*HEADER    MEMBRANE PROTEIN INHIBITOR              02-MAY-09   2WH9
*TITLE     SOLUTION STRUCTURE OF GXTX-1E
*COMPND    MOL_ID: 1;
*COMPND   2 MOLECULE: GUANGXITOXIN-1EGXTX-1E;
*COMPND   3 CHAIN: A;
*COMPND   4 SYNONYM: GXTX-1E, GXTX1E
*SOURCE    MOL_ID: 1;
*SOURCE   2 SYNTHETIC: YES;
*SOURCE   3 ORGANISM_SCIENTIFIC: PLESIOPHRICTUS GUANGXIENSIS;
*SOURCE   4 ORGANISM_TAXID: 378181
*KEYWDS    MEMBRANE PROTEIN INHIBITOR, POTASSIUM CHANNEL INHIBITOR,
*KEYWDS   2 IONIC CHANNEL INHIBITOR, KNOTTIN, SECRETED
*EXPDTA    SOLUTION NMR
*AUTHOR    S.K.LEE,H.H.JUNG,J.Y.LEE,C.W.LEE,J.I.KIM
*REVDAT   1   05-MAY-09 2WH9    0




assign (resid   22 and name HA   ) (resid   23 and name HN   )   2.98   2.98   0.00
assign (resid    8 and name HN   ) (resid   32 and name HA   )   4.49   4.49   0.00
assign (resid   22 and name HA   ) (resid   33 and name HD*  )   5.44   5.44   0.00
assign (resid    7 and name HE*  ) (resid   32 and name HA   )   5.10   5.10   0.00
assign (resid   32 and name HA   ) (resid   32 and name HD21 )   5.50   5.50   0.00
assign (resid    7 and name HD*  ) (resid   32 and name HA   )   3.90   3.90   0.00
assign (resid   22 and name HA   ) (resid   22 and name HD*  )   3.43   3.43   0.00
assign (resid   22 and name HD*  ) (resid   32 and name HA   )   3.70   3.70   0.00
assign (resid   30 and name HA   ) (resid   31 and name HN   )   2.76   2.76   0.00
assign (resid   32 and name HA   ) (resid   33 and name HN   )   3.18   3.18   0.00
assign (resid   11 and name HN   ) (resid   30 and name HA   )   3.69   3.69   0.00
assign (resid    9 and name HN   ) (resid   30 and name HA   )   4.31   4.31   0.00
assign (resid    9 and name HN   ) (resid   31 and name HA   )   4.73   4.73   0.00
assign (resid   24 and name HN   ) (resid   31 and name HA   )   5.50   5.50   0.00
assign (resid   31 and name HA   ) (resid   32 and name HN   )   2.85   2.85   0.00
assign (resid   25 and name HN   ) (resid   31 and name HA   )   3.81   3.81   0.00
assign (resid   33 and name HA   ) (resid   33 and name HD*  )   3.58   3.58   0.00
assign (resid   24 and name HA   ) (resid   32 and name HN   )   4.25   4.25   0.00
assign (resid   24 and name HA   ) (resid   25 and name HN   )   2.86   2.86   0.00
assign (resid   24 and name HA   ) (resid   30 and name HN   )   5.29   5.29   0.00
assign (resid    4 and name HA   ) (resid    5 and name HN   )   3.18   3.18   0.00
assign (resid   12 and name HN   ) (resid   15 and name HA   )   5.50   5.50   0.00
assign (resid   24 and name HA   ) (resid   31 and name HN   )   5.50   5.50   0.00
assign (resid    4 and name HA   ) (resid   17 and name HN   )   5.50   5.50   0.00
assign (resid    4 and name HA   ) (resid   19 and name HN   )   5.27   5.27   0.00
assign (resid    5 and name HN   ) (resid   19 and name HA   )   4.70   4.70   0.00
assign (resid   28 and name HA   ) (resid   30 and name HN   )   4.79   4.79   0.00
assign (resid   19 and name HA   ) (resid   22 and name HD*  )   5.50   5.50   0.00
assign (resid   11 and name HA   ) (resid   12 and name HN   )   3.34   3.34   0.00
assign (resid   10 and name HA   ) (resid   11 and name HN   )   2.71   2.71   0.00
assign (resid   10 and name HA   ) (resid   30 and name HN   )   5.48   5.48   0.00
assign (resid   18 and name HA   ) (resid   19 and name HN   )   3.30   3.30   0.00
assign (resid    5 and name HN   ) (resid   18 and name HA   )   3.25   3.25   0.00
assign (resid   18 and name HA   ) (resid   22 and name HD*  )   5.50   5.50   0.00
assign (resid   25 and name HA   ) (resid   27 and name HN   )   4.66   4.66   0.00
assign (resid   23 and name HA   ) (resid   24 and name HN   )   2.86   2.86   0.00
assign (resid    9 and name HA   ) (resid   10 and name HN   )   3.09   3.09   0.00
assign (resid    9 and name HA   ) (resid    9 and name HD1  )   3.96   3.96   0.00
assign (resid   16 and name HA   ) (resid   17 and name HN   )   2.80   2.80   0.00
assign (resid   25 and name HN   ) (resid   25 and name HB2  )   3.69   3.69   0.00
assign (resid   25 and name HB2  ) (resid   32 and name HD21 )   5.50   5.50   0.00
assign (resid   20 and name HA   ) (resid   21 and name HN   )   3.51   3.51   0.00
assign (resid   17 and name HA   ) (resid   18 and name HN   )   2.85   2.85   0.00
assign (resid   23 and name HN   ) (resid   34 and name HD1  )   5.04   5.04   0.00
assign (resid   33 and name HD*  ) (resid   34 and name HD1  )   4.57   4.57   0.00
assign (resid   22 and name HD*  ) (resid   34 and name HD1  )   5.50   5.50   0.00
assign (resid   25 and name HN   ) (resid   26 and name HD2  )   5.12   5.12   0.00
assign (resid   33 and name HD*  ) (resid   34 and name HD2  )   4.20   4.20   0.00
assign (resid   13 and name HA   ) (resid   14 and name HN   )   2.73   2.73   0.00
assign (resid   12 and name HN   ) (resid   13 and name HA   )   5.50   5.50   0.00
assign (resid   33 and name HN   ) (resid   34 and name HD2  )   5.50   5.50   0.00
assign (resid   13 and name HA   ) (resid   15 and name HN   )   3.99   3.99   0.00
assign (resid    5 and name HA2  ) (resid    9 and name HD1  )   5.50   5.50   0.00
assign (resid   19 and name HN   ) (resid   20 and name HD2  )   5.16   5.16   0.00
assign (resid   15 and name HN   ) (resid   16 and name HD2  )   5.32   5.32   0.00
assign (resid   25 and name HN   ) (resid   26 and name HD1  )   5.12   5.12   0.00
assign (resid    6 and name HA2  ) (resid   22 and name HN   )   5.50   5.50   0.00
