11 ,
          name " HE2" ,
          iupac-code {
            " HE2" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 12 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " ND1" ,
          iupac-code {
            " ND1" } ,
          element n ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " NE2" ,
          iupac-code {
            " NE2" } ,
          element n ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 16 ,
          name "1H  " ,
          iupac-code {
            "1H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 17 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 18 ,
          name "2H  " ,
          iupac-code {
            "2H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 19 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 20 ,
          name "3H  " ,
          iupac-code {
            "3H  " } ,
          element h ,
          ionizable-proton true } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 15 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 14 ,
          bond-order double } ,
        {
          atom-id-1 6 ,
          atom-id-2 4 ,
          bond-order double } ,
        {
          atom-id-1 6 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 14 ,
          atom-id-2 11 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 12 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 28 ,
      descr {
        name "ILE" } ,
      residue-type amino-acid ,
      iupac-code {
        "I" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD1" ,
          iupac-code {
            " CD1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CG1" ,
          iupac-code {
            " CG1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " CG2" ,
          iupac-code {
            " CG2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " HB " ,
          iupac-code {
            " HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 12 ,
          name "1HD1" ,
          iupac-code {
            "1HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "1HG1" ,
          iupac-code {
            "1HG1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "1HG2" ,
          iupac-code {
            "1HG2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "2HD1" ,
          iupac-code {
            "2HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name "2HG1" ,
          iupac-code {
            "2HG1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 17 ,
          name "2HG2" ,
          iupac-code {
            "2HG2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 18 ,
          name "3HD1" ,
          iupac-code {
            "3HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 19 ,
          name "3HG2" ,
          iupac-code {
            "3HG2" } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 11 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 7 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 10 ,
          n2 1 ,
          n3 3 ,
          sign positive } ,
        {
          c 3 ,
          n1 2 ,
          n2 5 ,
          n3 6 ,
          sign positive } } } ,
    {
      id 29 ,
      descr {
        name "ILE COOH" } ,
      residue-type amino-acid ,
      iupac-code {
        "I" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD1" ,
          iupac-code {
            " CD1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CG1" ,
          iupac-code {
            " CG1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " CG2" ,
          iupac-code {
            " CG2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " HB " ,
          iupac-code {
            " HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " HXT" ,
          iupac-code {
            " HXT" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 10 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " OXT" ,
          iupac-code {
            " OXT" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "1HD1" ,
          iupac-code {
            "1HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "1HG1" ,
          iupac-code {
            "1HG1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "1HG2" ,
          iupac-code {
            "1HG2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name "2HD1" ,
          iupac-code {
            "2HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 17 ,
          name "2HG1" ,
          iupac-code {
            "2HG1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 18 ,
          name "2HG2" ,
          iupac-code {
            "2HG2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 19 ,
          name "3HD1" ,
          iupac-code {
            "3HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 20 ,
          name "3HG2" ,
          iupac-code {
            "3HG2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 21 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 11 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 21 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 10 ,
          n2 1 ,
          n3 3 ,
          sign positive } ,
        {
          c 3 ,
          n1 2 ,
          n2 5 ,
          n3 6 ,
          sign positive } } } ,
    {
      id 30 ,
      descr {
        name "ILE NH3+" } ,
      residue-type amino-acid ,
      iupac-code {
        "I" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD1" ,
          iupac-code {
            " CD1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CG1" ,
          iupac-code {
            " CG1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " CG2" ,
          iupac-code {
            " CG2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " HB " ,
          iupac-code {
            " HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 11 ,
          name "1H  " ,
          iupac-code {
            "1H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 12 ,
          name "1HD1" ,
          iupac-code {
            "1HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "1HG1" ,
          iupac-code {
            "1HG1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "1HG2" ,
          iupac-code {
            "1HG2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "2H  " ,
          iupac-code {
            "2H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 16 ,
          name "2HD1" ,
          iupac-code {
            "2HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 17 ,
          name "2HG1" ,
          iupac-code {
            "2HG1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 18 ,
          name "2HG2" ,
          iupac-code {
            "2HG2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 19 ,
          name "3H  " ,
          iupac-code {
            "3H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 20 ,
          name "3HD1" ,
          iupac-code {
            "3HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 21 ,
          name "3HG2" ,
          iupac-code {
            "3HG2" } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 10 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 19 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 9 ,
          n2 1 ,
          n3 3 ,
          sign positive } ,
        {
          c 3 ,
          n1 2 ,
          n2 5 ,
          n3 6 ,
          sign positive } } } ,
    {
      id 31 ,
      descr {
        name "LEU" } ,
      residue-type amino-acid ,
      iupac-code {
        "L" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD1" ,
          iupac-code {
            " CD1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CD2" ,
          iupac-code {
            " CD2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " HG " ,
          iupac-code {
            " HG " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 10 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 12 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "1HD1" ,
          iupac-code {
            "1HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "1HD2" ,
          iupac-code {
            "1HD2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name "2HD1" ,
          iupac-code {
            "2HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 17 ,
          name "2HD2" ,
          iupac-code {
            "2HD2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 18 ,
          name "3HD1" ,
          iupac-code {
            "3HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 19 ,
          name "3HD2" ,
          iupac-code {
            "3HD2" } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 11 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 7 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 10 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 32 ,
      descr {
        name "LEU COOH" } ,
      residue-type amino-acid ,
      iupac-code {
        "L" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD1" ,
          iupac-code {
            " CD1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CD2" ,
          iupac-code {
            " CD2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " HG " ,
          iupac-code {
            " HG " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 9 ,
          name " HXT" ,
          iupac-code {
            " HXT" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 10 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " OXT" ,
          iupac-code {
            " OXT" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "1HD1" ,
          iupac-code {
            "1HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "1HD2" ,
          iupac-code {
            "1HD2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 17 ,
          name "2HD1" ,
          iupac-code {
            "2HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 18 ,
          name "2HD2" ,
          iupac-code {
            "2HD2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 19 ,
          name "3HD1" ,
          iupac-code {
            "3HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 20 ,
          name "3HD2" ,
          iupac-code {
            "3HD2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 21 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 11 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 21 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 10 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 33 ,
      descr {
        name "LEU NH3+" } ,
      residue-type amino-acid ,
      iupac-code {
        "L" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD1" ,
          iupac-code {
            " CD1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CD2" ,
          iupac-code {
            " CD2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " HG " ,
          iupac-code {
            " HG " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 9 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 11 ,
          name "1H  " ,
          iupac-code {
            "1H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 12 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "1HD1" ,
          iupac-code {
            "1HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "1HD2" ,
          iupac-code {
            "1HD2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "2H  " ,
          iupac-code {
            "2H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 16 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 17 ,
          name "2HD1" ,
          iupac-code {
            "2HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 18 ,
          name "2HD2" ,
          iupac-code {
            "2HD2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 19 ,
          name "3H  " ,
          iupac-code {
            "3H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 20 ,
          name "3HD1" ,
          iupac-code {
            "3HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 21 ,
          name "3HD2" ,
          iupac-code {
            "3HD2" } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 10 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 19 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 9 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 34 ,
      descr {
        name "LYS" } ,
      residue-type amino-acid ,
      iupac-code {
        "K" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD " ,
          iupac-code {
            " CD " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CE " ,
          iupac-code {
            " CE " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " NZ " ,
          iupac-code {
            " NZ " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 12 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "1HD " ,
          iupac-code {
            "1HD " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "1HE " ,
          iupac-code {
            "1HE " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "1HG " ,
          iupac-code {
            "1HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name "1HZ " ,
          iupac-code {
            "1HZ " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 17 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 18 ,
          name "2HD " ,
          iupac-code {
            "2HD " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 19 ,
          name "2HE " ,
          iupac-code {
            "2HE " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 20 ,
          name "2HG " ,
          iupac-code {
            "2HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 21 ,
          name "2HZ " ,
          iupac-code {
            "2HZ " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 22 ,
          name "3HZ " ,
          iupac-code {
            "3HZ " } ,
          element h ,
          ionizable-proton true } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 11 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 22 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 9 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 35 ,
      descr {
        name "LYS COOH" } ,
      residue-type amino-acid ,
      iupac-code {
        "K" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD " ,
          iupac-code {
            " CD " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CE " ,
          iupac-code {
            " CE " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " HXT" ,
          iupac-code {
            " HXT" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 9 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " NZ " ,
          iupac-code {
            " NZ " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " OXT" ,
          iupac-code {
            " OXT" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "1HD " ,
          iupac-code {
            "1HD " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "1HE " ,
          iupac-code {
            "1HE " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name "1HG " ,
          iupac-code {
            "1HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 17 ,
          name "1HZ " ,
          iupac-code {
            "1HZ " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 18 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 19 ,
          name "2HD " ,
          iupac-code {
            "2HD " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 20 ,
          name "2HE " ,
          iupac-code {
            "2HE " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 21 ,
          name "2HG " ,
          iupac-code {
            "2HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 22 ,
          name "2HZ " ,
          iupac-code {
            "2HZ " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 23 ,
          name "3HZ " ,
          iupac-code {
            "3HZ " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 24 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 11 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 24 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 9 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 36 ,
      descr {
        name "LYS NH3+" } ,
      residue-type amino-acid ,
      iupac-code {
        "K" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD " ,
          iupac-code {
            " CD " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CE " ,
          iupac-code {
            " CE " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " NZ " ,
          iupac-code {
            " NZ " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 11 ,
          name "1H  " ,
          iupac-code {
            "1H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 12 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "1HD " ,
          iupac-code {
            "1HD " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "1HE " ,
          iupac-code {
            "1HE " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "1HG " ,
          iupac-code {
            "1HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name "1HZ " ,
          iupac-code {
            "1HZ " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 17 ,
          name "2H  " ,
          iupac-code {
            "2H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 18 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 19 ,
          name "2HD " ,
          iupac-code {
            "2HD " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 20 ,
          name "2HE " ,
          iupac-code {
            "2HE " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 21 ,
          name "2HG " ,
          iupac-code {
            "2HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 22 ,
          name "2HZ " ,
          iupac-code {
            "2HZ " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 23 ,
          name "3H  " ,
          iupac-code {
            "3H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 24 ,
          name "3HZ " ,
          iupac-code {
            "3HZ " } ,
          element h ,
          ionizable-proton true } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 10 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 24 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 8 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 37 ,
      descr {
        name "MET" } ,
      residue-type amino-acid ,
      iupac-code {
        "M" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CE " ,
          iupac-code {
            " CE " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " SD " ,
          iupac-code {
            " SD " } ,
          element s ,
          ionizable-proton false } ,
        {
          id 11 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 12 ,
          name "1HE " ,
          iupac-code {
            "1HE " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "1HG " ,
          iupac-code {
            "1HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "2HE " ,
          iupac-code {
            "2HE " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name "2HG " ,
          iupac-code {
            "2HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 17 ,
          name "3HE " ,
          iupac-code {
            "3HE " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 9 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 4 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 8 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 38 ,
      descr {
        name "MET COOH" } ,
      residue-type amino-acid ,
      iupac-code {
        "M" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CE " ,
          iupac-code {
            " CE " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " HXT" ,
          iupac-code {
            " HXT" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 8 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " OXT" ,
          iupac-code {
            " OXT" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " SD " ,
          iupac-code {
            " SD " } ,
          element s ,
          ionizable-proton false } ,
        {
          id 12 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "1HE " ,
          iupac-code {
            "1HE " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "1HG " ,
          iupac-code {
            "1HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name "2HE " ,
          iupac-code {
            "2HE " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 17 ,
          name "2HG " ,
          iupac-code {
            "2HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 18 ,
          name "3HE " ,
          iupac-code {
            "3HE " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 9 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 19 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 8 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 39 ,
      descr {
        name "MET NH3+" } ,
      residue-type amino-acid ,
      iupac-code {
        "M" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CE " ,
          iupac-code {
            " CE " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " SD " ,
          iupac-code {
            " SD " } ,
          element s ,
          ionizable-proton false } ,
        {
          id 10 ,
          name "1H  " ,
          iupac-code {
            "1H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 11 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 12 ,
          name "1HE " ,
          iupac-code {
            "1HE " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "1HG " ,
          iupac-code {
            "1HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "2H  " ,
          iupac-code {
            "2H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 15 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name "2HE " ,
          iupac-code {
            "2HE " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 17 ,
          name "2HG " ,
          iupac-code {
            "2HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 18 ,
          name "3H  " ,
          iupac-code {
            "3H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 19 ,
          name "3HE " ,
          iupac-code {
            "3HE " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 8 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 4 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 7 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 40 ,
      descr {
        name "PHE" } ,
      residue-type amino-acid ,
      iupac-code {
        "F" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD1" ,
          iupac-code {
            " CD1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CD2" ,
          iupac-code {
            " CD2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " CE1" ,
          iupac-code {
            " CE1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " CE2" ,
          iupac-code {
            " CE2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " CZ " ,
          iupac-code {
            " CZ " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " HD1" ,
          iupac-code {
            " HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " HD2" ,
          iupac-code {
            " HD2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " HE1" ,
          iupac-code {
            " HE1" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 15 ,
          name " HE2" ,
          iupac-code {
            " HE2" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 16 ,
          name " HZ " ,
          iupac-code {
            " HZ " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 19 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 20 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 18 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 6 ,
          bond-order partial-double } ,
        {
          atom-id-1 4 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 7 ,
          bond-order partial-double } ,
        {
          atom-id-1 5 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 9 ,
          bond-order partial-double } ,
        {
