39  9    ! no. of residues, no. of end groups
  1   ALA      8    0    F    F    F
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      2      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      0       0.0       0.95
  2   ASP     12    0    T    T    F
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      0      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      0       0.0       0.95
    CG       2      2      0      0       0.550     1.70
    OD2      2      0      0      0      -0.490     1.40
    OD1      2      0      0      0      -0.495     1.40
    HD2      2      0      0      0       0.435     0.95
  3   CYS      9    0    F    F    F
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      2      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      0       0.0       0.95
    SG       2      0      0      0       0.0       1.85
  4   GLU     14    0    T    T    F
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      0      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      0       0.0       0.95
    CG       2      0      0      0       0.0       2.10
    HG       2      0      0      0       0.0       0.95
    CD       2      2      0      0       0.550     1.70
    OE2      2      0      0      0      -0.490     1.40
    OE1      2      0      0      0      -0.495     1.40
    HE2      2      0      0      0       0.435     0.95
  5   PHE     19    0    F    F    F
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      2      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      0       0.0       0.95
    CG       2      0      0      0       0.0       2.10
    CD1      2      0      0      0       0.0       2.10
    CD2      2      0      0      0       0.0       2.10
    HD1      2      0      0      0       0.0       0.95
    CE1      2      0      0      0       0.0       2.10
    CE2      2      0      0      0       0.0       2.10
    HD2      2      0      0      0       0.0       0.95
    HE1      2      0      0      0       0.0       0.95
    CZ       2      0      0      0       0.0       2.10
    HE2      2      0      0      0       0.0       0.95
    HZ       2      0      0      0       0.0       0.95
  6   GLY      6    0    F    F    F
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
  7   HIS     16    0    T    T    F
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      0      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      0       0.0       0.95
    CG       2      0      0      0       0.0       1.70
    ND1      2      0      0      0      -0.400     1.50
    CD2      2      0      0      0       0.155     2.00
    HD1      2      0      0      0       0.400     0.95
    CE1      2      2      0      0       0.155     2.00
    NE2      2      0      0      0      -0.560     1.50
    HD2      2      0      0      0       0.125     0.95
    HE1      2      0      0      0       0.125     0.95
  8   ILE     14    0    F    F    F
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      2      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      0       0.0       0.95
    CG2      2      0      0      0       0.0       2.10
    CG1      2      0      0      0       0.0       2.10
    HG2      2      0      0      0       0.0       0.95
    HG1      2      0      0      0       0.0       0.95
    CD1      2      0      0      0       0.0       2.10
    HD2      2      0      0      0       0.0       0.95
  9   LYS     16    0    T    T    F
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      0      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      0       0.0       0.95
    CG       2      0      0      0       0.0       2.10
    HG       2      0      0      0       0.0       0.95
    CD       2      0      0      0       0.0       2.10
    HD       2      0      0      0       0.0       0.95
    CE       2      0      0      0       0.0       2.10
    HE       2      0      0      0       0.0       0.95
    NZ       2      2      0      0      -0.780     1.50
    HZ       2      0      0      0       0.390     0.95
 10   LEU     14    0    F    F    F
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      2      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      0       0.0       0.95
    CG       2      0      0      0       0.0       2.10
    HG       2      0      0      0       0.0       0.95
    CD1      2      0      0      0       0.0       2.10
    CD2      2      0      0      0       0.0       2.10
    HD1      2      0      0      0       0.0       0.95
    HD2      2      0      0      0       0.0       0.95
 11   MET     13    0    F    F    F
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      2      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      0       0.0       0.95
    CG       2      0      0      0       0.0       2.10
    HG       2      0      0      0       0.0       0.95
    SD       2      0      0      0       0.0       1.85
    CE       2      0      0      0       0.0       2.10
    HE       2      0      0      0       0.0       0.95
 12   ASN     12    0    T    F    F
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      0      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      0       0.0       0.95
    CG       2      2      0      0       0.550     2.10
    ND2      2      0      0      0      -0.780     1.50
    OD1      2      0      0      0      -0.550     1.40
    HD2      2      0      0      0       0.390     0.95
 13   PRO     11    0    F    F    F
    N        1      0      0      0       0.000     1.50
    CD       2      0      0      0       0.0       2.10
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      2      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      0       0.0       0.95
    CG       2      0      0      0       0.0       2.10
    HG       2      0      0      0       0.0       0.95
    HD       2      0      0      0       0.0       0.95
 14   GLN     14    0    T    F    F
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      0      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      0       0.0       0.95