assign (resid    6 and name HA2  ) (resid    7 and name HN   )   3.39   3.39   0.00
assign (resid    6 and name HA2  ) (resid    9 and name HD1  )   5.50   5.50   0.00
assign (resid    6 and name HA2  ) (resid   22 and name HE*  )   3.56   3.56   0.00
assign (resid    6 and name HA2  ) (resid   22 and name HD*  )   4.55   4.55   0.00
assign (resid   25 and name HN   ) (resid   29 and name HA2  )   5.50   5.50   0.00
assign (resid    8 and name HA   ) (resid   31 and name HN   )   4.08   4.08   0.00
assign (resid   19 and name HN   ) (resid   20 and name HD1  )   5.50   5.50   0.00
assign (resid   20 and name HD1  ) (resid   21 and name HN   )   5.14   5.14   0.00
assign (resid    8 and name HA   ) (resid    8 and name HD1  )   3.62   3.62   0.00
assign (resid   15 and name HN   ) (resid   16 and name HD1  )   5.32   5.32   0.00
assign (resid    5 and name HA1  ) (resid    9 and name HD1  )   5.50   5.50   0.00
assign (resid   19 and name HN   ) (resid   19 and name HB2  )   3.92   3.92   0.00
assign (resid   19 and name HB2  ) (resid   22 and name HN   )   5.50   5.50   0.00
assign (resid   19 and name HB2  ) (resid   21 and name HN   )   5.50   5.50   0.00
assign (resid   19 and name HB2  ) (resid   22 and name HD*  )   3.42   3.42   0.00
assign (resid   19 and name HB2  ) (resid   22 and name HE*  )   4.40   4.40   0.00
assign (resid   33 and name HN   ) (resid   33 and name HB2  )   3.70   3.70   0.00
assign (resid   31 and name HB2  ) (resid   32 and name HN   )   4.66   4.66   0.00
assign (resid    8 and name HN   ) (resid   31 and name HB2  )   4.72   4.72   0.00
assign (resid    9 and name HN   ) (resid   31 and name HB2  )   3.17   3.17   0.00
assign (resid   22 and name HD*  ) (resid   31 and name HB2  )   5.46   5.46   0.00
assign (resid    9 and name HB1  ) (resid   10 and name HN   )   3.90   3.90   0.00
assign (resid    5 and name HN   ) (resid    9 and name HB1  )   5.49   5.49   0.00
assign (resid   24 and name HN   ) (resid   24 and name HB1  )   3.14   3.14   0.00
assign (resid   24 and name HB1  ) (resid   25 and name HN   )   4.51   4.51   0.00
assign (resid   28 and name HB1  ) (resid   29 and name HN   )   3.90   3.90   0.00
assign (resid   28 and name HN   ) (resid   28 and name HB1  )   3.88   3.88   0.00
assign (resid   28 and name HB1  ) (resid   28 and name HD1  )   3.86   3.86   0.00
assign (resid   22 and name HB1  ) (resid   32 and name HN   )   4.05   4.05   0.00
assign (resid   22 and name HB1  ) (resid   23 and name HN   )   3.39   3.39   0.00
assign (resid   22 and name HN   ) (resid   22 and name HB1  )   4.06   4.06   0.00
assign (resid   18 and name HB1  ) (resid   19 and name HN   )   3.69   3.69   0.00
assign (resid    4 and name HB2  ) (resid    5 and name HN   )   3.91   3.91   0.00
assign (resid    5 and name HN   ) (resid   18 and name HB1  )   4.13   4.13   0.00
assign (resid   18 and name HN   ) (resid   18 and name HB1  )   3.95   3.95   0.00
assign (resid   18 and name HB1  ) (resid   22 and name HN   )   5.11   5.11   0.00
assign (resid   18 and name HB1  ) (resid   22 and name HD*  )   4.80   4.80   0.00
assign (resid   32 and name HN   ) (resid   32 and name HB2  )   3.95   3.95   0.00
assign (resid   32 and name HB2  ) (resid   33 and name HN   )   3.90   3.90   0.00
assign (resid    9 and name HN   ) (resid    9 and name HB2  )   3.09   3.09   0.00
assign (resid    7 and name HA   ) (resid    8 and name HN   )   3.46   3.46   0.00
assign (resid    7 and name HA   ) (resid    7 and name HE*  )   4.64   4.64   0.00
assign (resid    7 and name HA   ) (resid    7 and name HD*  )   3.37   3.37   0.00
assign (resid    7 and name HA   ) (resid   22 and name HD*  )   4.67   4.67   0.00
assign (resid    7 and name HA   ) (resid   22 and name HE*  )   4.64   4.64   0.00
assign (resid    4 and name HB1  ) (resid    5 and name HN   )   3.91   3.91   0.00
assign (resid   24 and name HN   ) (resid   24 and name HB2  )   3.21   3.21   0.00
assign (resid   24 and name HB2  ) (resid   25 and name HN   )   4.50   4.50   0.00
assign (resid    6 and name HA1  ) (resid    9 and name HE1  )   5.50   5.50   0.00
assign (resid    6 and name HA1  ) (resid    8 and name HN   )   5.50   5.50   0.00
assign (resid   33 and name HN   ) (resid   33 and name HB1  )   3.62   3.62   0.00
assign (resid    6 and name HA1  ) (resid    7 and name HN   )   3.33   3.33   0.00
assign (resid    6 and name HA1  ) (resid    9 and name HD1  )   3.97   3.97   0.00
assign (resid    7 and name HE*  ) (resid   33 and name HB1  )   5.50   5.50   0.00
assign (resid    6 and name HA1  ) (resid   22 and name HD*  )   5.14   5.14   0.00
assign (resid   22 and name HD*  ) (resid   33 and name HB1  )   5.50   5.50   0.00
assign (resid    6 and name HA1  ) (resid   22 and name HE*  )   4.28   4.28   0.00
assign (resid    7 and name HD*  ) (resid   33 and name HB1  )   5.50   5.50   0.00
assign (resid    7 and name HN   ) (resid    7 and name HB2  )   3.27   3.27   0.00
assign (resid   28 and name HB2  ) (resid   29 and name HN   )   4.03   4.03   0.00
assign (resid   28 and name HN   ) (resid   28 and name HB2  )   3.56   3.56   0.00
assign (resid   28 and name HB2  ) (resid   30 and name HN   )   3.99   3.99   0.00
assign (resid    7 and name HN   ) (resid    7 and name HB1  )   3.27   3.27   0.00
assign (resid   19 and name HN   ) (resid   22 and name HB2  )   5.36   5.36   0.00
assign (resid   32 and name HN   ) (resid   32 and name HB1  )   3.95   3.95   0.00