          atom-id-1 6 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 9 ,
          bond-order partial-double } ,
        {
          atom-id-1 7 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 4 ,
          bond-order partial-double } ,
        {
          atom-id-1 8 ,
          atom-id-2 5 ,
          bond-order partial-double } ,
        {
          atom-id-1 9 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 17 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 17 ,
          atom-id-2 10 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 17 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 41 ,
      descr {
        name "PHE COOH" } ,
      residue-type amino-acid ,
      iupac-code {
        "F" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD1" ,
          iupac-code {
            " CD1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CD2" ,
          iupac-code {
            " CD2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " CE1" ,
          iupac-code {
            " CE1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " CE2" ,
          iupac-code {
            " CE2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " CZ " ,
          iupac-code {
            " CZ " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " HD1" ,
          iupac-code {
            " HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " HD2" ,
          iupac-code {
            " HD2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " HE1" ,
          iupac-code {
            " HE1" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 14 ,
          name " HE2" ,
          iupac-code {
            " HE2" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 15 ,
          name " HXT" ,
          iupac-code {
            " HXT" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 16 ,
          name " HZ " ,
          iupac-code {
            " HZ " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " OXT" ,
          iupac-code {
            " OXT" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 20 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 21 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 22 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 18 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 6 ,
          bond-order partial-double } ,
        {
          atom-id-1 4 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 7 ,
          bond-order partial-double } ,
        {
          atom-id-1 5 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 9 ,
          bond-order partial-double } ,
        {
          atom-id-1 6 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 9 ,
          bond-order partial-double } ,
        {
          atom-id-1 7 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 4 ,
          bond-order partial-double } ,
        {
          atom-id-1 8 ,
          atom-id-2 5 ,
          bond-order partial-double } ,
        {
          atom-id-1 9 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 17 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 17 ,
          atom-id-2 22 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 17 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 42 ,
      descr {
        name "PHE NH3+" } ,
      residue-type amino-acid ,
      iupac-code {
        "F" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD1" ,
          iupac-code {
            " CD1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CD2" ,
          iupac-code {
            " CD2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " CE1" ,
          iupac-code {
            " CE1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " CE2" ,
          iupac-code {
            " CE2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " CZ " ,
          iupac-code {
            " CZ " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " HD1" ,
          iupac-code {
            " HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " HD2" ,
          iupac-code {
            " HD2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " HE1" ,
          iupac-code {
            " HE1" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 14 ,
          name " HE2" ,
          iupac-code {
            " HE2" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 15 ,
          name " HZ " ,
          iupac-code {
            " HZ " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 18 ,
          name "1H  " ,
          iupac-code {
            "1H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 19 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 20 ,
          name "2H  " ,
          iupac-code {
            "2H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 21 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 22 ,
          name "3H  " ,
          iupac-code {
            "3H  " } ,
          element h ,
          ionizable-proton true } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 17 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 6 ,
          bond-order partial-double } ,
        {
          atom-id-1 4 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 7 ,
          bond-order partial-double } ,
        {
          atom-id-1 5 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 9 ,
          bond-order partial-double } ,
        {
          atom-id-1 6 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 9 ,
          bond-order partial-double } ,
        {
          atom-id-1 7 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 4 ,
          bond-order partial-double } ,
        {
          atom-id-1 8 ,
          atom-id-2 5 ,
          bond-order partial-double } ,
        {
          atom-id-1 9 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 16 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 16 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 16 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 16 ,
          atom-id-2 22 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 16 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 43 ,
      descr {
        name "PRO" } ,
      residue-type amino-acid ,
      iupac-code {
        "P" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD " ,
          iupac-code {
            " CD " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 9 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 10 ,
          name "1HD " ,
          iupac-code {
            "1HD " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 11 ,
          name "1HG " ,
          iupac-code {
            "1HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 12 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "2HD " ,
          iupac-code {
            "2HD " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "2HG " ,
          iupac-code {
            "2HG " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 8 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 4 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 7 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 44 ,
      descr {
        name "PRO COOH" } ,
      residue-type amino-acid ,
      iupac-code {
        "P" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD " ,
          iupac-code {
            " CD " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " HXT" ,
          iupac-code {
            " HXT" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 8 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " OXT" ,
          iupac-code {
            " OXT" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 11 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 12 ,
          name "1HD " ,
          iupac-code {
            "1HD " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "1HG " ,
          iupac-code {
            "1HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "2HD " ,
          iupac-code {
            "2HD " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name "2HG " ,
          iupac-code {
            "2HG " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 9 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 7 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 8 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 45 ,
      descr {
        name "PRO NH3+" } ,
      residue-type amino-acid ,
      iupac-code {
        "P" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD " ,
          iupac-code {
            " CD " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 9 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 10 ,
          name "1HD " ,
          iupac-code {
            "1HD " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 11 ,
          name "1HG " ,
          iupac-code {
            "1HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 12 ,
          name "2H  " ,
          iupac-code {
            "2H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 13 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "2HD " ,
          iupac-code {
            "2HD " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "2HG " ,
          iupac-code {
            "2HG " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name "3H  " ,
          iupac-code {
            "3H  " } ,
          element h ,
          ionizable-proton true } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 8 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 16 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 7 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 46 ,
      descr {
        name "SER" } ,
      residue-type amino-acid ,
      iupac-code {
        "S" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " HG " ,
          iupac-code {
            " HG " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 7 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " OG " ,
          iupac-code {
            " OG " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 11 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 8 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 6 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 7 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 47 ,
      descr {
        name "SER COOH" } ,
      residue-type amino-acid ,
      iupac-code {
        "S" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " HG " ,
          iupac-code {
            " HG " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 6 ,
          name " HXT" ,
          iupac-code {
            " HXT" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 7 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " OG " ,
          iupac-code {
            " OG " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " OXT" ,
          iupac-code {
            " OXT" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 11 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 12 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 8 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 13 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 7 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 48 ,
      descr {
        name "SER NH3+" } ,
      residue-type amino-acid ,
      iupac-code {
        "S" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " HG " ,
          iupac-code {
            " HG " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 6 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " OG " ,
          iupac-code {
            " OG " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 9 ,
          name "1H  " ,
          iupac-code {
            "1H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 10 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 11 ,
          name "2H  " ,
          iupac-code {
            "2H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 12 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "3H  " ,
          iupac-code {
            "3H  " } ,
          element h ,
          ionizable-proton true } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 7 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 5 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 6 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 49 ,
      descr {
        name "THR" } ,
      residue-type amino-acid ,
      iupac-code {
        "T" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CG2" ,
          iupac-code {
            " CG2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " HB " ,
          iupac-code {
            " HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " HG1" ,
          iupac-code {
            " HG1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " OG1" ,
          iupac-code {
            " OG1" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 12 ,
          name "1HG2" ,
          iupac-code {
            "1HG2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "2HG2" ,
          iupac-code {
            "2HG2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "3HG2" ,
          iupac-code {
            "3HG2" } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 10 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 8 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 9 ,
          n2 1 ,
          n3 3 ,
          sign positive } ,
        {
          c 3 ,
          n1 2 ,
          n2 11 ,
          n3 4 ,
          sign positive } } } ,
    {
      id 50 ,
      descr {
        name "THR COOH" } ,
      residue-type amino-acid ,
      iupac-code {
        "T" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CG2" ,
          iupac-code {
            " CG2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " HB " ,
          iupac-code {
            " HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " HG1" ,
          iupac-code {
            " HG1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " HXT" ,
          iupac-code {
            " HXT" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 9 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " OG1" ,
          iupac-code {
            " OG1" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " OXT" ,
          iupac-code {
            " OXT" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "1HG2" ,
          iupac-code {
            "1HG2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "2HG2" ,
          iupac-code {
            "2HG2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "3HG2" ,
          iupac-code {
            "3HG2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 10 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 16 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 9 ,
          n2 1 ,
          n3 3 ,
          sign positive } ,
        {
          c 3 ,
          n1 2 ,
          n2 11 ,
          n3 4 ,
          sign positive } } } ,
    {
      id 51 ,
      descr {
        name "THR NH3+" } ,
      residue-type amino-acid ,
      iupac-code {
        "T" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CG2" ,
          iupac-code {
            " CG2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " HB " ,
          iupac-code {
            " HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " HG1" ,
          iupac-code {
            " HG1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " OG1" ,
          iupac-code {
            " OG1" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 11 ,
          name "1H  " ,
          iupac-code {
            "1H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 12 ,
          name "1HG2" ,
          iupac-code {
            "1HG2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "2H  " ,
          iupac-code {
            "2H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 14 ,
          name "2HG2" ,
          iupac-code {
            "2HG2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "3H  " ,
          iupac-code {
            "3H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 16 ,
          name "3HG2" ,
          iupac-code {
            "3HG2" } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 9 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 7 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 8 ,
          n2 1 ,
          n3 3 ,
          sign positive } ,
        {
          c 3 ,
          n1 2 ,
          n2 10 ,
          n3 4 ,
          sign positive } } } ,
    {
      id 52 ,
      descr {
        name "TRP" } ,
      residue-type amino-acid ,
      iupac-code {
        "W" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD1" ,
          iupac-code {
            " CD1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CD2" ,
          iupac-code {
            " CD2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " CE2" ,
          iupac-code {
            " CE2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " CE3" ,
          iupac-code {
            " CE3" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " CH2" ,
          iupac-code {
            " CH2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " CZ2" ,
          iupac-code {
            " CZ2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " CZ3" ,
          iupac-code {
            " CZ3" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " HD1" ,
          iupac-code {
            " HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " HE1" ,
          iupac-code {
            " HE1" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 16 ,
          name " HE3" ,
          iupac-code {
            " HE3" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " HH2" ,
          iupac-code {
            " HH2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " HZ2" ,
          iupac-code {
            " HZ2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " HZ3" ,
          iupac-code {
            " HZ3" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 20 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 21 ,
          name " NE1" ,
          iupac-code {
            " NE1" } ,
          element n ,
          ionizable-proton false } ,
        {
          id 22 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 23 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 22 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 6 ,
          bond-order partial-double } ,
        {
          atom-id-1 5 ,
          atom-id-2 7 ,
          bond-order partial-double } ,
        {
          atom-id-1 6 ,
          atom-id-2 10 ,
          bond-order partial-double } ,
        {
          atom-id-1 7 ,
          atom-id-2 11 ,
          bond-order partial-double } ,
        {
          atom-id-1 7 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 4 ,
          bond-order double } ,
        {
          atom-id-1 8 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 9 ,
          bond-order partial-double } ,
        {
          atom-id-1 10 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 9 ,
          bond-order partial-double } ,
        {
          atom-id-1 11 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 20 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 20 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 21 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 21 ,
          atom-id-2 15 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 20 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 53 ,
      descr {
        name "TRP COOH" } ,
      residue-type amino-acid ,
      iupac-code {
        "W" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD1" ,
          iupac-code {
            " CD1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CD2" ,
          iupac-code {
            " CD2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " CE2" ,
          iupac-code {
            " CE2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " CE3" ,
          iupac-code {
            " CE3" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " CH2" ,
          iupac-code {
            " CH2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " CZ2" ,
          iupac-code {
            " CZ2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " CZ3" ,
          iupac-code {
            " CZ3" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " HD1" ,
          iupac-code {
            " HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " HE1" ,
          iupac-code {
            " HE1" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 15 ,
          name " HE3" ,
          iupac-code {
            " HE3" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " HH2" ,
          iupac-code {
            " HH2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " HXT" ,
          iupac-code {
            " HXT" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 18 ,
          name " HZ2" ,
          iupac-code {
            " HZ2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " HZ3" ,
          iupac-code {
            " HZ3" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 20 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 21 ,
          name " NE1" ,
          iupac-code {
            " NE1" } ,
          element n ,
          ionizable-proton false } ,
        {
          id 22 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 23 ,
          name " OXT" ,
          iupac-code {
            " OXT" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 24 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 25 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 26 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 22 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 25 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 6 ,
          bond-order partial-double } ,
        {
          atom-id-1 5 ,
          atom-id-2 7 ,
          bond-order partial-double } ,
        {
          atom-id-1 6 ,
          atom-id-2 10 ,
          bond-order partial-double } ,
        {
          atom-id-1 7 ,
          atom-id-2 11 ,
          bond-order partial-double } ,
        {
          atom-id-1 7 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 4 ,
          bond-order double } ,
        {
          atom-id-1 8 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 9 ,
          bond-order partial-double } ,
        {
          atom-id-1 10 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 9 ,
          bond-order partial-double } ,
        {
          atom-id-1 11 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 20 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 21 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 21 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 23 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 20 ,
          atom-id-2 26 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 20 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 54 ,
      descr {
        name "TRP NH3+" } ,
      residue-type amino-acid ,
      iupac-code {
        "W" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD1" ,
          iupac-code {
            " CD1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CD2" ,
          iupac-code {
            " CD2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " CE2" ,
          iupac-code {
            " CE2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " CE3" ,
          iupac-code {
            " CE3" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " CH2" ,
          iupac-code {
            " CH2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " CZ2" ,
          iupac-code {
            " CZ2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " CZ3" ,
          iupac-code {
            " CZ3" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " HD1" ,
          iupac-code {
            " HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " HE1" ,
          iupac-code {
            " HE1" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 15 ,
          name " HE3" ,
          iupac-code {
            " HE3" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " HH2" ,
          iupac-code {
            " HH2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " HZ2" ,
          iupac-code {
            " HZ2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " HZ3" ,
          iupac-code {
