*HEADER   PLANT TOXIN                             29-JUL-92   1GPS    
*COMPND   GAMMA-1-P THIONIN (NMR, 8 STRUCTURES)                       
*SOURCE   WHEAT (TRITICUM TURGIDUM)                                   
*AUTHOR   M.BRUIX,M.A.JIMENEZ,J.SANTORO,C.GONZALEZ,F.J.COLILLA,       
*AUTHOR  2 E.MENDEZ,M.RICO                                            
*REVDAT  1   31-OCT-93 1GPS    0                                      


        Distance constraints used in the calculation of the solution structure
 of gamma-1-P thionin (Triticum turgidum). (Bruix et al., july 1992.)
         Characters in colummns 10-40 indicate the atoms involved in the
 constraint (P means pseudoatoms for methilene groups. Methyl groups are
 represented by its carbon atom). The real number indicate the distance 
 constraint in angstroms.  







     Residue    1  LYS

    1    HA   1 LYS       H   2 ILE     3.00  
    2    PB   1 LYS       H   2 ILE     3.88  
    3    PG   1 LYS      PB  47 CYS     5.80  



     Residue    2  ILE

    1     H   2 ILE      HA   1 LYS     3.00  
    2     H   2 ILE      PB   1 LYS     3.88  
    3    HB   2 ILE       H   3 CYS     5.00  
    4   CG2   2 ILE       H   3 CYS     4.00  
    5   CG2   2 ILE      HA   3 CYS     5.00  
    6   CG2   2 ILE       H  45 ARG     5.00  
    7   CG2   2 ILE      HA  46 GLU     6.00  



     Residue    3  CYS

    1     H   3 CYS      HB   2 ILE     5.00  
    2     H   3 CYS     CG2   2 ILE     4.00  
    3    HA   3 CYS     CG2   2 ILE     5.00  
    4     H   3 CYS     Hb2   3 CYS     3.00  
    5     H   3 CYS       H  45 ARG     5.00  
    6    HA   3 CYS       H   4 ARG     3.00  
    7   Hb2   3 CYS       H   4 ARG     5.00  
    8   Hb2   3 CYS     HZ3  29 TRP     4.00  
    9   Hb2   3 CYS     HH2  29 TRP     5.00  
   10   Hb2   3 CYS      PG  45 ARG     4.88  
   11   Hb2   3 CYS      PB  47 CYS     5.88  
   12   Hb3   3 CYS       H   4 ARG     4.00  
   13   Hb3   3 CYS     HZ3  29 TRP     3.00  
   14   Hb3   3 CYS     HH2  29 TRP     3.00  



     Residue    4  ARG

    1     H   4 ARG      HA   3 CYS     3.00  
    2     H   4 ARG     Hb2   3 CYS     5.00  
    3     H   4 ARG     Hb3   3 CYS     4.00  
    4    HA   4 ARG      PD   4 ARG     5.88  
    5    HA   4 ARG     HE3  29 TRP     5.00  
    6    HA   4 ARG     HZ3  29 TRP     4.00  
    7    HA   4 ARG      HA  44 ILE     3.00  
    8    HA   4 ARG     CG2  44 ILE     6.00  
    9    PD   4 ARG      HA  44 ILE     5.88  
   10    PD   4 ARG     CG2  44 ILE     6.88  
   11    PD   4 ARG      CD  44 ILE     6.88  



     Residue    5  ARG

    1     H   5 ARG      PB   5 ARG     3.55  
    2     H   5 ARG     HZ3  29 TRP     5.00  
    3     H   5 ARG       H  43 CYS     5.00  
    4    HA   5 ARG       H   6 ARG     3.00  
    5   Hb2   5 ARG       H   6 ARG     5.00  
    6   Hb2   5 ARG     HZ2  29 TRP     5.00  
    7   Hb2   5 ARG     HH2  29 TRP     3.00  
    8   Hb3   5 ARG       H   6 ARG     5.00  
    9   Hb3   5 ARG     HZ2  29 TRP     5.00  
   10   Hb3   5 ARG     HH2  29 TRP     4.00  
   11    PB   5 ARG     HZ3  29 TRP     4.88  
   12    PG   5 ARG     HZ2  29 TRP     5.88  



     Residue    6  ARG

    1     H   6 ARG      HA   5 ARG     3.00  
    2     H   6 ARG     Hb2   5 ARG     5.00  
    3     H   6 ARG     Hb3   5 ARG     5.00  
    4     H   6 ARG      PB   6 ARG     3.55  
    5    HA   6 ARG       H   7 SER     3.00  
    6    HA   6 ARG      HA  42 LYS     3.00  
    7    HA   6 ARG     Hg2  42 LYS     5.00  
    8    HA   6 ARG     Hg3  42 LYS     5.00  
    9    HA   6 ARG      PD  42 LYS     5.88  
   10    HA   6 ARG       H  43 CYS     4.00  



     Residue    7  SER

    1     H   7 SER      HA   6 ARG     3.00  
    2     H   7 SER     Hb2   7 SER     4.00  
    3     H   7 SER      HA  42 LYS     5.00  
    4    HA   7 SER       H   8 ALA     3.00  
    5   Hb2   7 SER     Hb2  10 PHE     4.00  
    6   Hb2   7 SER     Hb3  10 PHE     5.00  
    7   Hb2   7 SER      PB  41 CYS     4.88  
    8   Hb3   7 SER       H  10 PHE     5.00  
    9   Hb3   7 SER     Hb2  10 PHE     5.00  
   10   Hb3   7 SER      CG  10 PHE     7.20  
   11   Hb3   7 SER      PB  41 CYS     4.88  