assign (resid   22 and name HB2  ) (resid   23 and name HN   )   3.67   3.67   0.00
assign (resid   32 and name HB1  ) (resid   33 and name HN   )   3.90   3.90   0.00
assign (resid   22 and name HN   ) (resid   22 and name HB2  )   3.53   3.53   0.00
assign (resid   35 and name HN   ) (resid   35 and name HG*  )   4.46   4.46   0.00
assign (resid   18 and name HB2  ) (resid   19 and name HN   )   4.43   4.43   0.00
assign (resid   18 and name HB2  ) (resid   23 and name HN   )   5.50   5.50   0.00
assign (resid   18 and name HN   ) (resid   18 and name HB2  )   3.32   3.32   0.00
assign (resid   18 and name HB2  ) (resid   22 and name HN   )   4.37   4.37   0.00
assign (resid   18 and name HB2  ) (resid   22 and name HD*  )   5.07   5.07   0.00
assign (resid    3 and name HG*  ) (resid    4 and name HN   )   5.29   5.29   0.00
assign (resid   19 and name HN   ) (resid   19 and name HB1  )   3.69   3.69   0.00
assign (resid   19 and name HB1  ) (resid   22 and name HE*  )   4.24   4.24   0.00
assign (resid    5 and name HN   ) (resid   19 and name HB1  )   5.50   5.50   0.00
assign (resid    5 and name HN   ) (resid   31 and name HB1  )   5.50   5.50   0.00
assign (resid   19 and name HB1  ) (resid   22 and name HD*  )   3.22   3.22   0.00
assign (resid   31 and name HB1  ) (resid   32 and name HN   )   4.11   4.11   0.00
assign (resid   23 and name HN   ) (resid   31 and name HB1  )   4.67   4.67   0.00
assign (resid   31 and name HN   ) (resid   31 and name HB1  )   3.84   3.84   0.00
assign (resid    9 and name HN   ) (resid   31 and name HB1  )   4.18   4.18   0.00
assign (resid   26 and name HB2  ) (resid   27 and name HN   )   4.10   4.10   0.00
assign (resid    5 and name HN   ) (resid   16 and name HB2  )   5.50   5.50   0.00
assign (resid   16 and name HB2  ) (resid   17 and name HN   )   3.73   3.73   0.00
assign (resid   34 and name HB2  ) (resid   35 and name HN   )   4.45   4.45   0.00
assign (resid   16 and name HG2  ) (resid   17 and name HN   )   5.50   5.50   0.00
assign (resid    3 and name HB2  ) (resid    4 and name HN   )   4.81   4.81   0.00
assign (resid   23 and name HB   ) (resid   24 and name HN   )   3.34   3.34   0.00
assign (resid    3 and name HB1  ) (resid    4 and name HN   )   4.81   4.81   0.00
assign (resid   20 and name HG*  ) (resid   21 and name HN   )   4.67   4.67   0.00
assign (resid   34 and name HB1  ) (resid   35 and name HN   )   4.45   4.45   0.00
assign (resid   16 and name HG1  ) (resid   17 and name HN   )   5.50   5.50   0.00
assign (resid   26 and name HB1  ) (resid   27 and name HN   )   4.15   4.15   0.00
assign (resid   15 and name HN   ) (resid   15 and name HB2  )   3.65   3.65   0.00
assign (resid   12 and name HN   ) (resid   15 and name HB2  )   4.16   4.16   0.00
assign (resid   16 and name HB1  ) (resid   17 and name HN   )   4.03   4.03   0.00
assign (resid   10 and name HB1  ) (resid   11 and name HN   )   3.77   3.77   0.00
assign (resid   10 and name HN   ) (resid   10 and name HB1  )   3.71   3.71   0.00
assign (resid   14 and name HN   ) (resid   15 and name HB1  )   5.50   5.50   0.00
assign (resid   12 and name HN   ) (resid   15 and name HB1  )   3.63   3.63   0.00
assign (resid   15 and name HN   ) (resid   15 and name HB1  )   3.82   3.82   0.00
assign (resid   10 and name HB2  ) (resid   11 and name HN   )   4.64   4.64   0.00
assign (resid   10 and name HN   ) (resid   10 and name HB2  )   3.30   3.30   0.00
assign (resid   27 and name HN   ) (resid   27 and name HB2  )   3.71   3.71   0.00
assign (resid   27 and name HB2  ) (resid   28 and name HN   )   4.02   4.02   0.00
assign (resid   10 and name HD*  ) (resid   11 and name HN   )   5.21   5.21   0.00
assign (resid   10 and name HN   ) (resid   10 and name HD*  )   4.17   4.17   0.00
assign (resid   17 and name HB*  ) (resid   18 and name HN   )   3.28   3.28   0.00
assign (resid   17 and name HN   ) (resid   17 and name HB*  )   2.91   2.91   0.00
assign (resid   25 and name HN   ) (resid   25 and name HB1  )   3.69   3.69   0.00
assign (resid   25 and name HB1  ) (resid   32 and name HD21 )   5.50   5.50   0.00
assign (resid   10 and name HN   ) (resid   10 and name HG*  )   4.08   4.08   0.00
assign (resid   10 and name HG*  ) (resid   11 and name HN   )   4.68   4.68   0.00
assign (resid   27 and name HD*  ) (resid   28 and name HE1  )   5.50   5.50   0.00
assign (resid   27 and name HN   ) (resid   27 and name HD*  )   5.50   5.50   0.00
assign (resid   27 and name HN   ) (resid   27 and name HB1  )   3.71   3.71   0.00
assign (resid   13 and name HB*  ) (resid   14 and name HN   )   3.83   3.83   0.00
assign (resid   13 and name HN   ) (resid   13 and name HB*  )   4.00   4.00   0.00
assign (resid   21 and name HB*  ) (resid   22 and name HN   )   3.99   3.99   0.00
assign (resid   21 and name HN   ) (resid   21 and name HB*  )   3.28   3.28   0.00
assign (resid   27 and name HB1  ) (resid   28 and name HN   )   4.02   4.02   0.00
assign (resid   21 and name HB*  ) (resid   33 and name HE*  )   4.37   4.37   0.00
assign (resid   21 and name HB*  ) (resid   22 and name HD*  )   4.83   4.83   0.00
assign (resid   21 and name HB*  ) (resid   22 and name HE*  )   4.53   4.53   0.00
assign (resid   29 and name HN   ) (resid   30 and name HG   )   5.35   5.35   0.00
assign (resid   10 and name HZ*  ) (resid   30 and name HG   )   3.80   3.80   0.00