            " HZ3" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 20 ,
          name " NE1" ,
          iupac-code {
            " NE1" } ,
          element n ,
          ionizable-proton false } ,
        {
          id 21 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 22 ,
          name "1H  " ,
          iupac-code {
            "1H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 23 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name "2H  " ,
          iupac-code {
            "2H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 25 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 26 ,
          name "3H  " ,
          iupac-code {
            "3H  " } ,
          element h ,
          ionizable-proton true } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 21 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 25 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 6 ,
          bond-order partial-double } ,
        {
          atom-id-1 5 ,
          atom-id-2 7 ,
          bond-order partial-double } ,
        {
          atom-id-1 6 ,
          atom-id-2 10 ,
          bond-order partial-double } ,
        {
          atom-id-1 7 ,
          atom-id-2 11 ,
          bond-order partial-double } ,
        {
          atom-id-1 7 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 4 ,
          bond-order double } ,
        {
          atom-id-1 8 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 9 ,
          bond-order partial-double } ,
        {
          atom-id-1 10 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 9 ,
          bond-order partial-double } ,
        {
          atom-id-1 11 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 26 ,
          bond-order single } ,
        {
          atom-id-1 20 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 20 ,
          atom-id-2 14 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 19 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 55 ,
      descr {
        name "TYR" } ,
      residue-type amino-acid ,
      iupac-code {
        "Y" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD1" ,
          iupac-code {
            " CD1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CD2" ,
          iupac-code {
            " CD2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " CE1" ,
          iupac-code {
            " CE1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " CE2" ,
          iupac-code {
            " CE2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " CZ " ,
          iupac-code {
            " CZ " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " HD1" ,
          iupac-code {
            " HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " HD2" ,
          iupac-code {
            " HD2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " HE1" ,
          iupac-code {
            " HE1" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 15 ,
          name " HE2" ,
          iupac-code {
            " HE2" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 16 ,
          name " HH " ,
          iupac-code {
            " HH " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " OH " ,
          iupac-code {
            " OH " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 20 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 21 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 18 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 6 ,
          bond-order partial-double } ,
        {
          atom-id-1 4 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 7 ,
          bond-order partial-double } ,
        {
          atom-id-1 5 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 9 ,
          bond-order partial-double } ,
        {
          atom-id-1 6 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 9 ,
          bond-order partial-double } ,
        {
          atom-id-1 7 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 4 ,
          bond-order partial-double } ,
        {
          atom-id-1 8 ,
          atom-id-2 5 ,
          bond-order partial-double } ,
        {
          atom-id-1 9 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 17 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 17 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 16 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 17 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 56 ,
      descr {
        name "TYR COOH" } ,
      residue-type amino-acid ,
      iupac-code {
        "Y" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD1" ,
          iupac-code {
            " CD1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CD2" ,
          iupac-code {
            " CD2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " CE1" ,
          iupac-code {
            " CE1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " CE2" ,
          iupac-code {
            " CE2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " CZ " ,
          iupac-code {
            " CZ " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " HD1" ,
          iupac-code {
            " HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " HD2" ,
          iupac-code {
            " HD2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " HE1" ,
          iupac-code {
            " HE1" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 14 ,
          name " HE2" ,
          iupac-code {
            " HE2" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 15 ,
          name " HH " ,
          iupac-code {
            " HH " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " HXT" ,
          iupac-code {
            " HXT" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 17 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " OH " ,
          iupac-code {
            " OH " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 20 ,
          name " OXT" ,
          iupac-code {
            " OXT" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 21 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 22 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 23 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 18 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 6 ,
          bond-order partial-double } ,
        {
          atom-id-1 4 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 7 ,
          bond-order partial-double } ,
        {
          atom-id-1 5 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 9 ,
          bond-order partial-double } ,
        {
          atom-id-1 6 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 9 ,
          bond-order partial-double } ,
        {
          atom-id-1 7 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 4 ,
          bond-order partial-double } ,
        {
          atom-id-1 8 ,
          atom-id-2 5 ,
          bond-order partial-double } ,
        {
          atom-id-1 9 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 17 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 20 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 17 ,
          atom-id-2 23 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 17 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 57 ,
      descr {
        name "TYR NH3+" } ,
      residue-type amino-acid ,
      iupac-code {
        "Y" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CD1" ,
          iupac-code {
            " CD1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CD2" ,
          iupac-code {
            " CD2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " CE1" ,
          iupac-code {
            " CE1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " CE2" ,
          iupac-code {
            " CE2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " CG " ,
          iupac-code {
            " CG " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " CZ " ,
          iupac-code {
            " CZ " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " HD1" ,
          iupac-code {
            " HD1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " HD2" ,
          iupac-code {
            " HD2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " HE1" ,
          iupac-code {
            " HE1" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 14 ,
          name " HE2" ,
          iupac-code {
            " HE2" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 15 ,
          name " HH " ,
          iupac-code {
            " HH " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " OH " ,
          iupac-code {
            " OH " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 19 ,
          name "1H  " ,
          iupac-code {
            "1H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 20 ,
          name "1HB " ,
          iupac-code {
            "1HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 21 ,
          name "2H  " ,
          iupac-code {
            "2H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 22 ,
          name "2HB " ,
          iupac-code {
            "2HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 23 ,
          name "3H  " ,
          iupac-code {
            "3H  " } ,
          element h ,
          ionizable-proton true } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 17 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 6 ,
          bond-order partial-double } ,
        {
          atom-id-1 4 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 7 ,
          bond-order partial-double } ,
        {
          atom-id-1 5 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 9 ,
          bond-order partial-double } ,
        {
          atom-id-1 6 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 9 ,
          bond-order partial-double } ,
        {
          atom-id-1 7 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 4 ,
          bond-order partial-double } ,
        {
          atom-id-1 8 ,
          atom-id-2 5 ,
          bond-order partial-double } ,
        {
          atom-id-1 9 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 16 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 18 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 21 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 23 ,
          atom-id-2 16 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 16 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 58 ,
      descr {
        name "VAL" } ,
      residue-type amino-acid ,
      iupac-code {
        "V" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CG1" ,
          iupac-code {
            " CG1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CG2" ,
          iupac-code {
            " CG2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " HB " ,
          iupac-code {
            " HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 11 ,
          name "1HG1" ,
          iupac-code {
            "1HG1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 12 ,
          name "1HG2" ,
          iupac-code {
            "1HG2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "2HG1" ,
          iupac-code {
            "2HG1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "2HG2" ,
          iupac-code {
            "2HG2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "3HG1" ,
          iupac-code {
            "3HG1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name "3HG2" ,
          iupac-code {
            "3HG2" } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 10 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 6 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 9 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 59 ,
      descr {
        name "VAL COOH" } ,
      residue-type amino-acid ,
      iupac-code {
        "V" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CG1" ,
          iupac-code {
            " CG1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CG2" ,
          iupac-code {
            " CG2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " HB " ,
          iupac-code {
            " HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " HXT" ,
          iupac-code {
            " HXT" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 9 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " OXT" ,
          iupac-code {
            " OXT" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 12 ,
          name "1HG1" ,
          iupac-code {
            "1HG1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "1HG2" ,
          iupac-code {
            "1HG2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 14 ,
          name "2HG1" ,
          iupac-code {
            "2HG1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "2HG2" ,
          iupac-code {
            "2HG2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name "3HG1" ,
          iupac-code {
            "3HG1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 17 ,
          name "3HG2" ,
          iupac-code {
            "3HG2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " H  " ,
          iupac-code {
            " H  " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 10 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 18 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 9 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 60 ,
      descr {
        name "VAL NH3+" } ,
      residue-type amino-acid ,
      iupac-code {
        "V" } ,
      atoms {
        {
          id 1 ,
          name " C  " ,
          iupac-code {
            " C  " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " CA " ,
          iupac-code {
            " CA " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " CB " ,
          iupac-code {
            " CB " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " CG1" ,
          iupac-code {
            " CG1" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " CG2" ,
          iupac-code {
            " CG2" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " HA " ,
          iupac-code {
            " HA " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " HB " ,
          iupac-code {
            " HB " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " N  " ,
          iupac-code {
            " N  " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " O  " ,
          iupac-code {
            " O  " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name "1H  " ,
          iupac-code {
            "1H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 11 ,
          name "1HG1" ,
          iupac-code {
            "1HG1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 12 ,
          name "1HG2" ,
          iupac-code {
            "1HG2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 13 ,
          name "2H  " ,
          iupac-code {
            "2H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 14 ,
          name "2HG1" ,
          iupac-code {
            "2HG1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 15 ,
          name "2HG2" ,
          iupac-code {
            "2HG2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 16 ,
          name "3H  " ,
          iupac-code {
            "3H  " } ,
          element h ,
          ionizable-proton true } ,
        {
          id 17 ,
          name "3HG1" ,
          iupac-code {
            "3HG1" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 18 ,
          name "3HG2" ,
          iupac-code {
            "3HG2" } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 9 ,
          bond-order partial-double } ,
        {
          atom-id-1 2 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 16 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 2 ,
          n1 8 ,
          n2 1 ,
          n3 3 ,
          sign positive } } } ,
    {
      id 61 ,
      descr {
        name "  A DNA" } ,
      residue-type deoxyribonucleotide ,
      iupac-code {
        "A" } ,
      atoms {
        {
          id 1 ,
          name " P  " ,
          iupac-code {
            " P  " } ,
          element p ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " O1P" ,
          iupac-code {
            " O1P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " O2P" ,
          iupac-code {
            " O2P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " O5*" ,
          iupac-code {
            " O5*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " C5*" ,
          iupac-code {
            " C5*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " C4*" ,
          iupac-code {
            " C4*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " O4*" ,
          iupac-code {
            " O4*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " C3*" ,
          iupac-code {
            " C3*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " O3*" ,
          iupac-code {
            " O3*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " C2*" ,
          iupac-code {
            " C2*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " C1*" ,
          iupac-code {
            " C1*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " N9 " ,
          iupac-code {
            " N9 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " C8 " ,
          iupac-code {
            " C8 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " N7 " ,
          iupac-code {
            " N7 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " C5 " ,
          iupac-code {
            " C5 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " C6 " ,
          iupac-code {
            " C6 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " N6 " ,
          iupac-code {
            " N6 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " N1 " ,
          iupac-code {
            " N1 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " C2 " ,
          iupac-code {
            " C2 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 20 ,
          name " N3 " ,
          iupac-code {
            " N3 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 21 ,
          name " C4 " ,
          iupac-code {
            " C4 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 22 ,
          name "1H5*" ,
          iupac-code {
            "1H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 23 ,
          name "2H5*" ,
          iupac-code {
            "2H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name " H4*" ,
          iupac-code {
            " H4*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 25 ,
          name " H3*" ,
          iupac-code {
            " H3*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 26 ,
          name "1H2*" ,
          iupac-code {
            "1H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 27 ,
          name "2H2*" ,
          iupac-code {
            "2H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 28 ,
          name " H1*" ,
          iupac-code {
            " H1*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 29 ,
          name " H8 " ,
          iupac-code {
            " H8 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 30 ,
          name "1HN6" ,
          iupac-code {
            "1HN6" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 31 ,
          name "2HN6" ,
          iupac-code {
            "2HN6" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 32 ,
          name " H2 " ,
          iupac-code {
            " H2 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 33 ,
          name " H1P" ,
          iupac-code {
            " H1P" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 34 ,
          name " H2P" ,
          iupac-code {
            " H2P" } ,
          element h ,
          ionizable-proton true } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 2 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 3 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 25 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 26 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 27 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 28 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 14 ,
          bond-order double } ,
        {
          atom-id-1 13 ,
          atom-id-2 29 ,
          bond-order single } ,
        {
          atom-id-1 14 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 21 ,
          bond-order double } ,
        {
          atom-id-1 16 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 16 ,
          atom-id-2 18 ,
          bond-order double } ,
        {
          atom-id-1 17 ,
          atom-id-2 30 ,
          bond-order single } ,
        {
          atom-id-1 17 ,
          atom-id-2 31 ,
          bond-order single } ,
        {
          atom-id-1 18 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 20 ,
          bond-order double } ,
        {
          atom-id-1 19 ,
          atom-id-2 32 ,
          bond-order single } ,
        {
          atom-id-1 20 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 33 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 34 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 8 ,
          n1 6 ,
          n2 10 ,
          n3 9 ,
          sign positive } ,
        {
          c 6 ,
          n1 5 ,
          n2 8 ,
          n3 7 ,
          sign positive } ,
        {
          c 11 ,
          n1 7 ,
          n2 10 ,
          n3 12 ,
          sign positive } } } ,
    {
      id 62 ,
      descr {
        name "  A DNA 3'OH" } ,
      residue-type deoxyribonucleotide ,
      iupac-code {
        "A" } ,
      atoms {
        {
          id 1 ,
          name " P  " ,
          iupac-code {
            " P  " } ,
          element p ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " O1P" ,
          iupac-code {
            " O1P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " O2P" ,
          iupac-code {
            " O2P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " O5*" ,
          iupac-code {
            " O5*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " C5*" ,
          iupac-code {
            " C5*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " C4*" ,
          iupac-code {
            " C4*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " O4*" ,
          iupac-code {
            " O4*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " C3*" ,
          iupac-code {
            " C3*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " O3*" ,
          iupac-code {
            " O3*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " C2*" ,
          iupac-code {
            " C2*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " C1*" ,
          iupac-code {
            " C1*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " N9 " ,
          iupac-code {
            " N9 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " C8 " ,
          iupac-code {
            " C8 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " N7 " ,
          iupac-code {
            " N7 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " C5 " ,
          iupac-code {
            " C5 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " C6 " ,
          iupac-code {
            " C6 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " N6 " ,
          iupac-code {
            " N6 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " N1 " ,
          iupac-code {
            " N1 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " C2 " ,
          iupac-code {
            " C2 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 20 ,
          name " N3 " ,
          iupac-code {
            " N3 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 21 ,
          name " C4 " ,
          iupac-code {
            " C4 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 22 ,
          name "1H5*" ,
          iupac-code {
            "1H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 23 ,
          name "2H5*" ,
          iupac-code {
            "2H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name " H4*" ,
          iupac-code {