    CG       2      0      0      0       0.0       2.10
    HG       2      0      0      0       0.0       0.95
    CD       2      2      0      0       0.550     1.70
    NE2      2      0      0      0      -0.780     1.50
    OE1      2      0      0      0      -0.550     1.40
    HE2      2      0      0      0       0.390     0.95
 15   ARG     19    0    T    T    F
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      0      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      0       0.0       0.95
    CG       2      0      0      0       0.0       2.10
    HG       2      0      0      0       0.0       0.95
    CD       2      0      0      0       0.280     2.10
    HD       2      0      0      0       0.0       0.95
    NE       2      0      0      0      -0.560     1.50
    HE       2      0      0      0       0.0       0.95
    CZ       2      2      0      0       0.280     2.10
    NH2      2      0      0      0      -0.750     1.50
    NH1      2      0      0      0      -0.400     1.50
    HH1      2      0      0      0       0.400     0.95
    HH2      2      0      0      0       0.375     0.95
 16   SER     10    0    T    F    F
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      0      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      0       0.0       0.95
    OG       2      2      0      0      -0.490     1.40
    HG       2      0      0      0       0.490     0.95
 17   THR     12    0    T    F    F
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      0      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      0       0.0       0.95
    CG2      2      0      0      0       0.0       2.10
    OG1      2      2      0      0      -0.490     1.40
    HG1      2      0      0      0       0.490     0.95
    HG2      2      0      0      0       0.0       0.95
 18   VAL     12    0    F    F    F
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      2      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      0       0.0       0.95
    CG2      2      0      0      0       0.0       1.70
    CG1      2      0      0      0       0.0       1.70
    HG1      2      0      0      0       0.0       0.95
    HG2      2      0      0      0       0.0       0.95
19   TRP      23    0    T    F    F
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      0      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      0       0.0       0.95
    CG       2      0      0      0       0.0       2.10
    CD1      2      0      0      0       0.0       2.10
    CD2      2      0      0      0       0.0       2.10
    CE3      2      0      0      0       0.0       2.10
    CE2      2      0      0      0       0.0       2.10
    NE1      2      2      0      0      -0.400     1.50
    HD1      2      0      0      0       0.0       0.95
    HE3      2      0      0      0       0.0       0.95
    CZ3      2      0      0      0       0.0       2.10
    CZ2      2      0      0      0       0.0       2.10
    HE1      2      0      0      0       0.400     0.95
    HZ3      2      0      0      0       0.0       0.95
    CH2      2      0      0      0       0.0       2.10
    HZ2      2      0      0      0       0.0       0.95
    HH2      2      0      0      0       0.0       0.95
 20   TYR     20    0    T    T    F
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      0      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      0       0.0       0.95
    CG       2      0      0      0       0.0       2.10
    CD1      2      0      0      0       0.0       1.70
    CD2      2      0      0      0       0.0       1.70
    HD1      2      0      0      0       0.0       0.95
    CE1      2      0      0      0       0.0       1.70
    CE2      2      0      0      0       0.0       1.70
    HD2      2      0      0      0       0.0       0.95
    HE1      2      0      0      0       0.0       0.95
    CZ       2      2      0      0       0.055     1.70
    HE2      2      0      0      0       0.0       0.95
    OH       2      0      0      0      -0.490     1.40
    HH       2      0      0      0       0.435     0.95
 21   CYX     10    0    T    T    F
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      0      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      0       0.0       0.95
    SG       2      2      0      0      -0.490     1.85
    HG       2      0      0      0       0.490     0.95
 22   HPD     13    0    T    F    F
    N        1      0      0      0       0.000     1.50
    CD2      2      0      0      0       0.0       2.10
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      0      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      0       0.0       0.95
    CG       2      0      0      0       0.0       2.10
    OD1      2      2      0      0      -0.490     1.40
    HG       2      0      0      0       0.0       0.95
    HD2      2      0      0      0       0.0       0.95
    HD1      2      0      0      0       0.490     0.95
 23   NOR     14    0    F    F    F
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      2      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      0       0.0       0.95
    CG       2      0      0      0       0.0       2.10
    HG       2      0      0      0       0.0       0.95
    CD       2      0      0      0       0.0       2.10
    HD       2      0      0      0       0.0       0.95
    CE       2      0      0      0       0.0       2.10
    HE       2      0      0      0       0.0       0.95
 24   ORN     14    0    T    T    F
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      0      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      0       0.0       0.95
    CG       2      0      0      0       0.0       2.10
    HG       2      0      0      0       0.0       0.95
    CD       2      0      0      0       0.0       2.10
    HD       2      0      0      0       0.0       0.95
    NE       2      2      0      0      -0.780     1.50
    HE       2      0      0      0       0.390     0.95
 25   HIE     16    0    T    T    F
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      0      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      0       0.0       0.95