assign (resid   30 and name HG   ) (resid   31 and name HN   )   5.20   5.20   0.00
assign (resid   30 and name HN   ) (resid   30 and name HG   )   3.87   3.87   0.00
assign (resid   21 and name HD*  ) (resid   22 and name HE*  )   5.50   5.50   0.00
assign (resid   21 and name HD*  ) (resid   22 and name HN   )   4.91   4.91   0.00
assign (resid   21 and name HN   ) (resid   21 and name HD*  )   4.06   4.06   0.00
assign (resid   23 and name HG1* ) (resid   32 and name HN   )   5.50   5.50   0.00
assign (resid   23 and name HN   ) (resid   23 and name HG1* )   3.98   3.98   0.00
assign (resid   23 and name HG1* ) (resid   24 and name HN   )   4.02   4.02   0.00
assign (resid   21 and name HG*  ) (resid   22 and name HN   )   4.78   4.78   0.00
assign (resid   21 and name HG*  ) (resid   22 and name HD*  )   5.50   5.50   0.00
assign (resid   21 and name HN   ) (resid   21 and name HG*  )   4.16   4.16   0.00
assign (resid   21 and name HG*  ) (resid   22 and name HE*  )   5.50   5.50   0.00
assign (resid   30 and name HB1  ) (resid   31 and name HN   )   3.99   3.99   0.00
assign (resid   30 and name HN   ) (resid   30 and name HB1  )   3.96   3.96   0.00
assign (resid   23 and name HG2* ) (resid   24 and name HN   )   4.02   4.02   0.00
assign (resid   25 and name HN   ) (resid   30 and name HB1  )   5.50   5.50   0.00
assign (resid    8 and name HD1  ) (resid   30 and name HB1  )   5.01   5.01   0.00
assign (resid   27 and name HG2  ) (resid   28 and name HE1  )   4.81   4.81   0.00
assign (resid   23 and name HG2* ) (resid   32 and name HN   )   5.50   5.50   0.00
assign (resid   23 and name HN   ) (resid   23 and name HG2* )   3.98   3.98   0.00
assign (resid   27 and name HN   ) (resid   27 and name HG2  )   4.78   4.78   0.00
assign (resid   10 and name HZ*  ) (resid   30 and name HB1  )   5.50   5.50   0.00
assign (resid   27 and name HG2  ) (resid   28 and name HD1  )   5.29   5.29   0.00
assign (resid   30 and name HB2  ) (resid   31 and name HN   )   4.03   4.03   0.00
assign (resid   11 and name HN   ) (resid   30 and name HB2  )   5.50   5.50   0.00
assign (resid    9 and name HN   ) (resid   30 and name HB2  )   5.13   5.13   0.00
assign (resid   30 and name HN   ) (resid   30 and name HB2  )   4.00   4.00   0.00
assign (resid    8 and name HD1  ) (resid   30 and name HB2  )   5.19   5.19   0.00
assign (resid   27 and name HG1  ) (resid   28 and name HE1  )   4.81   4.81   0.00
assign (resid   27 and name HN   ) (resid   27 and name HG1  )   4.78   4.78   0.00
assign (resid   27 and name HG1  ) (resid   28 and name HD1  )   5.29   5.29   0.00
assign (resid    8 and name HE1  ) (resid   30 and name HD2* )   5.49   5.49   0.00
assign (resid   30 and name HD2* ) (resid   31 and name HN   )   4.48   4.48   0.00
assign (resid   11 and name HN   ) (resid   30 and name HD2* )   4.36   4.36   0.00
assign (resid    9 and name HN   ) (resid   30 and name HD2* )   5.02   5.02   0.00
assign (resid   10 and name HN   ) (resid   30 and name HD2* )   4.72   4.72   0.00
assign (resid   10 and name HZ*  ) (resid   30 and name HD2* )   5.01   5.01   0.00
assign (resid    8 and name HZ2  ) (resid   30 and name HD2* )   5.20   5.20   0.00
assign (resid   30 and name HD2* ) (resid   32 and name HD21 )   5.50   5.50   0.00
assign (resid    8 and name HH2  ) (resid   30 and name HD2* )   4.35   4.35   0.00
assign (resid   30 and name HN   ) (resid   30 and name HD2* )   4.61   4.61   0.00
assign (resid    8 and name HD1  ) (resid   30 and name HD2* )   5.05   5.05   0.00
assign (resid    8 and name HE1  ) (resid   30 and name HD1* )   4.79   4.79   0.00
assign (resid   30 and name HD1* ) (resid   31 and name HN   )   5.18   5.18   0.00
assign (resid   11 and name HN   ) (resid   30 and name HD1* )   5.50   5.50   0.00
assign (resid   29 and name HN   ) (resid   30 and name HD1* )   5.50   5.50   0.00
assign (resid   10 and name HZ*  ) (resid   30 and name HD1* )   3.91   3.91   0.00
assign (resid   30 and name HD1* ) (resid   32 and name HD22 )   5.42   5.42   0.00
assign (resid   28 and name HD1  ) (resid   30 and name HD1* )   4.90   4.90   0.00
assign (resid    8 and name HZ2  ) (resid   30 and name HD1* )   4.45   4.45   0.00
assign (resid   30 and name HD1* ) (resid   32 and name HD21 )   4.90   4.90   0.00
assign (resid    8 and name HH2  ) (resid   30 and name HD1* )   4.24   4.24   0.00
assign (resid   30 and name HN   ) (resid   30 and name HD1* )   4.20   4.20   0.00
assign (resid    8 and name HD1  ) (resid   30 and name HD1* )   4.65   4.65   0.00
assign (resid    8 and name HA   ) (resid   30 and name HA   )   5.50   5.50   0.00
assign (resid    8 and name HA   ) (resid   32 and name HA   )   5.50   5.50   0.00
assign (resid   30 and name HA   ) (resid   30 and name HG   )   4.00   4.00   0.00
assign (resid   30 and name HA   ) (resid   30 and name HD2* )   3.26   3.26   0.00
assign (resid   30 and name HA   ) (resid   30 and name HD1* )   4.61   4.61   0.00
assign (resid   29 and name HA1  ) (resid   30 and name HA   )   4.74   4.74   0.00
assign (resid   10 and name HG*  ) (resid   30 and name HA   )   4.79   4.79   0.00
assign (resid   33 and name HA   ) (resid   34 and name HD1  )   3.61   3.61   0.00
assign (resid   33 and name HA   ) (resid   34 and name HD2  )   3.40   3.40   0.00
assign (resid   15 and name HA   ) (resid   16 and name HD2  )   3.39   3.39   0.00