            " H4*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 25 ,
          name " H3*" ,
          iupac-code {
            " H3*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 26 ,
          name "1H2*" ,
          iupac-code {
            "1H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 27 ,
          name "2H2*" ,
          iupac-code {
            "2H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 28 ,
          name " H1*" ,
          iupac-code {
            " H1*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 29 ,
          name " H8 " ,
          iupac-code {
            " H8 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 30 ,
          name "1HN6" ,
          iupac-code {
            "1HN6" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 31 ,
          name "2HN6" ,
          iupac-code {
            "2HN6" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 32 ,
          name " H2 " ,
          iupac-code {
            " H2 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 33 ,
          name " H3T" ,
          iupac-code {
            " H3T" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 34 ,
          name " H1P" ,
          iupac-code {
            " H1P" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 35 ,
          name " H2P" ,
          iupac-code {
            " H2P" } ,
          element h ,
          ionizable-proton true } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 2 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 3 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 25 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 26 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 27 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 28 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 14 ,
          bond-order double } ,
        {
          atom-id-1 13 ,
          atom-id-2 29 ,
          bond-order single } ,
        {
          atom-id-1 14 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 21 ,
          bond-order double } ,
        {
          atom-id-1 16 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 16 ,
          atom-id-2 18 ,
          bond-order double } ,
        {
          atom-id-1 17 ,
          atom-id-2 30 ,
          bond-order single } ,
        {
          atom-id-1 17 ,
          atom-id-2 31 ,
          bond-order single } ,
        {
          atom-id-1 18 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 20 ,
          bond-order double } ,
        {
          atom-id-1 19 ,
          atom-id-2 32 ,
          bond-order single } ,
        {
          atom-id-1 20 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 33 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 34 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 35 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 8 ,
          n1 6 ,
          n2 10 ,
          n3 9 ,
          sign positive } ,
        {
          c 6 ,
          n1 5 ,
          n2 8 ,
          n3 7 ,
          sign positive } ,
        {
          c 11 ,
          n1 7 ,
          n2 10 ,
          n3 12 ,
          sign positive } } } ,
    {
      id 63 ,
      descr {
        name "  A DNA 5'OH" } ,
      residue-type deoxyribonucleotide ,
      iupac-code {
        "A" } ,
      atoms {
        {
          id 1 ,
          name " O5*" ,
          iupac-code {
            " O5*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " C5*" ,
          iupac-code {
            " C5*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " C4*" ,
          iupac-code {
            " C4*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " O4*" ,
          iupac-code {
            " O4*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " C3*" ,
          iupac-code {
            " C3*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " O3*" ,
          iupac-code {
            " O3*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " C2*" ,
          iupac-code {
            " C2*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " C1*" ,
          iupac-code {
            " C1*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " N9 " ,
          iupac-code {
            " N9 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " C8 " ,
          iupac-code {
            " C8 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " N7 " ,
          iupac-code {
            " N7 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " C5 " ,
          iupac-code {
            " C5 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " C6 " ,
          iupac-code {
            " C6 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " N6 " ,
          iupac-code {
            " N6 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " N1 " ,
          iupac-code {
            " N1 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " C2 " ,
          iupac-code {
            " C2 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " N3 " ,
          iupac-code {
            " N3 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " C4 " ,
          iupac-code {
            " C4 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 19 ,
          name "1H5*" ,
          iupac-code {
            "1H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 20 ,
          name "2H5*" ,
          iupac-code {
            "2H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 21 ,
          name " H4*" ,
          iupac-code {
            " H4*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 22 ,
          name " H3*" ,
          iupac-code {
            " H3*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 23 ,
          name "1H2*" ,
          iupac-code {
            "1H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name "2H2*" ,
          iupac-code {
            "2H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 25 ,
          name " H1*" ,
          iupac-code {
            " H1*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 26 ,
          name " H8 " ,
          iupac-code {
            " H8 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 27 ,
          name "1HN6" ,
          iupac-code {
            "1HN6" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 28 ,
          name "2HN6" ,
          iupac-code {
            "2HN6" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 29 ,
          name " H2 " ,
          iupac-code {
            " H2 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 30 ,
          name " H5T" ,
          iupac-code {
            " H5T" } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 25 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 11 ,
          bond-order double } ,
        {
          atom-id-1 10 ,
          atom-id-2 26 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 18 ,
          bond-order double } ,
        {
          atom-id-1 13 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 15 ,
          bond-order double } ,
        {
          atom-id-1 14 ,
          atom-id-2 27 ,
          bond-order single } ,
        {
          atom-id-1 14 ,
          atom-id-2 28 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 16 ,
          atom-id-2 17 ,
          bond-order double } ,
        {
          atom-id-1 16 ,
          atom-id-2 29 ,
          bond-order single } ,
        {
          atom-id-1 17 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 30 ,
          atom-id-2 1 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 5 ,
          n1 3 ,
          n2 7 ,
          n3 6 ,
          sign positive } ,
        {
          c 3 ,
          n1 2 ,
          n2 5 ,
          n3 4 ,
          sign positive } ,
        {
          c 8 ,
          n1 4 ,
          n2 7 ,
          n3 9 ,
          sign positive } } } ,
    {
      id 64 ,
      descr {
        name "  C DNA" } ,
      residue-type deoxyribonucleotide ,
      iupac-code {
        "C" } ,
      atoms {
        {
          id 1 ,
          name " P  " ,
          iupac-code {
            " P  " } ,
          element p ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " O1P" ,
          iupac-code {
            " O1P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " O2P" ,
          iupac-code {
            " O2P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " O5*" ,
          iupac-code {
            " O5*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " C5*" ,
          iupac-code {
            " C5*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " C4*" ,
          iupac-code {
            " C4*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " O4*" ,
          iupac-code {
            " O4*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " C3*" ,
          iupac-code {
            " C3*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " O3*" ,
          iupac-code {
            " O3*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " C2*" ,
          iupac-code {
            " C2*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " C1*" ,
          iupac-code {
            " C1*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " N1 " ,
          iupac-code {
            " N1 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " C2 " ,
          iupac-code {
            " C2 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " O2 " ,
          iupac-code {
            " O2 " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " N3 " ,
          iupac-code {
            " N3 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " C4 " ,
          iupac-code {
            " C4 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " N4 " ,
          iupac-code {
            " N4 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " C5 " ,
          iupac-code {
            " C5 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " C6 " ,
          iupac-code {
            " C6 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 20 ,
          name "1H5*" ,
          iupac-code {
            "1H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 21 ,
          name "2H5*" ,
          iupac-code {
            "2H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 22 ,
          name " H4*" ,
          iupac-code {
            " H4*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 23 ,
          name " H3*" ,
          iupac-code {
            " H3*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name "1H2*" ,
          iupac-code {
            "1H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 25 ,
          name "2H2*" ,
          iupac-code {
            "2H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 26 ,
          name " H1*" ,
          iupac-code {
            " H1*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 27 ,
          name "1HN4" ,
          iupac-code {
            "1HN4" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 28 ,
          name "2HN4" ,
          iupac-code {
            "2HN4" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 29 ,
          name " H5 " ,
          iupac-code {
            " H5 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 30 ,
          name " H6 " ,
          iupac-code {
            " H6 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 31 ,
          name " H1P" ,
          iupac-code {
            " H1P" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 32 ,
          name " H2P" ,
          iupac-code {
            " H2P" } ,
          element h ,
          ionizable-proton true } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 2 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 3 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 25 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 26 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 14 ,
          bond-order double } ,
        {
          atom-id-1 13 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 16 ,
          bond-order double } ,
        {
          atom-id-1 16 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 16 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 17 ,
          atom-id-2 27 ,
          bond-order single } ,
        {
          atom-id-1 17 ,
          atom-id-2 28 ,
          bond-order single } ,
        {
          atom-id-1 18 ,
          atom-id-2 19 ,
          bond-order double } ,
        {
          atom-id-1 18 ,
          atom-id-2 29 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 30 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 31 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 32 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 8 ,
          n1 6 ,
          n2 10 ,
          n3 9 ,
          sign positive } ,
        {
          c 6 ,
          n1 5 ,
          n2 8 ,
          n3 7 ,
          sign positive } ,
        {
          c 11 ,
          n1 7 ,
          n2 10 ,
          n3 12 ,
          sign positive } } } ,
    {
      id 65 ,
      descr {
        name "  C DNA 3'OH" } ,
      residue-type deoxyribonucleotide ,
      iupac-code {
        "C" } ,
      atoms {
        {
          id 1 ,
          name " P  " ,
          iupac-code {
            " P  " } ,
          element p ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " O1P" ,
          iupac-code {
            " O1P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " O2P" ,
          iupac-code {
            " O2P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " O5*" ,
          iupac-code {
            " O5*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " C5*" ,
          iupac-code {
            " C5*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " C4*" ,
          iupac-code {
            " C4*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " O4*" ,
          iupac-code {
            " O4*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " C3*" ,
          iupac-code {
            " C3*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " O3*" ,
          iupac-code {
            " O3*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " C2*" ,
          iupac-code {
            " C2*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " C1*" ,
          iupac-code {
            " C1*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " N1 " ,
          iupac-code {
            " N1 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " C2 " ,
          iupac-code {
            " C2 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " O2 " ,
          iupac-code {
            " O2 " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " N3 " ,
          iupac-code {
            " N3 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " C4 " ,
          iupac-code {
            " C4 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " N4 " ,
          iupac-code {
            " N4 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " C5 " ,
          iupac-code {
            " C5 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " C6 " ,
          iupac-code {
            " C6 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 20 ,
          name "1H5*" ,
          iupac-code {
            "1H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 21 ,
          name "2H5*" ,
          iupac-code {
            "2H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 22 ,
          name " H4*" ,
          iupac-code {
            " H4*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 23 ,
          name " H3*" ,
          iupac-code {
            " H3*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name "1H2*" ,
          iupac-code {
            "1H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 25 ,
          name "2H2*" ,
          iupac-code {
            "2H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 26 ,
          name " H1*" ,
          iupac-code {
            " H1*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 27 ,
          name "1HN4" ,
          iupac-code {
            "1HN4" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 28 ,
          name "2HN4" ,
          iupac-code {
            "2HN4" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 29 ,
          name " H5 " ,
          iupac-code {
            " H5 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 30 ,
          name " H6 " ,
          iupac-code {
            " H6 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 31 ,
          name " H3T" ,
          iupac-code {
            " H3T" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 32 ,
          name " H1P" ,
          iupac-code {
            " H1P" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 33 ,
          name " H2P" ,
          iupac-code {
            " H2P" } ,
          element h ,
          ionizable-proton true } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 2 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 3 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 25 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 26 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 14 ,
          bond-order double } ,
        {
          atom-id-1 13 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 16 ,
          bond-order double } ,
        {
          atom-id-1 16 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 16 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 17 ,
          atom-id-2 27 ,
          bond-order single } ,
        {
          atom-id-1 17 ,
          atom-id-2 28 ,
          bond-order single } ,
        {
          atom-id-1 18 ,
          atom-id-2 19 ,
          bond-order double } ,
        {
          atom-id-1 18 ,
          atom-id-2 29 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 30 ,
          bond-order single } ,
        {
          atom-id-1 31 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 32 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 33 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 8 ,
          n1 6 ,
          n2 10 ,
          n3 9 ,
          sign positive } ,
        {
          c 6 ,
          n1 5 ,
          n2 8 ,
          n3 7 ,
          sign positive } ,
        {
          c 11 ,
          n1 7 ,
          n2 10 ,
          n3 12 ,
          sign positive } } } ,
    {
      id 66 ,
      descr {
        name "  C DNA 5'OH" } ,
      residue-type deoxyribonucleotide ,
      iupac-code {
        "C" } ,
      atoms {
        {
          id 1 ,
          name " O5*" ,
          iupac-code {
            " O5*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " C5*" ,
          iupac-code {
            " C5*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " C4*" ,
          iupac-code {
            " C4*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " O4*" ,
          iupac-code {
            " O4*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " C3*" ,
          iupac-code {
            " C3*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " O3*" ,
          iupac-code {
            " O3*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " C2*" ,
          iupac-code {
            " C2*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " C1*" ,
          iupac-code {
            " C1*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " N1 " ,
          iupac-code {
            " N1 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " C2 " ,
          iupac-code {
            " C2 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " O2 " ,
          iupac-code {
            " O2 " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " N3 " ,
          iupac-code {
            " N3 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " C4 " ,
          iupac-code {
            " C4 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " N4 " ,
          iupac-code {
            " N4 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " C5 " ,
          iupac-code {
            " C5 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " C6 " ,
          iupac-code {
            " C6 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 17 ,
          name "1H5*" ,
          iupac-code {
            "1H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 18 ,
          name "2H5*" ,
          iupac-code {
            "2H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " H4*" ,
          iupac-code {
            " H4*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 20 ,
          name " H3*" ,
          iupac-code {
            " H3*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 21 ,
          name "1H2*" ,
          iupac-code {
            "1H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 22 ,
          name "2H2*" ,
          iupac-code {
            "2H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 23 ,
          name " H1*" ,
          iupac-code {
            " H1*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name "1HN4" ,
          iupac-code {
            "1HN4" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 25 ,
          name "2HN4" ,
          iupac-code {
            "2HN4" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 26 ,
          name " H5 " ,
          iupac-code {
            " H5 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 27 ,
          name " H6 " ,
          iupac-code {
            " H6 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 28 ,
          name " H5T" ,
          iupac-code {
            " H5T" } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 11 ,
          bond-order double } ,
        {
          atom-id-1 10 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 13 ,
          bond-order double } ,
        {
          atom-id-1 13 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 14 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 14 ,
          atom-id-2 25 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 16 ,
          bond-order double } ,
        {
          atom-id-1 15 ,
          atom-id-2 26 ,
          bond-order single } ,
        {
          atom-id-1 16 ,
          atom-id-2 27 ,
          bond-order single } ,
        {
          atom-id-1 28 ,
          atom-id-2 1 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 5 ,
          n1 3 ,
          n2 7 ,
          n3 6 ,
          sign positive } ,
        {
          c 3 ,
          n1 2 ,
          n2 5 ,
          n3 4 ,
          sign positive } ,
        {
          c 8 ,
          n1 4 ,
          n2 7 ,
          n3 9 ,
          sign positive } } } ,
    {
      id 67 ,
      descr {
        name "  G DNA" } ,
      residue-type deoxyribonucleotide ,
      iupac-code {
        "G" } ,
      atoms {
        {
          id 1 ,
          name " P  " ,
          iupac-code {
            " P  " } ,
          element p ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " O1P" ,
          iupac-code {
            " O1P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " O2P" ,
          iupac-code {
            " O2P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " O5*" ,
          iupac-code {
            " O5*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " C5*" ,
          iupac-code {
            " C5*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " C4*" ,
          iupac-code {
            " C4*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " O4*" ,
          iupac-code {
            " O4*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " C3*" ,
          iupac-code {
            " C3*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " O3*" ,
          iupac-code {
            " O3*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " C2*" ,
          iupac-code {
            " C2*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " C1*" ,
          iupac-code {
            " C1*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " N9 " ,
          iupac-code {
            " N9 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " C8 " ,
          iupac-code {
            " C8 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " N7 " ,
          iupac-code {
            " N7 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " C5 " ,
          iupac-code {
            " C5 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " C6 " ,