    CG       2      0      0      0       0.0       1.70
    ND1      2      0      0      0      -0.560     1.50
    CD2      2      0      0      0       0.155     2.00
    HD2      2      0      0      0       0.125     0.95
    NE2      2      0      0      0      -0.400     1.50
    CE1      2      2      0      0       0.155     2.00
    HE1      2      0      0      0       0.125     0.95
    HE2      2      0      0      0       0.400     0.95
 26   BZD     24    0    T    F    F
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      0      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    H2B      2      0      0      0       0.0       0.95
    CG       2      2      0      0       0.600     1.70
    O        2      0      0      0      -0.550     1.40
    OD       2      0      0      0      -0.400     1.40
    CE       2      0      0      0       0.350     2.10
    H2E      2      0      0      0       0.000     0.95
    CZ       2      0      0      0       0.000     2.10
    CN1      2      0      0      0       0.000     2.10
    CN2      2      0      0      0       0.000     2.10
    HN1      2      0      0      0       0.000     0.95
    CT1      2      0      0      0       0.000     2.10
    CT2      2      0      0      0       0.000     2.10
    HN2      2      0      0      0       0.000     0.95
    HT1      2      0      0      0       0.000     0.95
    CI       2      0      0      0       0.000     2.10
    HT2      2      0      0      0       0.000     0.95
    HI       2      0      0      0       0.000     0.95
 27   OR+     14    0    T    T    T
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      1       0.0       2.10
    HA       1      0      0      1       0.0       0.95
    CB       2      0      0      1       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      1       0.0       0.95
    CG       2      0      0      1       0.0       2.10
    HG       2      0      0      1       0.0       0.95
    CD       2      0      0      1       0.330     2.10
    HD       2      0      0      1       0.0       0.95
    NE       2      2      0      1      -0.320     1.50
    HE       2      0      0      1       0.330     0.95
 28   HI+     17    0    T    T    T
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      1       0.0       2.10
    HA       1      0      0      1       0.0       0.95
    CB       2      0      0      1       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      1       0.0       0.95
    CG       2      0      0      1       0.0       1.70
    ND1      2      0      0      1      -0.350     1.50
    CD2      2      0      0      1       0.141     1.70
    HD1      2      0      0      1       0.450     0.95
    CE1      2      2      0      1       0.141     1.70
    NE2      2      0      0      1       0.000     1.50
    HD2      2      0      0      1       0.125     0.95
    HE1      2      0      0      1       0.125     0.95
    HE2      2      0      0      1       0.368     0.95
 29   LY+     16    0    T    T    T
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      1       0.0       2.10
    HA       1      0      0      1       0.0       0.95
    CB       2      0      0      1       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      1       0.0       0.95
    CG       2      0      0      1       0.0       2.10
    HG       2      0      0      1       0.0       0.95
    CD       2      0      0      1       0.0       2.10
    HD       2      0      0      1       0.0       0.95
    CE       2      0      0      1       0.330     2.10
    HE       2      0      0      1       0.0       0.95
    NZ       2      2      0      1      -0.320     2.00
    HZ       2      0      0      1       0.330     0.95
 30   AR+     19    0    T    T    T
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      1       0.0       2.10
    HA       1      0      0      1       0.0       0.95
    CB       2      0      0      1       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      1       0.0       0.95
    CG       2      0      0      1       0.0       2.10
    HG       2      0      0      1       0.0       0.95
    CD       2      0      0      1       0.350     2.10
    HD       2      0      0      1       0.0       0.95
    NE       2      0      0      1      -0.350     1.50
    HE       2      0      0      1       0.450     0.95
    CZ       2      2      0      1       0.350     2.10
    NH2      2      0      0      1      -0.700     1.50
    NH1      2      0      0      1      -0.700     1.50
    HH1      2      0      0      1       0.400     0.95
    HH2      2      0      0      1       0.400     0.95
 31   AS-     11    0    T    T    T  
    N        0      0      0      0      -0.400     1.50
    HN       0      0      0      0       0.400     0.95
    CA       2      0      0      1       0.0       2.10
    HA       0      0      0      1       0.0       0.95
    CB       2      0      0      1       0.0       2.10
    C        0      0      0      0       0.550     1.70
    O        0      0      0      0      -0.550     1.40
    HB       2      0      0      1       0.0       0.95
    CG       2      2      0      1       0.100     1.70
    OD2      2      0      0      1      -0.550     1.40
    OD1      2      0      0      1      -0.550     1.40
 32   GL-     13    0    T    T    T
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      1       0.0       2.10
    HA       1      0      0      1       0.0       0.95
    CB       2      0      0      1       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      1       0.0       0.95
    CG       2      0      0      1       0.0       2.10
    HG       2      0      0      1       0.0       0.95
    CD       2      2      0      1       0.100     1.70
    OE2      2      0      0      1      -0.550     1.40
    OE1      2      0      0      1      -0.550     1.40
 33   PRU     11    0    F    F    F
    N        1      0      0      0       0.000     1.50
    CD       2      0      0      0       0.0       2.10