assign (resid   15 and name HA   ) (resid   16 and name HD1  )   3.39   3.39   0.00
assign (resid   15 and name HA   ) (resid   15 and name HD2  )   4.49   4.49   0.00
assign (resid   15 and name HA   ) (resid   15 and name HD1  )   4.49   4.49   0.00
assign (resid    4 and name HA   ) (resid   16 and name HB2  )   4.18   4.18   0.00
assign (resid   15 and name HA   ) (resid   16 and name HB1  )   5.07   5.07   0.00
assign (resid    4 and name HA   ) (resid   16 and name HB1  )   5.50   5.50   0.00
assign (resid   19 and name HA   ) (resid   20 and name HD2  )   3.68   3.68   0.00
assign (resid   19 and name HA   ) (resid   20 and name HD1  )   3.79   3.79   0.00
assign (resid   19 and name HA   ) (resid   20 and name HG*  )   5.50   5.50   0.00
assign (resid   11 and name HA   ) (resid   15 and name HB2  )   4.12   4.12   0.00
assign (resid   11 and name HA   ) (resid   15 and name HB1  )   3.59   3.59   0.00
assign (resid   10 and name HA   ) (resid   10 and name HD*  )   4.38   4.38   0.00
assign (resid   10 and name HA   ) (resid   10 and name HG*  )   3.62   3.62   0.00
assign (resid   10 and name HA   ) (resid   30 and name HB2  )   5.05   5.05   0.00
assign (resid   10 and name HA   ) (resid   30 and name HD2* )   3.39   3.39   0.00
assign (resid    5 and name HA2  ) (resid   18 and name HA   )   4.36   4.36   0.00
assign (resid   18 and name HA   ) (resid   22 and name HB2  )   5.27   5.27   0.00
assign (resid    5 and name HA1  ) (resid   18 and name HA   )   4.36   4.36   0.00
assign (resid   25 and name HA   ) (resid   26 and name HD2  )   3.47   3.47   0.00
assign (resid   25 and name HA   ) (resid   26 and name HD1  )   3.47   3.47   0.00
assign (resid   25 and name HA   ) (resid   26 and name HB2  )   5.50   5.50   0.00
assign (resid   25 and name HA   ) (resid   26 and name HB1  )   4.94   4.94   0.00
assign (resid   23 and name HA   ) (resid   24 and name HB2  )   4.72   4.72   0.00
assign (resid   23 and name HA   ) (resid   23 and name HG1* )   4.06   4.06   0.00
assign (resid   23 and name HA   ) (resid   23 and name HG2* )   4.06   4.06   0.00
assign (resid    9 and name HA   ) (resid   10 and name HB2  )   5.04   5.04   0.00
assign (resid    9 and name HA   ) (resid   10 and name HG*  )   5.19   5.19   0.00
assign (resid    9 and name HA   ) (resid   30 and name HD2* )   5.50   5.50   0.00
assign (resid   23 and name HB   ) (resid   34 and name HA   )   5.50   5.50   0.00
assign (resid   23 and name HG1* ) (resid   34 and name HA   )   4.25   4.25   0.00
assign (resid   23 and name HG2* ) (resid   34 and name HA   )   4.25   4.25   0.00
assign (resid   16 and name HA   ) (resid   17 and name HB*  )   4.64   4.64   0.00
assign (resid   26 and name HA   ) (resid   27 and name HA   )   4.83   4.83   0.00
assign (resid   33 and name HB2  ) (resid   34 and name HD1  )   4.69   4.69   0.00
assign (resid   23 and name HG1* ) (resid   34 and name HD1  )   5.50   5.50   0.00
assign (resid   23 and name HG2* ) (resid   34 and name HD1  )   5.50   5.50   0.00
assign (resid   33 and name HB2  ) (resid   34 and name HD2  )   3.75   3.75   0.00
assign (resid   33 and name HB1  ) (resid   34 and name HD2  )   2.51   2.51   0.00
assign (resid   13 and name HA   ) (resid   13 and name HB*  )   2.94   2.94   0.00
assign (resid    5 and name HA2  ) (resid    9 and name HB1  )   4.38   4.38   0.00
assign (resid   21 and name HA   ) (resid   21 and name HD*  )   3.68   3.68   0.00
assign (resid   19 and name HB2  ) (resid   20 and name HD2  )   3.57   3.57   0.00
assign (resid   19 and name HB1  ) (resid   20 and name HD2  )   3.67   3.67   0.00
assign (resid   15 and name HB1  ) (resid   16 and name HD2  )   4.01   4.01   0.00
assign (resid   27 and name HA   ) (resid   27 and name HD*  )   4.61   4.61   0.00
assign (resid   29 and name HA2  ) (resid   30 and name HB2  )   5.40   5.40   0.00
assign (resid    8 and name HA   ) (resid   31 and name HB2  )   4.38   4.38   0.00
assign (resid    8 and name HA   ) (resid   30 and name HG   )   5.50   5.50   0.00
assign (resid    8 and name HA   ) (resid   30 and name HB1  )   4.49   4.49   0.00
assign (resid    8 and name HA   ) (resid   30 and name HB2  )   4.02   4.02   0.00
assign (resid    8 and name HA   ) (resid   30 and name HD2* )   4.34   4.34   0.00
assign (resid    7 and name HA   ) (resid    8 and name HA   )   4.71   4.71   0.00
assign (resid   19 and name HB1  ) (resid   20 and name HD1  )   3.51   3.51   0.00
assign (resid   15 and name HB1  ) (resid   16 and name HD1  )   4.01   4.01   0.00
assign (resid    8 and name HA   ) (resid   30 and name HD1* )   4.95   4.95   0.00
assign (resid    5 and name HA1  ) (resid    9 and name HB1  )   4.38   4.38   0.00
assign (resid   18 and name HB1  ) (resid   19 and name HB2  )   4.80   4.80   0.00
assign (resid   19 and name HB2  ) (resid   20 and name HG*  )   5.50   5.50   0.00
assign (resid   11 and name HB1  ) (resid   15 and name HB1  )   4.91   4.91   0.00
assign (resid   11 and name HB2  ) (resid   15 and name HB1  )   4.91   4.91   0.00
assign (resid   23 and name HB   ) (resid   24 and name HB1  )   4.71   4.71   0.00
assign (resid   28 and name HB1  ) (resid   30 and name HG   )   4.40   4.40   0.00
assign (resid   28 and name HB1  ) (resid   30 and name HB2  )   4.74   4.74   0.00
assign (resid   28 and name HB1  ) (resid   30 and name HD2* )   5.45   5.45   0.00
assign (resid   28 and name HB1  ) (resid   30 and name HD1* )   4.14   4.14   0.00