          iupac-code {
            " C6 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " O6 " ,
          iupac-code {
            " O6 " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " N1 " ,
          iupac-code {
            " N1 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " C2 " ,
          iupac-code {
            " C2 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 20 ,
          name " N2 " ,
          iupac-code {
            " N2 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 21 ,
          name " N3 " ,
          iupac-code {
            " N3 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 22 ,
          name " C4 " ,
          iupac-code {
            " C4 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 23 ,
          name "1H5*" ,
          iupac-code {
            "1H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name "2H5*" ,
          iupac-code {
            "2H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 25 ,
          name " H4*" ,
          iupac-code {
            " H4*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 26 ,
          name " H3*" ,
          iupac-code {
            " H3*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 27 ,
          name "1H2*" ,
          iupac-code {
            "1H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 28 ,
          name "2H2*" ,
          iupac-code {
            "2H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 29 ,
          name " H1*" ,
          iupac-code {
            " H1*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 30 ,
          name " H8 " ,
          iupac-code {
            " H8 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 31 ,
          name " H1 " ,
          iupac-code {
            " H1 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 32 ,
          name "1HN2" ,
          iupac-code {
            "1HN2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 33 ,
          name "2HN2" ,
          iupac-code {
            "2HN2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 34 ,
          name " H1P" ,
          iupac-code {
            " H1P" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 35 ,
          name " H2P" ,
          iupac-code {
            " H2P" } ,
          element h ,
          ionizable-proton true } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 2 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 3 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 25 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 26 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 27 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 28 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 29 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 14 ,
          bond-order double } ,
        {
          atom-id-1 13 ,
          atom-id-2 30 ,
          bond-order single } ,
        {
          atom-id-1 14 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 22 ,
          bond-order double } ,
        {
          atom-id-1 16 ,
          atom-id-2 17 ,
          bond-order double } ,
        {
          atom-id-1 16 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 18 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 18 ,
          atom-id-2 31 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 21 ,
          bond-order double } ,
        {
          atom-id-1 20 ,
          atom-id-2 32 ,
          bond-order single } ,
        {
          atom-id-1 20 ,
          atom-id-2 33 ,
          bond-order single } ,
        {
          atom-id-1 21 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 34 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 35 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 8 ,
          n1 6 ,
          n2 10 ,
          n3 9 ,
          sign positive } ,
        {
          c 6 ,
          n1 5 ,
          n2 8 ,
          n3 7 ,
          sign positive } ,
        {
          c 11 ,
          n1 7 ,
          n2 10 ,
          n3 12 ,
          sign positive } } } ,
    {
      id 68 ,
      descr {
        name "  G DNA 3'OH" } ,
      residue-type deoxyribonucleotide ,
      iupac-code {
        "G" } ,
      atoms {
        {
          id 1 ,
          name " P  " ,
          iupac-code {
            " P  " } ,
          element p ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " O1P" ,
          iupac-code {
            " O1P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " O2P" ,
          iupac-code {
            " O2P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " O5*" ,
          iupac-code {
            " O5*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " C5*" ,
          iupac-code {
            " C5*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " C4*" ,
          iupac-code {
            " C4*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " O4*" ,
          iupac-code {
            " O4*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " C3*" ,
          iupac-code {
            " C3*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " O3*" ,
          iupac-code {
            " O3*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " C2*" ,
          iupac-code {
            " C2*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " C1*" ,
          iupac-code {
            " C1*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " N9 " ,
          iupac-code {
            " N9 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " C8 " ,
          iupac-code {
            " C8 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " N7 " ,
          iupac-code {
            " N7 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " C5 " ,
          iupac-code {
            " C5 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " C6 " ,
          iupac-code {
            " C6 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " O6 " ,
          iupac-code {
            " O6 " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " N1 " ,
          iupac-code {
            " N1 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " C2 " ,
          iupac-code {
            " C2 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 20 ,
          name " N2 " ,
          iupac-code {
            " N2 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 21 ,
          name " N3 " ,
          iupac-code {
            " N3 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 22 ,
          name " C4 " ,
          iupac-code {
            " C4 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 23 ,
          name "1H5*" ,
          iupac-code {
            "1H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name "2H5*" ,
          iupac-code {
            "2H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 25 ,
          name " H4*" ,
          iupac-code {
            " H4*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 26 ,
          name " H3*" ,
          iupac-code {
            " H3*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 27 ,
          name "1H2*" ,
          iupac-code {
            "1H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 28 ,
          name "2H2*" ,
          iupac-code {
            "2H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 29 ,
          name " H1*" ,
          iupac-code {
            " H1*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 30 ,
          name " H8 " ,
          iupac-code {
            " H8 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 31 ,
          name " H1 " ,
          iupac-code {
            " H1 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 32 ,
          name "1HN2" ,
          iupac-code {
            "1HN2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 33 ,
          name "2HN2" ,
          iupac-code {
            "2HN2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 34 ,
          name " H3T" ,
          iupac-code {
            " H3T" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 35 ,
          name " H1P" ,
          iupac-code {
            " H1P" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 36 ,
          name " H2P" ,
          iupac-code {
            " H2P" } ,
          element h ,
          ionizable-proton true } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 2 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 3 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 25 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 26 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 27 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 28 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 29 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 14 ,
          bond-order double } ,
        {
          atom-id-1 13 ,
          atom-id-2 30 ,
          bond-order single } ,
        {
          atom-id-1 14 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 22 ,
          bond-order double } ,
        {
          atom-id-1 16 ,
          atom-id-2 17 ,
          bond-order double } ,
        {
          atom-id-1 16 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 18 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 18 ,
          atom-id-2 31 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 21 ,
          bond-order double } ,
        {
          atom-id-1 20 ,
          atom-id-2 32 ,
          bond-order single } ,
        {
          atom-id-1 20 ,
          atom-id-2 33 ,
          bond-order single } ,
        {
          atom-id-1 21 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 34 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 35 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 36 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 8 ,
          n1 6 ,
          n2 10 ,
          n3 9 ,
          sign positive } ,
        {
          c 6 ,
          n1 5 ,
          n2 8 ,
          n3 7 ,
          sign positive } ,
        {
          c 11 ,
          n1 7 ,
          n2 10 ,
          n3 12 ,
          sign positive } } } ,
    {
      id 69 ,
      descr {
        name "  G DNA 5'OH" } ,
      residue-type deoxyribonucleotide ,
      iupac-code {
        "G" } ,
      atoms {
        {
          id 1 ,
          name " O5*" ,
          iupac-code {
            " O5*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " C5*" ,
          iupac-code {
            " C5*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " C4*" ,
          iupac-code {
            " C4*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " O4*" ,
          iupac-code {
            " O4*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " C3*" ,
          iupac-code {
            " C3*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " O3*" ,
          iupac-code {
            " O3*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " C2*" ,
          iupac-code {
            " C2*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " C1*" ,
          iupac-code {
            " C1*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " N9 " ,
          iupac-code {
            " N9 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " C8 " ,
          iupac-code {
            " C8 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " N7 " ,
          iupac-code {
            " N7 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " C5 " ,
          iupac-code {
            " C5 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " C6 " ,
          iupac-code {
            " C6 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " O6 " ,
          iupac-code {
            " O6 " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " N1 " ,
          iupac-code {
            " N1 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " C2 " ,
          iupac-code {
            " C2 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " N2 " ,
          iupac-code {
            " N2 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " N3 " ,
          iupac-code {
            " N3 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " C4 " ,
          iupac-code {
            " C4 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 20 ,
          name "1H5*" ,
          iupac-code {
            "1H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 21 ,
          name "2H5*" ,
          iupac-code {
            "2H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 22 ,
          name " H4*" ,
          iupac-code {
            " H4*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 23 ,
          name " H3*" ,
          iupac-code {
            " H3*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name "1H2*" ,
          iupac-code {
            "1H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 25 ,
          name "2H2*" ,
          iupac-code {
            "2H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 26 ,
          name " H1*" ,
          iupac-code {
            " H1*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 27 ,
          name " H8 " ,
          iupac-code {
            " H8 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 28 ,
          name " H1 " ,
          iupac-code {
            " H1 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 29 ,
          name "1HN2" ,
          iupac-code {
            "1HN2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 30 ,
          name "2HN2" ,
          iupac-code {
            "2HN2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 31 ,
          name " H5T" ,
          iupac-code {
            " H5T" } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 25 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 26 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 11 ,
          bond-order double } ,
        {
          atom-id-1 10 ,
          atom-id-2 27 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 19 ,
          bond-order double } ,
        {
          atom-id-1 13 ,
          atom-id-2 14 ,
          bond-order double } ,
        {
          atom-id-1 13 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 28 ,
          bond-order single } ,
        {
          atom-id-1 16 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 16 ,
          atom-id-2 18 ,
          bond-order double } ,
        {
          atom-id-1 17 ,
          atom-id-2 29 ,
          bond-order single } ,
        {
          atom-id-1 17 ,
          atom-id-2 30 ,
          bond-order single } ,
        {
          atom-id-1 18 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 31 ,
          atom-id-2 1 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 5 ,
          n1 3 ,
          n2 7 ,
          n3 6 ,
          sign positive } ,
        {
          c 3 ,
          n1 2 ,
          n2 5 ,
          n3 4 ,
          sign positive } ,
        {
          c 8 ,
          n1 4 ,
          n2 7 ,
          n3 9 ,
          sign positive } } } ,
    {
      id 70 ,
      descr {
        name "  T DNA" } ,
      residue-type deoxyribonucleotide ,
      iupac-code {
        "T" } ,
      atoms {
        {
          id 1 ,
          name " P  " ,
          iupac-code {
            " P  " } ,
          element p ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " O1P" ,
          iupac-code {
            " O1P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " O2P" ,
          iupac-code {
            " O2P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " O5*" ,
          iupac-code {
            " O5*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " C5*" ,
          iupac-code {
            " C5*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " C4*" ,
          iupac-code {
            " C4*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " O4*" ,
          iupac-code {
            " O4*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " C3*" ,
          iupac-code {
            " C3*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " O3*" ,
          iupac-code {
            " O3*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " C2*" ,
          iupac-code {
            " C2*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " C1*" ,
          iupac-code {
            " C1*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " N1 " ,
          iupac-code {
            " N1 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " C2 " ,
          iupac-code {
            " C2 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " O2 " ,
          iupac-code {
            " O2 " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " N3 " ,
          iupac-code {
            " N3 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " C4 " ,
          iupac-code {
            " C4 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " O4 " ,
          iupac-code {
            " O4 " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " C5 " ,
          iupac-code {
            " C5 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " C5M" ,
          iupac-code {
            " C5M" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 20 ,
          name " C6 " ,
          iupac-code {
            " C6 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 21 ,
          name "1H5*" ,
          iupac-code {
            "1H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 22 ,
          name "2H5*" ,
          iupac-code {
            "2H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 23 ,
          name " H4*" ,
          iupac-code {
            " H4*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name " H3*" ,
          iupac-code {
            " H3*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 25 ,
          name "1H2*" ,
          iupac-code {
            "1H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 26 ,
          name "2H2*" ,
          iupac-code {
            "2H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 27 ,
          name " H1*" ,
          iupac-code {
            " H1*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 28 ,
          name " H3 " ,
          iupac-code {
            " H3 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 29 ,
          name "1H5M" ,
          iupac-code {
            "1H5M" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 30 ,
          name "2H5M" ,
          iupac-code {
            "2H5M" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 31 ,
          name "3H5M" ,
          iupac-code {
            "3H5M" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 32 ,
          name " H6 " ,
          iupac-code {
            " H6 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 33 ,
          name " H1P" ,
          iupac-code {
            " H1P" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 34 ,
          name " H2P" ,
          iupac-code {
            " H2P" } ,
          element h ,
          ionizable-proton true } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 2 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 3 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 25 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 26 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 27 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 14 ,
          bond-order double } ,
        {
          atom-id-1 13 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 28 ,
          bond-order single } ,
        {
          atom-id-1 16 ,
          atom-id-2 17 ,
          bond-order double } ,
        {
          atom-id-1 16 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 18 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 18 ,
          atom-id-2 20 ,
          bond-order double } ,
        {
          atom-id-1 19 ,
          atom-id-2 29 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 30 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 31 ,
          bond-order single } ,
        {
          atom-id-1 20 ,
          atom-id-2 32 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 33 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 34 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 8 ,
          n1 6 ,
          n2 10 ,
          n3 9 ,
          sign positive } ,
        {
          c 6 ,
          n1 5 ,
          n2 8 ,
          n3 7 ,
          sign positive } ,
        {
          c 11 ,
          n1 7 ,
          n2 10 ,
          n3 12 ,
          sign positive } } } ,
    {
      id 71 ,
      descr {
        name "  T DNA 3'OH" } ,
      residue-type deoxyribonucleotide ,
      iupac-code {
        "T" } ,
      atoms {
        {
          id 1 ,
          name " P  " ,
          iupac-code {
            " P  " } ,
          element p ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " O1P" ,
          iupac-code {
            " O1P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " O2P" ,
          iupac-code {
            " O2P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " O5*" ,
          iupac-code {
            " O5*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " C5*" ,
          iupac-code {
            " C5*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " C4*" ,
          iupac-code {
            " C4*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " O4*" ,
          iupac-code {
            " O4*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " C3*" ,
          iupac-code {
            " C3*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " O3*" ,
          iupac-code {
            " O3*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " C2*" ,
          iupac-code {
            " C2*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " C1*" ,
          iupac-code {
            " C1*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " N1 " ,
          iupac-code {
            " N1 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " C2 " ,
          iupac-code {
            " C2 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " O2 " ,
          iupac-code {
            " O2 " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " N3 " ,
          iupac-code {
            " N3 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " C4 " ,
          iupac-code {
            " C4 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " O4 " ,
          iupac-code {
            " O4 " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " C5 " ,
          iupac-code {
            " C5 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " C5M" ,
          iupac-code {
            " C5M" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 20 ,
          name " C6 " ,
          iupac-code {
            " C6 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 21 ,
          name "1H5*" ,
          iupac-code {
            "1H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 22 ,
          name "2H5*" ,
          iupac-code {
            "2H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 23 ,
          name " H4*" ,
          iupac-code {
            " H4*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name " H3*" ,
          iupac-code {
            " H3*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 25 ,
          name "1H2*" ,
          iupac-code {
            "1H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 26 ,
          name "2H2*" ,
          iupac-code {
            "2H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 27 ,
          name " H1*" ,
          iupac-code {
            " H1*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 28 ,
          name " H3 " ,
          iupac-code {
            " H3 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 29 ,
          name "1H5M" ,
          iupac-code {
            "1H5M" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 30 ,
          name "2H5M" ,
          iupac-code {
            "2H5M" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 31 ,
          name "3H5M" ,
          iupac-code {
            "3H5M" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 32 ,
          name " H6 " ,
          iupac-code {
            " H6 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 33 ,
          name " H3T" ,
          iupac-code {