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      2      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      0       0.0       0.95
    CG       2      0      0      0       0.0       2.10
    HG       2      0      0      0       0.0       0.95
    HD       2      0      0      0       0.0       0.95
 34   AZE      9    0    F    F    F
    N        1      0      0      0       0.000     1.50
    CG       2      0      0      0       0.0       2.10
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      2      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      0       0.0       0.95
    HG       2      0      0      0       0.0       0.95
 35   HPU     13    0    T    F    F
    N        1      0      0      0       0.000     1.50
    CD2      2      0      0      0       0.0       2.10
    CA       2      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       2      2      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      0       0.0       0.95
    CG       2      0      0      0       0.0       2.10
    OD1      2      2      0      0      -0.490     1.40
    HG       2      0      0      0       0.0       0.95
    HD2      2      0      0      0       0.0       0.95
    HD1      2      0      0      0       0.490     0.95
 36   TY-     19    0    T    T    T
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      1       0.0       2.10
    HA       1      0      0      1       0.0       0.95
    CB       2      0      0      1       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      1       0.0       0.95
    CG       2      0      0      1      -0.150     2.10
    CD1      2      0      0      1      -0.195     1.70
    CD2      2      0      0      1      -0.195     1.70
    HD1      2      0      0      1       0.125     0.95
    CE1      2      0      0      1      -0.195     1.70
    CE2      2      0      0      1      -0.195     1.70
    HD2      2      0      0      1       0.125     0.95
    HE1      2      0      0      1       0.125     0.95
    CZ       2      2      0      1      -0.070     1.70
    HE2      2      0      0      1       0.125     0.95
    OH       2      0      0      1      -0.500     1.40
 37   ABU     10    0    F    F    F
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      1       0.0       2.10
    HA       1      0      0      1       0.0       0.95
    CB       2      0      0      1       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      1       0.0       0.95
    CG       2      0      0      1       0.0       2.10
    HG       2      0      0      1       0.0       0.95
 38   AIB     10    0    F    F    F
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      1       0.0       2.10
    HA       1      0      0      1       0.0       0.95
    CB2      2      0      0      1       0.0       2.10
    CB       2      0      0      1       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      1       0.0       0.95
    HB2      2      0      0      1       0.0       0.95
 50   CY-      9    0    T    T    T
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       2      1      0      1       0.0       2.10
    HA       1      0      0      1       0.0       0.95
    CB       2      0      0      1      -0.320     2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    HB       2      0      0      1       0.050     0.95
    SG       2      2      0      1      -0.780     1.85
  1   H2N      7    1    T    T    F 
    N        1      0      0      0      -0.780     1.50
    H2       1      0      0      0       0.390     0.95
    CA       0      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       0      0      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
  2   H3N      7    1    T    T    T
    N        1      0      1      0       0.175     1.50
    H3       1      0      1      0       0.275     0.95
    CA       1      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       1      0      0      0       0.0       2.10
    C        0      0      0      0       0.550     1.70
    O        0      0      0      0      -0.550     1.40
  3   CH3      2    0    F    F    F
    HC       1      0      0      0       0.000     0.95
    C        1      1      0      0       0.000     2.10
  4   ACE      4    0    T    F    F
    HC       1      0      0      0       0.000     0.95
    CA       1      1      0      0       0.000     2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
 11   CXH      9    1    T    T    F 
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
    OT       1      0      0      0      -0.490     1.40
    HT       1      0      0      0       0.490     0.95
    N        1      0      0      0      -0.400     1.50
    HN       1      0      0      0       0.400     0.95
    CA       0      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       0      0      0      0       0.0       2.10
 12   OCC      8    1    T    T    T
    C        1      0      1      0       0.100     1.70
    O        1      0      1      0      -0.550     1.40
    OT       1      0      1      0      -0.550     1.40
    N        0      0      0      0      -0.400     1.50
    HN       0      0      0      0       0.400     0.95
    CA       1      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       1      0      0      0       0.0       2.10
 13   CCC      2    0    F    F    F
    CA       1      1      0      0       0.000     2.10
    HC       1      0      0      0       0.000     0.95
 14   NCC      7    1    T    F    F
    N        1      0      0      0      -0.780     1.50
    H2       1      0      0      0       0.390     0.95
    CA       0      1      0      0       0.0       2.10
    HA       1      0      0      0       0.0       0.95
    CB       0      0      0      0       0.0       2.10
    C        1      0      0      0       0.550     1.70
    O        1      0      0      0      -0.550     1.40
 15   NME      4    0    T    F    F
    N        1      0      0      0      -0.780     1.50
    H        1      0      0      0       0.390     0.95
    CA       0      1      0      0       0.0       2.10
    HC       1      0      0      0       0.0       0.95