assign (resid   22 and name HB1  ) (resid   31 and name HB1  )   3.38   3.38   0.00
assign (resid   10 and name HB2  ) (resid   10 and name HE*  )   4.04   4.04   0.00
assign (resid   10 and name HG*  ) (resid   10 and name HE*  )   4.05   4.05   0.00
assign (resid   10 and name HB2  ) (resid   15 and name HE*  )   4.21   4.21   0.00
assign (resid   21 and name HB*  ) (resid   21 and name HE*  )   5.50   5.50   0.00
assign (resid   28 and name HB2  ) (resid   30 and name HG   )   5.05   5.05   0.00
assign (resid   28 and name HB2  ) (resid   30 and name HD1* )   4.73   4.73   0.00
assign (resid   22 and name HB2  ) (resid   31 and name HB1  )   3.32   3.32   0.00
assign (resid   10 and name HB1  ) (resid   10 and name HD*  )   3.45   3.45   0.00
assign (resid   10 and name HB2  ) (resid   10 and name HG*  )   2.78   2.78   0.00
assign (resid   10 and name HB2  ) (resid   30 and name HD2* )   4.43   4.43   0.00
assign (resid   10 and name HD*  ) (resid   30 and name HD2* )   2.71   2.71   0.00
assign (resid   10 and name HG*  ) (resid   30 and name HD2* )   4.89   4.89   0.00
assign (resid   21 and name HB*  ) (resid   21 and name HD*  )   3.32   3.32   0.00
assign (resid   21 and name HG*  ) (resid   21 and name HD*  )   2.70   2.70   0.00
assign (resid   30 and name HB1  ) (resid   30 and name HD1* )   3.75   3.75   0.00
assign (resid   30 and name HB1  ) (resid   30 and name HD2* )   3.73   3.73   0.00
assign (resid   30 and name HB2  ) (resid   30 and name HD2* )   3.81   3.81   0.00
assign (resid   30 and name HB2  ) (resid   30 and name HD1* )   3.85   3.85   0.00
assign (resid   23 and name HN   ) (resid   32 and name HN   )   3.56   3.56   0.00
assign (resid    5 and name HN   ) (resid   19 and name HN   )   4.21   4.21   0.00
assign (resid   18 and name HN   ) (resid   19 and name HN   )   5.50   5.50   0.00
assign (resid   31 and name HN   ) (resid   32 and name HN   )   5.50   5.50   0.00
assign (resid   32 and name HN   ) (resid   33 and name HN   )   5.50   5.50   0.00
assign (resid   17 and name HN   ) (resid   18 and name HN   )   5.34   5.34   0.00
assign (resid   25 and name HN   ) (resid   32 and name HN   )   5.09   5.09   0.00
assign (resid   24 and name HN   ) (resid   25 and name HN   )   5.50   5.50   0.00
assign (resid   13 and name HN   ) (resid   14 and name HN   )   5.23   5.23   0.00
assign (resid   12 and name HN   ) (resid   13 and name HN   )   5.50   5.50   0.00
assign (resid   22 and name HN   ) (resid   23 and name HN   )   5.27   5.27   0.00
assign (resid    8 and name HN   ) (resid    9 and name HN   )   3.88   3.88   0.00
assign (resid    9 and name HN   ) (resid   31 and name HN   )   4.86   4.86   0.00
assign (resid    4 and name HN   ) (resid    5 and name HN   )   5.50   5.50   0.00
assign (resid   10 and name HN   ) (resid   11 and name HN   )   4.70   4.70   0.00
assign (resid   14 and name HN   ) (resid   15 and name HN   )   3.45   3.45   0.00
assign (resid   12 and name HN   ) (resid   15 and name HN   )   5.50   5.50   0.00
assign (resid    7 and name HN   ) (resid    8 and name HN   )   5.01   5.01   0.00
assign (resid   33 and name HN   ) (resid   33 and name HD*  )   4.46   4.46   0.00
assign (resid   27 and name HN   ) (resid   28 and name HN   )   3.12   3.12   0.00
assign (resid   21 and name HN   ) (resid   22 and name HN   )   3.44   3.44   0.00
assign (resid    9 and name HN   ) (resid    9 and name HD1  )   4.25   4.25   0.00
assign (resid   33 and name HE*  ) (resid   33 and name HZ   )   2.40   2.40   0.00
assign (resid    7 and name HE*  ) (resid   33 and name HD*  )   5.50   5.50   0.00
assign (resid    7 and name HE*  ) (resid   33 and name HN   )   4.62   4.62   0.00
assign (resid    7 and name HE*  ) (resid   33 and name HE*  )   3.83   3.83   0.00
assign (resid    8 and name HE1  ) (resid   32 and name HD21 )   4.82   4.82   0.00
assign (resid    7 and name HD*  ) (resid   33 and name HN   )   5.45   5.45   0.00
assign (resid    7 and name HN   ) (resid    7 and name HD*  )   4.24   4.24   0.00
assign (resid    7 and name HD*  ) (resid    8 and name HN   )   4.49   4.49   0.00
assign (resid    7 and name HD*  ) (resid    7 and name HZ   )   3.83   3.83   0.00
assign (resid   25 and name HN   ) (resid   30 and name HN   )   4.07   4.07   0.00
assign (resid   29 and name HN   ) (resid   30 and name HN   )   3.75   3.75   0.00
assign (resid   19 and name HN   ) (resid   22 and name HD*  )   4.27   4.27   0.00
assign (resid    8 and name HD1  ) (resid   32 and name HN   )   5.50   5.50   0.00
assign (resid   22 and name HD*  ) (resid   32 and name HN   )   5.50   5.50   0.00
assign (resid   22 and name HD*  ) (resid   33 and name HN   )   4.33   4.33   0.00
assign (resid   22 and name HN   ) (resid   22 and name HD*  )   3.76   3.76   0.00
assign (resid   21 and name HN   ) (resid   22 and name HD*  )   5.45   5.45   0.00
assign (resid   22 and name HD*  ) (resid   33 and name HD*  )   5.50   5.50   0.00
assign (resid    7 and name HD*  ) (resid   22 and name HD*  )   4.11   4.11   0.00
assign (resid    7 and name HN   ) (resid   22 and name HE*  )   4.34   4.34   0.00
assign (resid   22 and name HE*  ) (resid   33 and name HD*  )   5.02   5.02   0.00
assign (resid   22 and name HE*  ) (resid   33 and name HE*  )   4.64   4.64   0.00
assign (resid    7 and name HD*  ) (resid   22 and name HE*  )   3.99   3.99   0.00