            " H3T" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 34 ,
          name " H1P" ,
          iupac-code {
            " H1P" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 35 ,
          name " H2P" ,
          iupac-code {
            " H2P" } ,
          element h ,
          ionizable-proton true } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 2 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 3 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 25 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 26 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 27 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 14 ,
          bond-order double } ,
        {
          atom-id-1 13 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 28 ,
          bond-order single } ,
        {
          atom-id-1 16 ,
          atom-id-2 17 ,
          bond-order double } ,
        {
          atom-id-1 16 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 18 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 18 ,
          atom-id-2 20 ,
          bond-order double } ,
        {
          atom-id-1 19 ,
          atom-id-2 29 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 30 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 31 ,
          bond-order single } ,
        {
          atom-id-1 20 ,
          atom-id-2 32 ,
          bond-order single } ,
        {
          atom-id-1 33 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 34 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 35 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 8 ,
          n1 6 ,
          n2 10 ,
          n3 9 ,
          sign positive } ,
        {
          c 6 ,
          n1 5 ,
          n2 8 ,
          n3 7 ,
          sign positive } ,
        {
          c 11 ,
          n1 7 ,
          n2 10 ,
          n3 12 ,
          sign positive } } } ,
    {
      id 72 ,
      descr {
        name "  T DNA 5'OH" } ,
      residue-type deoxyribonucleotide ,
      iupac-code {
        "T" } ,
      atoms {
        {
          id 1 ,
          name " O5*" ,
          iupac-code {
            " O5*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " C5*" ,
          iupac-code {
            " C5*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " C4*" ,
          iupac-code {
            " C4*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " O4*" ,
          iupac-code {
            " O4*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " C3*" ,
          iupac-code {
            " C3*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " O3*" ,
          iupac-code {
            " O3*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " C2*" ,
          iupac-code {
            " C2*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " C1*" ,
          iupac-code {
            " C1*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " N1 " ,
          iupac-code {
            " N1 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " C2 " ,
          iupac-code {
            " C2 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " O2 " ,
          iupac-code {
            " O2 " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " N3 " ,
          iupac-code {
            " N3 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " C4 " ,
          iupac-code {
            " C4 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " O4 " ,
          iupac-code {
            " O4 " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " C5 " ,
          iupac-code {
            " C5 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " C5M" ,
          iupac-code {
            " C5M" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " C6 " ,
          iupac-code {
            " C6 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 18 ,
          name "1H5*" ,
          iupac-code {
            "1H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 19 ,
          name "2H5*" ,
          iupac-code {
            "2H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 20 ,
          name " H4*" ,
          iupac-code {
            " H4*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 21 ,
          name " H3*" ,
          iupac-code {
            " H3*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 22 ,
          name "1H2*" ,
          iupac-code {
            "1H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 23 ,
          name "2H2*" ,
          iupac-code {
            "2H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name " H1*" ,
          iupac-code {
            " H1*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 25 ,
          name " H3 " ,
          iupac-code {
            " H3 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 26 ,
          name "1H5M" ,
          iupac-code {
            "1H5M" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 27 ,
          name "2H5M" ,
          iupac-code {
            "2H5M" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 28 ,
          name "3H5M" ,
          iupac-code {
            "3H5M" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 29 ,
          name " H6 " ,
          iupac-code {
            " H6 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 30 ,
          name " H5T" ,
          iupac-code {
            " H5T" } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 11 ,
          bond-order double } ,
        {
          atom-id-1 10 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 25 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 14 ,
          bond-order double } ,
        {
          atom-id-1 13 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 17 ,
          bond-order double } ,
        {
          atom-id-1 16 ,
          atom-id-2 26 ,
          bond-order single } ,
        {
          atom-id-1 16 ,
          atom-id-2 27 ,
          bond-order single } ,
        {
          atom-id-1 16 ,
          atom-id-2 28 ,
          bond-order single } ,
        {
          atom-id-1 17 ,
          atom-id-2 29 ,
          bond-order single } ,
        {
          atom-id-1 30 ,
          atom-id-2 1 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 5 ,
          n1 3 ,
          n2 7 ,
          n3 6 ,
          sign positive } ,
        {
          c 3 ,
          n1 2 ,
          n2 5 ,
          n3 4 ,
          sign positive } ,
        {
          c 8 ,
          n1 4 ,
          n2 7 ,
          n3 9 ,
          sign positive } } } ,
    {
      id 73 ,
      descr {
        name "  A RNA" } ,
      residue-type ribonucleotide ,
      iupac-code {
        "A" } ,
      atoms {
        {
          id 1 ,
          name " P  " ,
          iupac-code {
            " P  " } ,
          element p ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " O1P" ,
          iupac-code {
            " O1P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " O2P" ,
          iupac-code {
            " O2P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " O5*" ,
          iupac-code {
            " O5*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " C5*" ,
          iupac-code {
            " C5*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " C4*" ,
          iupac-code {
            " C4*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " O4*" ,
          iupac-code {
            " O4*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " C3*" ,
          iupac-code {
            " C3*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " O3*" ,
          iupac-code {
            " O3*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " C2*" ,
          iupac-code {
            " C2*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " C1*" ,
          iupac-code {
            " C1*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " N9 " ,
          iupac-code {
            " N9 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " C8 " ,
          iupac-code {
            " C8 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " N7 " ,
          iupac-code {
            " N7 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " C5 " ,
          iupac-code {
            " C5 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " C6 " ,
          iupac-code {
            " C6 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " N6 " ,
          iupac-code {
            " N6 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " N1 " ,
          iupac-code {
            " N1 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " C2 " ,
          iupac-code {
            " C2 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 20 ,
          name " N3 " ,
          iupac-code {
            " N3 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 21 ,
          name " C4 " ,
          iupac-code {
            " C4 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 22 ,
          name "1H5*" ,
          iupac-code {
            "1H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 23 ,
          name "2H5*" ,
          iupac-code {
            "2H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name " H4*" ,
          iupac-code {
            " H4*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 25 ,
          name " H3*" ,
          iupac-code {
            " H3*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 26 ,
          name " H1*" ,
          iupac-code {
            " H1*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 27 ,
          name " H8 " ,
          iupac-code {
            " H8 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 28 ,
          name "1HN6" ,
          iupac-code {
            "1HN6" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 29 ,
          name "2HN6" ,
          iupac-code {
            "2HN6" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 30 ,
          name " H2 " ,
          iupac-code {
            " H2 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 31 ,
          name " H1P" ,
          iupac-code {
            " H1P" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 32 ,
          name " H2P" ,
          iupac-code {
            " H2P" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 33 ,
          name " O2*" ,
          iupac-code {
            " O2*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 34 ,
          name " H2*" ,
          iupac-code {
            " H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 35 ,
          name " HO2" ,
          iupac-code {
            " HO2" } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 2 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 3 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 25 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 26 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 14 ,
          bond-order double } ,
        {
          atom-id-1 13 ,
          atom-id-2 27 ,
          bond-order single } ,
        {
          atom-id-1 14 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 21 ,
          bond-order double } ,
        {
          atom-id-1 16 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 16 ,
          atom-id-2 18 ,
          bond-order double } ,
        {
          atom-id-1 17 ,
          atom-id-2 28 ,
          bond-order single } ,
        {
          atom-id-1 17 ,
          atom-id-2 29 ,
          bond-order single } ,
        {
          atom-id-1 18 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 20 ,
          bond-order double } ,
        {
          atom-id-1 19 ,
          atom-id-2 30 ,
          bond-order single } ,
        {
          atom-id-1 20 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 31 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 32 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 33 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 34 ,
          bond-order single } ,
        {
          atom-id-1 33 ,
          atom-id-2 35 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 8 ,
          n1 6 ,
          n2 10 ,
          n3 9 ,
          sign positive } ,
        {
          c 6 ,
          n1 5 ,
          n2 8 ,
          n3 7 ,
          sign positive } ,
        {
          c 11 ,
          n1 7 ,
          n2 10 ,
          n3 12 ,
          sign positive } } } ,
    {
      id 74 ,
      descr {
        name "  A RNA 3'OH" } ,
      residue-type ribonucleotide ,
      iupac-code {
        "A" } ,
      atoms {
        {
          id 1 ,
          name " P  " ,
          iupac-code {
            " P  " } ,
          element p ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " O1P" ,
          iupac-code {
            " O1P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " O2P" ,
          iupac-code {
            " O2P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " O5*" ,
          iupac-code {
            " O5*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " C5*" ,
          iupac-code {
            " C5*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " C4*" ,
          iupac-code {
            " C4*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " O4*" ,
          iupac-code {
            " O4*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " C3*" ,
          iupac-code {
            " C3*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " O3*" ,
          iupac-code {
            " O3*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " C2*" ,
          iupac-code {
            " C2*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " C1*" ,
          iupac-code {
            " C1*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " N9 " ,
          iupac-code {
            " N9 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " C8 " ,
          iupac-code {
            " C8 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " N7 " ,
          iupac-code {
            " N7 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " C5 " ,
          iupac-code {
            " C5 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " C6 " ,
          iupac-code {
            " C6 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " N6 " ,
          iupac-code {
            " N6 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " N1 " ,
          iupac-code {
            " N1 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " C2 " ,
          iupac-code {
            " C2 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 20 ,
          name " N3 " ,
          iupac-code {
            " N3 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 21 ,
          name " C4 " ,
          iupac-code {
            " C4 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 22 ,
          name "1H5*" ,
          iupac-code {
            "1H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 23 ,
          name "2H5*" ,
          iupac-code {
            "2H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name " H4*" ,
          iupac-code {
            " H4*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 25 ,
          name " H3*" ,
          iupac-code {
            " H3*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 26 ,
          name " H1*" ,
          iupac-code {
            " H1*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 27 ,
          name " H8 " ,
          iupac-code {
            " H8 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 28 ,
          name "1HN6" ,
          iupac-code {
            "1HN6" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 29 ,
          name "2HN6" ,
          iupac-code {
            "2HN6" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 30 ,
          name " H2 " ,
          iupac-code {
            " H2 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 31 ,
          name " H3T" ,
          iupac-code {
            " H3T" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 32 ,
          name " H1P" ,
          iupac-code {
            " H1P" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 33 ,
          name " H2P" ,
          iupac-code {
            " H2P" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 34 ,
          name " O2*" ,
          iupac-code {
            " O2*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 35 ,
          name " H2*" ,
          iupac-code {
            " H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 36 ,
          name " HO2" ,
          iupac-code {
            " HO2" } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 2 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 3 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 25 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 26 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 14 ,
          bond-order double } ,
        {
          atom-id-1 13 ,
          atom-id-2 27 ,
          bond-order single } ,
        {
          atom-id-1 14 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 21 ,
          bond-order double } ,
        {
          atom-id-1 16 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 16 ,
          atom-id-2 18 ,
          bond-order double } ,
        {
          atom-id-1 17 ,
          atom-id-2 28 ,
          bond-order single } ,
        {
          atom-id-1 17 ,
          atom-id-2 29 ,
          bond-order single } ,
        {
          atom-id-1 18 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 20 ,
          bond-order double } ,
        {
          atom-id-1 19 ,
          atom-id-2 30 ,
          bond-order single } ,
        {
          atom-id-1 20 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 31 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 32 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 33 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 34 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 35 ,
          bond-order single } ,
        {
          atom-id-1 34 ,
          atom-id-2 36 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 8 ,
          n1 6 ,
          n2 10 ,
          n3 9 ,
          sign positive } ,
        {
          c 6 ,
          n1 5 ,
          n2 8 ,
          n3 7 ,
          sign positive } ,
        {
          c 11 ,
          n1 7 ,
          n2 10 ,
          n3 12 ,
          sign positive } } } ,
    {
      id 75 ,
      descr {
        name "  A RNA 5'OH" } ,
      residue-type ribonucleotide ,
      iupac-code {
        "A" } ,
      atoms {
        {
          id 1 ,
          name " O5*" ,
          iupac-code {
            " O5*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " C5*" ,
          iupac-code {
            " C5*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " C4*" ,
          iupac-code {
            " C4*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " O4*" ,
          iupac-code {
            " O4*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " C3*" ,
          iupac-code {
            " C3*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " O3*" ,
          iupac-code {
            " O3*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " C2*" ,
          iupac-code {
            " C2*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " C1*" ,
          iupac-code {
            " C1*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " N9 " ,
          iupac-code {
            " N9 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " C8 " ,
          iupac-code {
            " C8 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " N7 " ,
          iupac-code {
            " N7 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " C5 " ,
          iupac-code {
            " C5 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " C6 " ,
          iupac-code {
            " C6 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " N6 " ,
          iupac-code {
            " N6 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " N1 " ,
          iupac-code {
            " N1 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " C2 " ,
          iupac-code {
            " C2 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " N3 " ,
          iupac-code {
            " N3 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " C4 " ,
          iupac-code {
            " C4 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 19 ,
          name "1H5*" ,
          iupac-code {
            "1H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 20 ,
          name "2H5*" ,
          iupac-code {
            "2H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 21 ,
          name " H4*" ,
          iupac-code {
            " H4*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 22 ,
          name " H3*" ,
          iupac-code {
            " H3*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 23 ,
          name " H1*" ,
          iupac-code {
            " H1*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name " H8 " ,
          iupac-code {
            " H8 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 25 ,
          name "1HN6" ,
          iupac-code {
            "1HN6" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 26 ,
          name "2HN6" ,
          iupac-code {
            "2HN6" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 27 ,
          name " H2 " ,
          iupac-code {
            " H2 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 28 ,
          name " H5T" ,
          iupac-code {
            " H5T" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 29 ,
          name " O2*" ,
          iupac-code {
            " O2*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 30 ,
          name " H2*" ,
          iupac-code {
            " H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 31 ,
          name " HO2" ,
          iupac-code {
            " HO2" } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 11 ,
          bond-order double } ,
        {
          atom-id-1 10 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 18 ,
          bond-order double } ,
        {
          atom-id-1 13 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 15 ,
          bond-order double } ,
        {
          atom-id-1 14 ,
          atom-id-2 25 ,
          bond-order single } ,
        {
          atom-id-1 14 ,
          atom-id-2 26 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 16 ,
          atom-id-2 17 ,
          bond-order double } ,
        {
          atom-id-1 16 ,
          atom-id-2 27 ,
          bond-order single } ,
        {
          atom-id-1 17 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 28 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 29 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 30 ,
          bond-order single } ,
        {
          atom-id-1 29 ,
          atom-id-2 31 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 5 ,
          n1 3 ,
          n2 7 ,
          n3 6 ,
          sign positive } ,
        {
          c 3 ,
          n1 2 ,
          n2 5 ,
          n3 4 ,
          sign positive } ,
        {
          c 8 ,
          n1 4 ,
          n2 7 ,
          n3 9 ,
          sign positive } } } ,
    {
      id 76 ,
      descr {
        name "  C RNA" } ,
      residue-type ribonucleotide ,
      iupac-code {
        "C" } ,
      atoms {
        {
          id 1 ,
          name " P  " ,
          iupac-code {
            " P  " } ,
          element p ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " O1P" ,
          iupac-code {
            " O1P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " O2P" ,
          iupac-code {
            " O2P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " O5*" ,
          iupac-code {
            " O5*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " C5*" ,
          iupac-code {
            " C5*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " C4*" ,
          iupac-code {
            " C4*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " O4*" ,
          iupac-code {
            " O4*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " C3*" ,
          iupac-code {
            " C3*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " O3*" ,
          iupac-code {
            " O3*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " C2*" ,
          iupac-code {
            " C2*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " C1*" ,
          iupac-code {
            " C1*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " N1 " ,
          iupac-code {
            " N1 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " C2 " ,
          iupac-code {
            " C2 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " O2 " ,
          iupac-code {
            " O2 " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " N3 " ,
          iupac-code {
            " N3 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " C4 " ,
          iupac-code {
            " C4 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " N4 " ,
          iupac-code {
            " N4 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " C5 " ,
          iupac-code {
            " C5 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " C6 " ,
          iupac-code {
            " C6 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 20 ,
          name "1H5*" ,
          iupac-code {
            "1H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 21 ,
          name "2H5*" ,
          iupac-code {
            "2H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 22 ,
          name " H4*" ,
          iupac-code {
            " H4*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 23 ,
          name " H3*" ,
          iupac-code {
            " H3*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name " H1*" ,
          iupac-code {
            " H1*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 25 ,
          name "1HN4" ,
          iupac-code {
            "1HN4" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 26 ,
          name "2HN4" ,
          iupac-code {
            "2HN4" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 27 ,
          name " H5 " ,
          iupac-code {
            " H5 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 28 ,
          name " H6 " ,
          iupac-code {
            " H6 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 29 ,
          name " H1P" ,
          iupac-code {
            " H1P" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 30 ,
          name " H2P" ,
          iupac-code {
            " H2P" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 31 ,
          name " O2*" ,
          iupac-code {
            " O2*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 32 ,
          name " H2*" ,
          iupac-code {
            " H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 33 ,
          name " HO2" ,
          iupac-code {
            " HO2" } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 2 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 3 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 14 ,
          bond-order double } ,
        {
          atom-id-1 13 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 16 ,
          bond-order double } ,
        {
          atom-id-1 16 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 16 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 17 ,
          atom-id-2 25 ,
          bond-order single } ,
        {
          atom-id-1 17 ,
          atom-id-2 26 ,
          bond-order single } ,
        {
          atom-id-1 18 ,
          atom-id-2 19 ,
          bond-order double } ,
        {
          atom-id-1 18 ,
          atom-id-2 27 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 28 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 29 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 30 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 31 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 32 ,
          bond-order single } ,
        {
          atom-id-1 31 ,
          atom-id-2 33 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 8 ,
          n1 6 ,
          n2 10 ,
          n3 9 ,
          sign positive } ,
        {
          c 6 ,
          n1 5 ,
          n2 8 ,
          n3 7 ,
          sign positive } ,
        {
          c 11 ,
          n1 7 ,
          n2 10 ,
          n3 12 ,
          sign positive } } } ,
    {
      id 77 ,
      descr {
        name "  C RNA 3'OH" } ,
      residue-type ribonucleotide ,
      iupac-code {
        "C" } ,
      atoms {
        {
          id 1 ,
          name " P  " ,
          iupac-code {
            " P  " } ,
          element p ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " O1P" ,
          iupac-code {
            " O1P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " O2P" ,
          iupac-code {
            " O2P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " O5*" ,
          iupac-code {
            " O5*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " C5*" ,
          iupac-code {
            " C5*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " C4*" ,
          iupac-code {
            " C4*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " O4*" ,
          iupac-code {
            " O4*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " C3*" ,
          iupac-code {
            " C3*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " O3*" ,
          iupac-code {
            " O3*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " C2*" ,
          iupac-code {
            " C2*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " C1*" ,
          iupac-code {
            " C1*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " N1 " ,
          iupac-code {
            " N1 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " C2 " ,
          iupac-code {
            " C2 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " O2 " ,
          iupac-code {
            " O2 " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " N3 " ,
          iupac-code {
            " N3 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " C4 " ,
          iupac-code {
            " C4 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " N4 " ,
          iupac-code {
            " N4 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " C5 " ,
          iupac-code {
            " C5 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " C6 " ,
          iupac-code {
            " C6 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 20 ,
          name "1H5*" ,
          iupac-code {
            "1H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 21 ,
          name "2H5*" ,
          iupac-code {
            "2H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 22 ,
          name " H4*" ,
          iupac-code {
            " H4*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 23 ,
          name " H3*" ,
          iupac-code {
            " H3*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name " H1*" ,
          iupac-code {
            " H1*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 25 ,
          name "1HN4" ,
          iupac-code {
            "1HN4" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 26 ,
          name "2HN4" ,
          iupac-code {
            "2HN4" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 27 ,
          name " H5 " ,
          iupac-code {
            " H5 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 28 ,
          name " H6 " ,
          iupac-code {
            " H6 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 29 ,
          name " H3T" ,
          iupac-code {
            " H3T" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 30 ,
          name " H1P" ,
          iupac-code {
            " H1P" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 31 ,
          name " H2P" ,
          iupac-code {
            " H2P" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 32 ,
          name " O2*" ,
          iupac-code {
            " O2*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 33 ,
          name " H2*" ,
          iupac-code {
            " H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 34 ,
          name " HO2" ,
          iupac-code {
            " HO2" } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 2 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 3 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 14 ,
          bond-order double } ,
        {
          atom-id-1 13 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 16 ,
          bond-order double } ,
        {
          atom-id-1 16 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 16 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 17 ,
          atom-id-2 25 ,
          bond-order single } ,
        {
          atom-id-1 17 ,
          atom-id-2 26 ,
          bond-order single } ,
        {
          atom-id-1 18 ,
          atom-id-2 19 ,
          bond-order double } ,
        {
          atom-id-1 18 ,
          atom-id-2 27 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 28 ,
          bond-order single } ,
        {
          atom-id-1 29 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 30 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 31 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 32 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 33 ,
          bond-order single } ,
        {
          atom-id-1 32 ,
          atom-id-2 34 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 8 ,
          n1 6 ,
          n2 10 ,
          n3 9 ,
          sign positive } ,
        {
          c 6 ,
          n1 5 ,
          n2 8 ,
          n3 7 ,
          sign positive } ,
        {
          c 11 ,
          n1 7 ,
          n2 10 ,
          n3 12 ,
          sign positive } } } ,
    {
      id 78 ,
      descr {
        name "  C RNA 5'OH" } ,
      residue-type ribonucleotide ,
      iupac-code {
        "C" } ,
      atoms {
        {
          id 1 ,
          name " O5*" ,
          iupac-code {
            " O5*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " C5*" ,
          iupac-code {
            " C5*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " C4*" ,
          iupac-code {
            " C4*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " O4*" ,
          iupac-code {
            " O4*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " C3*" ,
          iupac-code {
            " C3*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " O3*" ,
          iupac-code {
            " O3*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " C2*" ,
          iupac-code {
            " C2*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " C1*" ,
          iupac-code {
            " C1*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " N1 " ,
          iupac-code {
            " N1 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " C2 " ,
          iupac-code {
            " C2 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " O2 " ,
          iupac-code {
            " O2 " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " N3 " ,
          iupac-code {
            " N3 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " C4 " ,
          iupac-code {
            " C4 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " N4 " ,
          iupac-code {
            " N4 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " C5 " ,
          iupac-code {
            " C5 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " C6 " ,
          iupac-code {
            " C6 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 17 ,
          name "1H5*" ,
          iupac-code {
            "1H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 18 ,
          name "2H5*" ,
          iupac-code {
            "2H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " H4*" ,
          iupac-code {
            " H4*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 20 ,
          name " H3*" ,
          iupac-code {
            " H3*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 21 ,
          name " H1*" ,
          iupac-code {
            " H1*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 22 ,
          name "1HN4" ,
          iupac-code {
            "1HN4" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 23 ,
          name "2HN4" ,
          iupac-code {
            "2HN4" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name " H5 " ,
          iupac-code {
            " H5 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 25 ,
          name " H6 " ,
          iupac-code {
            " H6 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 26 ,
          name " H5T" ,
          iupac-code {
            " H5T" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 27 ,
          name " O2*" ,
          iupac-code {
            " O2*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 28 ,
          name " H2*" ,
          iupac-code {
            " H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 29 ,
          name " HO2" ,
          iupac-code {
            " HO2" } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 11 ,
          bond-order double } ,
        {
          atom-id-1 10 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 13 ,
          bond-order double } ,
        {
          atom-id-1 13 ,
          atom-id-2 14 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 14 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 14 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 16 ,
          bond-order double } ,
        {
          atom-id-1 15 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 16 ,
          atom-id-2 25 ,
          bond-order single } ,
        {
          atom-id-1 26 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 27 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 28 ,
          bond-order single } ,
        {
          atom-id-1 27 ,
          atom-id-2 29 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 5 ,
          n1 3 ,
          n2 7 ,
          n3 6 ,
          sign positive } ,
        {
          c 3 ,
          n1 2 ,
          n2 5 ,
          n3 4 ,
          sign positive } ,
        {
          c 8 ,
          n1 4 ,
          n2 7 ,
          n3 9 ,
          sign positive } } } ,
    {
      id 79 ,
      descr {
        name "  G RNA" } ,
      residue-type ribonucleotide ,
      iupac-code {
        "G" } ,
      atoms {
        {
          id 1 ,
          name " P  " ,
          iupac-code {
            " P  " } ,
          element p ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " O1P" ,
          iupac-code {
            " O1P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " O2P" ,
          iupac-code {
            " O2P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " O5*" ,
          iupac-code {
            " O5*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " C5*" ,
          iupac-code {
            " C5*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " C4*" ,
          iupac-code {
            " C4*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " O4*" ,
          iupac-code {
            " O4*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " C3*" ,
          iupac-code {
            " C3*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " O3*" ,
          iupac-code {
            " O3*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " C2*" ,
          iupac-code {
            " C2*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " C1*" ,
          iupac-code {
            " C1*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " N9 " ,
          iupac-code {
            " N9 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " C8 " ,
          iupac-code {
            " C8 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " N7 " ,
          iupac-code {
            " N7 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " C5 " ,
          iupac-code {
            " C5 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " C6 " ,
          iupac-code {
            " C6 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " O6 " ,
          iupac-code {
            " O6 " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " N1 " ,
          iupac-code {
            " N1 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " C2 " ,
          iupac-code {
            " C2 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 20 ,
          name " N2 " ,
          iupac-code {
            " N2 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 21 ,
          name " N3 " ,
          iupac-code {
            " N3 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 22 ,
          name " C4 " ,
          iupac-code {
            " C4 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 23 ,
          name "1H5*" ,
          iupac-code {
            "1H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name "2H5*" ,
          iupac-code {
            "2H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 25 ,
          name " H4*" ,
          iupac-code {
            " H4*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 26 ,
          name " H3*" ,
          iupac-code {
            " H3*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 27 ,
          name " H1*" ,
          iupac-code {
            " H1*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 28 ,
          name " H8 " ,
          iupac-code {
            " H8 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 29 ,
          name " H1 " ,
          iupac-code {
            " H1 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 30 ,
          name "1HN2" ,
          iupac-code {
            "1HN2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 31 ,
          name "2HN2" ,
          iupac-code {
            "2HN2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 32 ,
          name " H1P" ,
          iupac-code {
            " H1P" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 33 ,
          name " H2P" ,
          iupac-code {
            " H2P" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 34 ,
          name " O2*" ,
          iupac-code {
            " O2*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 35 ,
          name " H2*" ,
          iupac-code {
            " H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 36 ,
          name " HO2" ,
          iupac-code {
            " HO2" } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 2 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 3 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 25 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 26 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 27 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 14 ,
          bond-order double } ,
        {
          atom-id-1 13 ,
          atom-id-2 28 ,
          bond-order single } ,
        {
          atom-id-1 14 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 22 ,
          bond-order double } ,
        {
          atom-id-1 16 ,
          atom-id-2 17 ,
          bond-order double } ,
        {
          atom-id-1 16 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 18 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 18 ,
          atom-id-2 29 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 21 ,
          bond-order double } ,
        {
          atom-id-1 20 ,
          atom-id-2 30 ,
          bond-order single } ,
        {
          atom-id-1 20 ,
          atom-id-2 31 ,
          bond-order single } ,
        {
          atom-id-1 21 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 32 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 33 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 34 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 35 ,
          bond-order single } ,
        {
          atom-id-1 34 ,
          atom-id-2 36 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 8 ,
          n1 6 ,
          n2 10 ,
          n3 9 ,
          sign positive } ,
        {
          c 6 ,
          n1 5 ,
          n2 8 ,
          n3 7 ,
          sign positive } ,
        {
          c 11 ,
          n1 7 ,
          n2 10 ,
          n3 12 ,
          sign positive } } } ,
    {
      id 80 ,
      descr {
        name "  G RNA 3'OH" } ,
      residue-type ribonucleotide ,
      iupac-code {
        "G" } ,
      atoms {
        {
          id 1 ,
          name " P  " ,
          iupac-code {
            " P  " } ,
          element p ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " O1P" ,
          iupac-code {
            " O1P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " O2P" ,
          iupac-code {
            " O2P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " O5*" ,
          iupac-code {
            " O5*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " C5*" ,
          iupac-code {
            " C5*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " C4*" ,
          iupac-code {
            " C4*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " O4*" ,
          iupac-code {
            " O4*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " C3*" ,
          iupac-code {
            " C3*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " O3*" ,
          iupac-code {
            " O3*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " C2*" ,
          iupac-code {
            " C2*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " C1*" ,
          iupac-code {
            " C1*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " N9 " ,
          iupac-code {
            " N9 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " C8 " ,
          iupac-code {
            " C8 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " N7 " ,
          iupac-code {
            " N7 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " C5 " ,
          iupac-code {
            " C5 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " C6 " ,
          iupac-code {
            " C6 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " O6 " ,
          iupac-code {
            " O6 " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " N1 " ,
          iupac-code {
            " N1 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " C2 " ,
          iupac-code {
            " C2 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 20 ,
          name " N2 " ,
          iupac-code {
            " N2 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 21 ,
          name " N3 " ,
          iupac-code {
            " N3 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 22 ,
          name " C4 " ,
          iupac-code {
            " C4 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 23 ,
          name "1H5*" ,
          iupac-code {
            "1H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name "2H5*" ,
          iupac-code {
            "2H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 25 ,
          name " H4*" ,
          iupac-code {
            " H4*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 26 ,
          name " H3*" ,
          iupac-code {
            " H3*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 27 ,
          name " H1*" ,
          iupac-code {
            " H1*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 28 ,
          name " H8 " ,
          iupac-code {
            " H8 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 29 ,
          name " H1 " ,
          iupac-code {
            " H1 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 30 ,
          name "1HN2" ,
          iupac-code {
            "1HN2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 31 ,
          name "2HN2" ,
          iupac-code {
            "2HN2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 32 ,
          name " H3T" ,
          iupac-code {
            " H3T" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 33 ,
          name " H1P" ,
          iupac-code {
            " H1P" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 34 ,
          name " H2P" ,
          iupac-code {
            " H2P" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 35 ,
          name " O2*" ,
          iupac-code {