assign (resid   10 and name HA   ) (resid   30 and name HA   )   4.90   4.90   0.00
assign (resid   10 and name HB1  ) (resid   15 and name HE*  )   4.47   4.47   0.00
assign (resid   10 and name HE*  ) (resid   30 and name HD2* )   5.50   5.50   0.00
assign (resid   28 and name HB1  ) (resid   30 and name HB1  )   5.50   5.50   0.00
assign (resid   22 and name HB2  ) (resid   31 and name HB2  )   4.60   4.60   0.00
assign (resid    3 and name HB*  ) (resid    4 and name HN   )   4.18   4.18   0.00
assign (resid    4 and name HN   ) (resid    4 and name HB*  )   3.60   3.60   0.00
assign (resid    4 and name HA   ) (resid   16 and name HG*  )   4.88   4.88   0.00
assign (resid    4 and name HB*  ) (resid    5 and name HN   )   3.26   3.26   0.00
assign (resid    4 and name HB*  ) (resid   19 and name HN   )   4.72   4.72   0.00
assign (resid    5 and name HA*  ) (resid    9 and name HN   )   5.34   5.34   0.00
assign (resid    5 and name HA*  ) (resid    9 and name HB2  )   3.83   3.83   0.00
assign (resid    5 and name HA*  ) (resid    9 and name HB1  )   3.80   3.80   0.00
assign (resid    5 and name HA*  ) (resid   18 and name HA   )   3.78   3.78   0.00
assign (resid    5 and name HA*  ) (resid   19 and name HN   )   4.80   4.80   0.00
assign (resid    5 and name HA*  ) (resid   31 and name HN   )   5.34   5.34   0.00
assign (resid    7 and name HA   ) (resid    7 and name HB*  )   2.65   2.65   0.00
assign (resid    7 and name HB*  ) (resid    8 and name HN   )   3.49   3.49   0.00
assign (resid    7 and name HB*  ) (resid   22 and name HE*  )   3.99   3.99   0.00
assign (resid    7 and name HD*  ) (resid    8 and name HB*  )   3.77   3.77   0.00
assign (resid    7 and name HE*  ) (resid    8 and name HB*  )   5.31   5.31   0.00
assign (resid    7 and name HE*  ) (resid   32 and name HB*  )   5.34   5.34   0.00
assign (resid    8 and name HB*  ) (resid    9 and name HN   )   4.38   4.38   0.00
assign (resid    8 and name HB*  ) (resid   30 and name HB2  )   5.34   5.34   0.00
assign (resid    8 and name HB*  ) (resid   30 and name HD1* )   5.34   5.34   0.00
assign (resid    8 and name HD1  ) (resid   32 and name HB*  )   3.37   3.37   0.00
assign (resid    9 and name HN   ) (resid   32 and name HB*  )   5.34   5.34   0.00
assign (resid   11 and name HN   ) (resid   12 and name HA*  )   5.34   5.34   0.00
assign (resid   11 and name HA   ) (resid   15 and name HG*  )   4.37   4.37   0.00
assign (resid   11 and name HA   ) (resid   15 and name HD*  )   4.27   4.27   0.00
assign (resid   11 and name HB*  ) (resid   12 and name HN   )   2.88   2.88   0.00
assign (resid   12 and name HN   ) (resid   15 and name HG*  )   5.12   5.12   0.00
assign (resid   12 and name HN   ) (resid   15 and name HD*  )   5.34   5.34   0.00
assign (resid   12 and name HA*  ) (resid   13 and name HN   )   2.94   2.94   0.00
assign (resid   14 and name HN   ) (resid   15 and name HG*  )   5.34   5.34   0.00
assign (resid   14 and name HA*  ) (resid   15 and name HN   )   3.09   3.09   0.00
assign (resid   15 and name HN   ) (resid   15 and name HG*  )   4.23   4.23   0.00
assign (resid   15 and name HN   ) (resid   15 and name HD*  )   5.31   5.31   0.00
assign (resid   15 and name HN   ) (resid   16 and name HD*  )   4.64   4.64   0.00
assign (resid   15 and name HA   ) (resid   15 and name HG*  )   3.51   3.51   0.00
assign (resid   15 and name HA   ) (resid   15 and name HD*  )   3.69   3.69   0.00
assign (resid   15 and name HA   ) (resid   16 and name HG*  )   5.06   5.06   0.00
assign (resid   15 and name HA   ) (resid   16 and name HD*  )   2.95   2.95   0.00
assign (resid   15 and name HB2  ) (resid   16 and name HD*  )   4.14   4.14   0.00
assign (resid   15 and name HB1  ) (resid   16 and name HD*  )   3.42   3.42   0.00
assign (resid   15 and name HG*  ) (resid   15 and name HE*  )   3.56   3.56   0.00
assign (resid   15 and name HG*  ) (resid   16 and name HD*  )   3.63   3.63   0.00
assign (resid   15 and name HD*  ) (resid   16 and name HD*  )   5.05   5.05   0.00
assign (resid   20 and name HB*  ) (resid   21 and name HN   )   3.93   3.93   0.00
assign (resid   22 and name HA   ) (resid   23 and name HG*  )   5.44   5.44   0.00
assign (resid   22 and name HD*  ) (resid   23 and name HG*  )   5.44   5.44   0.00
assign (resid   22 and name HD*  ) (resid   32 and name HB*  )   5.34   5.34   0.00
assign (resid   23 and name HN   ) (resid   23 and name HG*  )   3.27   3.27   0.00
assign (resid   23 and name HG*  ) (resid   34 and name HA   )   3.60   3.60   0.00
assign (resid   23 and name HG*  ) (resid   34 and name HB*  )   4.02   4.02   0.00
assign (resid   24 and name HA   ) (resid   25 and name HB*  )   4.92   4.92   0.00
assign (resid   25 and name HN   ) (resid   26 and name HD*  )   4.50   4.50   0.00
assign (resid   25 and name HA   ) (resid   26 and name HD*  )   3.02   3.02   0.00
assign (resid   25 and name HB*  ) (resid   26 and name HD*  )   4.43   4.43   0.00
assign (resid   25 and name HB*  ) (resid   27 and name HN   )   4.96   4.96   0.00
assign (resid   25 and name HB*  ) (resid   28 and name HN   )   4.46   4.46   0.00
assign (resid   25 and name HB*  ) (resid   28 and name HB2  )   3.62   3.62   0.00
assign (resid   25 and name HB*  ) (resid   28 and name HD1  )   4.36   4.36   0.00
assign (resid   25 and name HB*  ) (resid   30 and name HN   )   3.83   3.83   0.00
assign (resid   25 and name HB*  ) (resid   30 and name HB1  )   5.34   5.34   0.00
assign (resid   25 and name HB*  ) (resid   32 and name HN   )   5.25   5.25   0.00
assign (resid   25 and name HB*  ) (resid   32 and name HB*  )   5.18   5.18   0.00
assign (resid   25 and name HB*  ) (resid   32 and name HD21 )   4.79   4.79   0.00
assign (resid   25 and name HB*  ) (resid   32 and name HD22 )   4.94   4.94   0.00
assign (resid   26 and name HB2  ) (resid   27 and name HB*  )   4.55   4.55   0.00
assign (resid   26 and name HG*  ) (resid   27 and name HN   )   4.07   4.07   0.00
assign (resid   26 and name HD*  ) (resid   27 and name HN   )   4.91   4.91   0.00
assign (resid   27 and name HN   ) (resid   27 and name HB*  )   3.15   3.15   0.00
assign (resid   27 and name HN   ) (resid   27 and name HG*  )   4.13   4.13   0.00
assign (resid   27 and name HA   ) (resid   27 and name HG*  )   3.67   3.67   0.00
assign (resid   27 and name HB*  ) (resid   27 and name HE*  )   4.41   4.41   0.00
assign (resid   27 and name HB*  ) (resid   28 and name HN   )   3.28   3.28   0.00
assign (resid   27 and name HB*  ) (resid   28 and name HD1  )   4.35   4.35   0.00
assign (resid   27 and name HB*  ) (resid   28 and name HE1  )   4.54   4.54   0.00
assign (resid   27 and name HG*  ) (resid   28 and name HD1  )   4.43   4.43   0.00
assign (resid   27 and name HG*  ) (resid   28 and name HZ2  )   5.34   5.34   0.00
assign (resid   30 and name HB2  ) (resid   32 and name HB*  )   4.75   4.75   0.00
assign (resid   30 and name HD1* ) (resid   32 and name HB*  )   5.34   5.34   0.00
assign (resid   32 and name HN   ) (resid   32 and name HB*  )   3.37   3.37   0.00
assign (resid   34 and name HB*  ) (resid   35 and name HN   )   3.78   3.78   0.00
assign (resid   35 and name HA   ) (resid   36 and name HD*  )   3.48   3.48   0.00

!Dihedral angle
assign (resid    7 and name C    ) (resid    8 and name N    )
       (resid    8 and name CA   ) (resid    8 and name C    )    1.0 -120.0   40.0 2
assign (resid    8 and name C    ) (resid    9 and name N    )
       (resid    9 and name CA   ) (resid    9 and name C    )    1.0 -120.0   40.0 2
assign (resid   12 and name C    ) (resid   13 and name N    )
       (resid   13 and name CA   ) (resid   13 and name C    )    1.0 -120.0   40.0 2
assign (resid   14 and name C    ) (resid   15 and name N    )
       (resid   15 and name CA   ) (resid   15 and name C    )    1.0 -120.0   40.0 2
assign (resid   16 and name C    ) (resid   17 and name N    )
       (resid   17 and name CA   ) (resid   17 and name C    )    1.0 -120.0   40.0 2
assign (resid   20 and name C    ) (resid   21 and name N    )
       (resid   21 and name CA   ) (resid   21 and name C    )    1.0 -120.0   40.0 2
assign (resid   21 and name C    ) (resid   22 and name N    )
       (resid   22 and name CA   ) (resid   22 and name C    )    1.0 -120.0   40.0 2
assign (resid   22 and name C    ) (resid   23 and name N    )
       (resid   23 and name CA   ) (resid   23 and name C    )    1.0 -120.0   40.0 2
assign (resid   23 and name C    ) (resid   24 and name N    )
       (resid   24 and name CA   ) (resid   24 and name C    )    1.0 -120.0   40.0 2
assign (resid   26 and name C    ) (resid   27 and name N    )
       (resid   27 and name CA   ) (resid   27 and name C    )    1.0 -120.0   40.0 2
assign (resid   27 and name C    ) (resid   28 and name N    )
       (resid   28 and name CA   ) (resid   28 and name C    )    1.0 -120.0   40.0 2
assign (resid   28 and name C    ) (resid   29 and name N    )
       (resid   29 and name CA   ) (resid   29 and name C    )    1.0 -120.0   40.0 2
assign (resid   29 and name C    ) (resid   30 and name N    )
       (resid   30 and name CA   ) (resid   30 and name C    )    1.0 -120.0   40.0 2
assign (resid   31 and name C    ) (resid   32 and name N    )
       (resid   32 and name CA   ) (resid   32 and name C    )    1.0 -120.0   40.0 2


set message=off echo =off end

!Disulfide bond
assign (resid  4 and name sg ) (resid 19 and name sg ) 2.02 0.02 0.02
assign (resid  4 and name cb ) (resid 19 and name sg ) 2.99 0.50 0.50
assign (resid  4 and name sg ) (resid 19 and name cb ) 2.99 0.50 0.50
assign (resid 11 and name sg ) (resid 24 and name sg ) 2.02 0.02 0.02
assign (resid 11 and name cb ) (resid 24 and name sg ) 2.99 0.50 0.50
assign (resid 11 and name sg ) (resid 24 and name cb ) 2.99 0.50 0.50
assign (resid 18 and name sg ) (resid 31 and name sg ) 2.02 0.02 0.02
assign (resid 18 and name cb ) (resid 31 and name sg ) 2.99 0.50 0.50
assign (resid 18 and name sg ) (resid 31 and name cb ) 2.99 0.50 0.50

!H-bond
assign (resid 32 and name o  ) (resid 23 and name hn ) 2.00 0.20 0.30
assign (resid 32 and name o  ) (resid 23 and name n  ) 2.70 0.40 0.60
assign (resid 23 and name o  ) (resid 32 and name hn ) 2.00 0.20 0.30
assign (resid 23 and name o  ) (resid 32 and name n  ) 2.70 0.40 0.60
assign (resid 30 and name o  ) (resid 25 and name hn ) 2.00 0.20 0.30
assign (resid 30 and name o  ) (resid 25 and name n  ) 2.70 0.40 0.60
assign (resid 31 and name o  ) (resid  9 and name hn ) 2.00 0.20 0.30
assign (resid 31 and name o  ) (resid  9 and name n  ) 2.70 0.40 0.60
assign (resid  9 and name o  ) (resid 31 and name hn ) 2.00 0.20 0.30
assign (resid  9 and name o  ) (resid 31 and name n  ) 2.70 0.40 0.60
assign (resid 29 and name o  ) (resid 11 and name hn ) 2.00 0.20 0.30
assign (resid 29 and name o  ) (resid 11 and name n  ) 2.70 0.40 0.60