            " O2*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 36 ,
          name " H2*" ,
          iupac-code {
            " H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 37 ,
          name " HO2" ,
          iupac-code {
            " HO2" } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 2 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 3 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 25 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 26 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 27 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 14 ,
          bond-order double } ,
        {
          atom-id-1 13 ,
          atom-id-2 28 ,
          bond-order single } ,
        {
          atom-id-1 14 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 22 ,
          bond-order double } ,
        {
          atom-id-1 16 ,
          atom-id-2 17 ,
          bond-order double } ,
        {
          atom-id-1 16 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 18 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 18 ,
          atom-id-2 29 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 19 ,
          atom-id-2 21 ,
          bond-order double } ,
        {
          atom-id-1 20 ,
          atom-id-2 30 ,
          bond-order single } ,
        {
          atom-id-1 20 ,
          atom-id-2 31 ,
          bond-order single } ,
        {
          atom-id-1 21 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 32 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 33 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 34 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 35 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 36 ,
          bond-order single } ,
        {
          atom-id-1 35 ,
          atom-id-2 37 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 8 ,
          n1 6 ,
          n2 10 ,
          n3 9 ,
          sign positive } ,
        {
          c 6 ,
          n1 5 ,
          n2 8 ,
          n3 7 ,
          sign positive } ,
        {
          c 11 ,
          n1 7 ,
          n2 10 ,
          n3 12 ,
          sign positive } } } ,
    {
      id 81 ,
      descr {
        name "  G RNA 5'OH" } ,
      residue-type ribonucleotide ,
      iupac-code {
        "G" } ,
      atoms {
        {
          id 1 ,
          name " O5*" ,
          iupac-code {
            " O5*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " C5*" ,
          iupac-code {
            " C5*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " C4*" ,
          iupac-code {
            " C4*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " O4*" ,
          iupac-code {
            " O4*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " C3*" ,
          iupac-code {
            " C3*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " O3*" ,
          iupac-code {
            " O3*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " C2*" ,
          iupac-code {
            " C2*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " C1*" ,
          iupac-code {
            " C1*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " N9 " ,
          iupac-code {
            " N9 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " C8 " ,
          iupac-code {
            " C8 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " N7 " ,
          iupac-code {
            " N7 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " C5 " ,
          iupac-code {
            " C5 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " C6 " ,
          iupac-code {
            " C6 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " O6 " ,
          iupac-code {
            " O6 " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " N1 " ,
          iupac-code {
            " N1 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " C2 " ,
          iupac-code {
            " C2 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " N2 " ,
          iupac-code {
            " N2 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " N3 " ,
          iupac-code {
            " N3 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " C4 " ,
          iupac-code {
            " C4 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 20 ,
          name "1H5*" ,
          iupac-code {
            "1H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 21 ,
          name "2H5*" ,
          iupac-code {
            "2H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 22 ,
          name " H4*" ,
          iupac-code {
            " H4*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 23 ,
          name " H3*" ,
          iupac-code {
            " H3*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name " H1*" ,
          iupac-code {
            " H1*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 25 ,
          name " H8 " ,
          iupac-code {
            " H8 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 26 ,
          name " H1 " ,
          iupac-code {
            " H1 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 27 ,
          name "1HN2" ,
          iupac-code {
            "1HN2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 28 ,
          name "2HN2" ,
          iupac-code {
            "2HN2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 29 ,
          name " H5T" ,
          iupac-code {
            " H5T" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 30 ,
          name " O2*" ,
          iupac-code {
            " O2*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 31 ,
          name " H2*" ,
          iupac-code {
            " H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 32 ,
          name " HO2" ,
          iupac-code {
            " HO2" } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 11 ,
          bond-order double } ,
        {
          atom-id-1 10 ,
          atom-id-2 25 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 19 ,
          bond-order double } ,
        {
          atom-id-1 13 ,
          atom-id-2 14 ,
          bond-order double } ,
        {
          atom-id-1 13 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 26 ,
          bond-order single } ,
        {
          atom-id-1 16 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 16 ,
          atom-id-2 18 ,
          bond-order double } ,
        {
          atom-id-1 17 ,
          atom-id-2 27 ,
          bond-order single } ,
        {
          atom-id-1 17 ,
          atom-id-2 28 ,
          bond-order single } ,
        {
          atom-id-1 18 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 29 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 30 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 31 ,
          bond-order single } ,
        {
          atom-id-1 30 ,
          atom-id-2 32 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 5 ,
          n1 3 ,
          n2 7 ,
          n3 6 ,
          sign positive } ,
        {
          c 3 ,
          n1 2 ,
          n2 5 ,
          n3 4 ,
          sign positive } ,
        {
          c 8 ,
          n1 4 ,
          n2 7 ,
          n3 9 ,
          sign positive } } } ,
    {
      id 82 ,
      descr {
        name "  U RNA" } ,
      residue-type ribonucleotide ,
      iupac-code {
        "U" } ,
      atoms {
        {
          id 1 ,
          name " P  " ,
          iupac-code {
            " P  " } ,
          element p ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " O1P" ,
          iupac-code {
            " O1P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " O2P" ,
          iupac-code {
            " O2P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " O5*" ,
          iupac-code {
            " O5*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " C5*" ,
          iupac-code {
            " C5*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " C4*" ,
          iupac-code {
            " C4*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " O4*" ,
          iupac-code {
            " O4*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " C3*" ,
          iupac-code {
            " C3*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " O3*" ,
          iupac-code {
            " O3*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " C2*" ,
          iupac-code {
            " C2*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " C1*" ,
          iupac-code {
            " C1*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " N1 " ,
          iupac-code {
            " N1 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " C2 " ,
          iupac-code {
            " C2 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " O2 " ,
          iupac-code {
            " O2 " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " N3 " ,
          iupac-code {
            " N3 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " C4 " ,
          iupac-code {
            " C4 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " O4 " ,
          iupac-code {
            " O4 " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " C5 " ,
          iupac-code {
            " C5 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " C6 " ,
          iupac-code {
            " C6 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 20 ,
          name "1H5*" ,
          iupac-code {
            "1H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 21 ,
          name "2H5*" ,
          iupac-code {
            "2H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 22 ,
          name " H4*" ,
          iupac-code {
            " H4*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 23 ,
          name " H3*" ,
          iupac-code {
            " H3*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name " H1*" ,
          iupac-code {
            " H1*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 25 ,
          name " H3 " ,
          iupac-code {
            " H3 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 26 ,
          name " H6 " ,
          iupac-code {
            " H6 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 27 ,
          name " H1P" ,
          iupac-code {
            " H1P" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 28 ,
          name " H2P" ,
          iupac-code {
            " H2P" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 29 ,
          name " O2*" ,
          iupac-code {
            " O2*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 30 ,
          name " H2*" ,
          iupac-code {
            " H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 31 ,
          name " HO2" ,
          iupac-code {
            " HO2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 32 ,
          name " H5 " ,
          iupac-code {
            " H5 " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 2 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 3 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 14 ,
          bond-order double } ,
        {
          atom-id-1 13 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 25 ,
          bond-order single } ,
        {
          atom-id-1 16 ,
          atom-id-2 17 ,
          bond-order double } ,
        {
          atom-id-1 16 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 18 ,
          atom-id-2 19 ,
          bond-order double } ,
        {
          atom-id-1 19 ,
          atom-id-2 26 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 27 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 28 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 29 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 30 ,
          bond-order single } ,
        {
          atom-id-1 29 ,
          atom-id-2 31 ,
          bond-order single } ,
        {
          atom-id-1 18 ,
          atom-id-2 32 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 8 ,
          n1 6 ,
          n2 10 ,
          n3 9 ,
          sign positive } ,
        {
          c 6 ,
          n1 5 ,
          n2 8 ,
          n3 7 ,
          sign positive } ,
        {
          c 11 ,
          n1 7 ,
          n2 10 ,
          n3 12 ,
          sign positive } } } ,
    {
      id 83 ,
      descr {
        name "  U RNA 3'OH" } ,
      residue-type ribonucleotide ,
      iupac-code {
        "U" } ,
      atoms {
        {
          id 1 ,
          name " P  " ,
          iupac-code {
            " P  " } ,
          element p ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " O1P" ,
          iupac-code {
            " O1P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " O2P" ,
          iupac-code {
            " O2P" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " O5*" ,
          iupac-code {
            " O5*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " C5*" ,
          iupac-code {
            " C5*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " C4*" ,
          iupac-code {
            " C4*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " O4*" ,
          iupac-code {
            " O4*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " C3*" ,
          iupac-code {
            " C3*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " O3*" ,
          iupac-code {
            " O3*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " C2*" ,
          iupac-code {
            " C2*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " C1*" ,
          iupac-code {
            " C1*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " N1 " ,
          iupac-code {
            " N1 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " C2 " ,
          iupac-code {
            " C2 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " O2 " ,
          iupac-code {
            " O2 " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " N3 " ,
          iupac-code {
            " N3 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " C4 " ,
          iupac-code {
            " C4 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 17 ,
          name " O4 " ,
          iupac-code {
            " O4 " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 18 ,
          name " C5 " ,
          iupac-code {
            " C5 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " C6 " ,
          iupac-code {
            " C6 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 20 ,
          name "1H5*" ,
          iupac-code {
            "1H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 21 ,
          name "2H5*" ,
          iupac-code {
            "2H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 22 ,
          name " H4*" ,
          iupac-code {
            " H4*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 23 ,
          name " H3*" ,
          iupac-code {
            " H3*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name " H1*" ,
          iupac-code {
            " H1*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 25 ,
          name " H3 " ,
          iupac-code {
            " H3 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 26 ,
          name " H6 " ,
          iupac-code {
            " H6 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 27 ,
          name " H3T" ,
          iupac-code {
            " H3T" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 28 ,
          name " H1P" ,
          iupac-code {
            " H1P" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 29 ,
          name " H2P" ,
          iupac-code {
            " H2P" } ,
          element h ,
          ionizable-proton true } ,
        {
          id 30 ,
          name " O2*" ,
          iupac-code {
            " O2*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 31 ,
          name " H2*" ,
          iupac-code {
            " H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 32 ,
          name " HO2" ,
          iupac-code {
            " HO2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 33 ,
          name " H5 " ,
          iupac-code {
            " H5 " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 2 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 3 ,
          bond-order partial-double } ,
        {
          atom-id-1 1 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 6 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 11 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 11 ,
          atom-id-2 24 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 14 ,
          bond-order double } ,
        {
          atom-id-1 13 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 25 ,
          bond-order single } ,
        {
          atom-id-1 16 ,
          atom-id-2 17 ,
          bond-order double } ,
        {
          atom-id-1 16 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 18 ,
          atom-id-2 19 ,
          bond-order double } ,
        {
          atom-id-1 19 ,
          atom-id-2 26 ,
          bond-order single } ,
        {
          atom-id-1 27 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 28 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 29 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 30 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 31 ,
          bond-order single } ,
        {
          atom-id-1 30 ,
          atom-id-2 32 ,
          bond-order single } ,
        {
          atom-id-1 18 ,
          atom-id-2 33 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 8 ,
          n1 6 ,
          n2 10 ,
          n3 9 ,
          sign positive } ,
        {
          c 6 ,
          n1 5 ,
          n2 8 ,
          n3 7 ,
          sign positive } ,
        {
          c 11 ,
          n1 7 ,
          n2 10 ,
          n3 12 ,
          sign positive } } } ,
    {
      id 84 ,
      descr {
        name "  U RNA 5'OH" } ,
      residue-type ribonucleotide ,
      iupac-code {
        "U" } ,
      atoms {
        {
          id 1 ,
          name " O5*" ,
          iupac-code {
            " O5*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 2 ,
          name " C5*" ,
          iupac-code {
            " C5*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 3 ,
          name " C4*" ,
          iupac-code {
            " C4*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 4 ,
          name " O4*" ,
          iupac-code {
            " O4*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 5 ,
          name " C3*" ,
          iupac-code {
            " C3*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 6 ,
          name " O3*" ,
          iupac-code {
            " O3*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 7 ,
          name " C2*" ,
          iupac-code {
            " C2*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 8 ,
          name " C1*" ,
          iupac-code {
            " C1*" } ,
          element c ,
          ionizable-proton false } ,
        {
          id 9 ,
          name " N1 " ,
          iupac-code {
            " N1 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 10 ,
          name " C2 " ,
          iupac-code {
            " C2 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 11 ,
          name " O2 " ,
          iupac-code {
            " O2 " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 12 ,
          name " N3 " ,
          iupac-code {
            " N3 " } ,
          element n ,
          ionizable-proton false } ,
        {
          id 13 ,
          name " C4 " ,
          iupac-code {
            " C4 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 14 ,
          name " O4 " ,
          iupac-code {
            " O4 " } ,
          element o ,
          ionizable-proton false } ,
        {
          id 15 ,
          name " C5 " ,
          iupac-code {
            " C5 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 16 ,
          name " C6 " ,
          iupac-code {
            " C6 " } ,
          element c ,
          ionizable-proton false } ,
        {
          id 17 ,
          name "1H5*" ,
          iupac-code {
            "1H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 18 ,
          name "2H5*" ,
          iupac-code {
            "2H5*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 19 ,
          name " H4*" ,
          iupac-code {
            " H4*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 20 ,
          name " H3*" ,
          iupac-code {
            " H3*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 21 ,
          name " H1*" ,
          iupac-code {
            " H1*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 22 ,
          name " H3 " ,
          iupac-code {
            " H3 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 23 ,
          name " H6 " ,
          iupac-code {
            " H6 " } ,
          element h ,
          ionizable-proton false } ,
        {
          id 24 ,
          name " H5T" ,
          iupac-code {
            " H5T" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 25 ,
          name " O2*" ,
          iupac-code {
            " O2*" } ,
          element o ,
          ionizable-proton false } ,
        {
          id 26 ,
          name " H2*" ,
          iupac-code {
            " H2*" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 27 ,
          name " HO2" ,
          iupac-code {
            " HO2" } ,
          element h ,
          ionizable-proton false } ,
        {
          id 28 ,
          name " H5 " ,
          iupac-code {
            " H5 " } ,
          element h ,
          ionizable-proton false } } ,
      bonds {
        {
          atom-id-1 1 ,
          atom-id-2 2 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 3 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 17 ,
          bond-order single } ,
        {
          atom-id-1 2 ,
          atom-id-2 18 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 4 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 5 ,
          bond-order single } ,
        {
          atom-id-1 3 ,
          atom-id-2 19 ,
          bond-order single } ,
        {
          atom-id-1 4 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 6 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 7 ,
          bond-order single } ,
        {
          atom-id-1 5 ,
          atom-id-2 20 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 8 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 9 ,
          bond-order single } ,
        {
          atom-id-1 8 ,
          atom-id-2 21 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 10 ,
          bond-order single } ,
        {
          atom-id-1 9 ,
          atom-id-2 16 ,
          bond-order single } ,
        {
          atom-id-1 10 ,
          atom-id-2 11 ,
          bond-order double } ,
        {
          atom-id-1 10 ,
          atom-id-2 12 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 13 ,
          bond-order single } ,
        {
          atom-id-1 12 ,
          atom-id-2 22 ,
          bond-order single } ,
        {
          atom-id-1 13 ,
          atom-id-2 14 ,
          bond-order double } ,
        {
          atom-id-1 13 ,
          atom-id-2 15 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 16 ,
          bond-order double } ,
        {
          atom-id-1 16 ,
          atom-id-2 23 ,
          bond-order single } ,
        {
          atom-id-1 24 ,
          atom-id-2 1 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 25 ,
          bond-order single } ,
        {
          atom-id-1 7 ,
          atom-id-2 26 ,
          bond-order single } ,
        {
          atom-id-1 25 ,
          atom-id-2 27 ,
          bond-order single } ,
        {
          atom-id-1 15 ,
          atom-id-2 28 ,
          bond-order single } } ,
      chiral-centers {
        {
          c 5 ,
          n1 3 ,
          n2 7 ,
          n3 6 ,
          sign positive } ,
        {
          c 3 ,
          n1 2 ,
          n2 5 ,
          n3 4 ,
          sign positive } ,
        {
          c 8 ,
          n1 4 ,
          n2 7 ,
          n3 9 ,
          sign positive } } } } }