     Residue    8  ALA

    1     H   8 ALA      HA   7 SER     3.00  
    2     H   8 ALA       H   9 GLY     5.00  
    3    HA   8 ALA       H  10 PHE     5.00  
    4    CB   8 ALA     Ha3   9 GLY     6.00  



     Residue    9  GLY

    1     H   9 GLY       H   8 ALA     5.00  
    2   Ha3   9 GLY      CB   8 ALA     6.00  
    3     H   9 GLY       H  10 PHE     3.00  
    4   Ha3   9 GLY     CG1  23 VAL     6.00  



     Residue   10  PHE

    1   Hb2  10 PHE     Hb2   7 SER     4.00  
    2   Hb3  10 PHE     Hb2   7 SER     5.00  
    3     H  10 PHE     Hb3   7 SER     5.00  
    4   Hb2  10 PHE     Hb3   7 SER     5.00  
    5    CG  10 PHE     Hb3   7 SER     7.20  
    6     H  10 PHE      HA   8 ALA     5.00  
    7     H  10 PHE       H   9 GLY     3.00  
    8     H  10 PHE     Hb2  10 PHE     3.00  
    9     H  10 PHE     Hb3  10 PHE     3.00  
   10     H  10 PHE     CG1  23 VAL     5.00  
   11    HA  10 PHE       H  11 LYS     3.00  
   12    HA  10 PHE     CG1  23 VAL     5.00  
   13    HA  10 PHE     CG2  23 VAL     6.00  
   14   Hb2  10 PHE     CG1  23 VAL     5.00  
   15   Hb3  10 PHE     CG1  23 VAL     6.00  
   16    CG  10 PHE      HA  20 CYS     6.20  
   17    CG  10 PHE       H  23 VAL     7.20  
   18    CG  10 PHE      HA  23 VAL     7.20  
   19    CG  10 PHE      HB  23 VAL     5.20  
   20    CG  10 PHE     CG1  23 VAL     6.20  
   21    CG  10 PHE     CG2  23 VAL     6.20  
   22    CG  10 PHE     Hb2  41 CYS     7.20  
   23    CG  10 PHE     Hb3  41 CYS     7.20  
   24    CZ  10 PHE      HA  14 CYS     6.20  
   25    CZ  10 PHE      HA  20 CYS     5.20  
   26    CZ  10 PHE       H  23 VAL     7.20  
   27    CZ  10 PHE      HB  23 VAL     6.20  
   28    CZ  10 PHE     CG1  23 VAL     8.20  
   29    CZ  10 PHE     CG2  23 VAL     7.20  
   30    HZ  10 PHE      HA  14 CYS     3.00  
   31    HZ  10 PHE      PB  14 CYS     5.88  



     Residue   11  LYS

    1     H  11 LYS      HA  10 PHE     3.00  
    2     H  11 LYS     Hb2  11 LYS     3.00  
    3    HA  11 LYS     Hb2  11 LYS     3.00  
    4    HA  11 LYS     Hb3  11 LYS     3.00  
    5    HA  11 LYS       H  12 GLY     3.00  



     Residue   12  GLY

    1     H  12 GLY      HA  11 LYS     3.00  
    2     H  12 GLY      PD  13 PRO     5.88  



     Residue   13  PRO

    1    PD  13 PRO       H  12 GLY     5.88  
    2    HA  13 PRO       H  14 CYS     3.00  
    3    HA  13 PRO      CG  38 PHE     7.20  
    4    HA  13 PRO     Hb2  39 ARG     5.00  



     Residue   14  CYS

    1    HA  14 CYS      CZ  10 PHE     6.20  
    2    HA  14 CYS      HZ  10 PHE     3.00  
    3    PB  14 CYS      HZ  10 PHE     5.88  
    4     H  14 CYS      HA  13 PRO     3.00  
    5     H  14 CYS     Hb2  14 CYS     4.00  
    6     H  14 CYS     Hb3  14 CYS     4.00  
    7    PB  14 CYS       H  15 MET     5.88  
    8    PB  14 CYS      HA  34 CYS     5.88  
    9    PB  14 CYS     Hb3  34 CYS     5.88  



     Residue   15  MET

    1     H  15 MET      PB  14 CYS     5.88  
    2     H  15 MET     Hb2  15 MET     4.00  
    3     H  15 MET     Hb3  15 MET     5.00  
    4     H  15 MET       H  16 SER     3.00  
    5    HA  15 MET     Hb3  15 MET     3.00  
    6   Hb2  15 MET       H  16 SER     4.00  
    7    PG  15 MET       H  16 SER     5.88  
    8    CE  15 MET     Hd2  39 ARG     6.00  
    9    CE  15 MET     Hd3  39 ARG     6.00  



     Residue   16  SER

    1     H  16 SER       H  15 MET     3.00  
    2     H  16 SER     Hb2  15 MET     4.00  
    3     H  16 SER      PG  15 MET     5.88  
    4     H  16 SER     Hb2  16 SER     4.00  
    5     H  16 SER     Hb3  16 SER     4.00  
    6    HA  16 SER       H  19 ASN     5.00  
    7    HA  16 SER     Hb2  19 ASN     5.00  
    8    PB  16 SER       H  19 ASN     5.88  
    9    PB  16 SER     Hb2  19 ASN     5.88  
   10    PB  16 SER     Hb3  19 ASN     5.88  



     Residue   17  ASN

    1     H  17 ASN     Hb2  17 ASN     4.00  
    2     H  17 ASN     Hb3  17 ASN     4.00  
    3     H  17 ASN       H  18 LYS     4.00  
    4    HA  17 ASN       H  20 CYS     5.00  
    5    HA  17 ASN     Hb2  20 CYS     4.00  
    6    HA  17 ASN     Hb3  20 CYS     4.00  
    7    HA  17 ASN      HA  33 ASN     4.00  
    8   Hb2  17 ASN       H  18 LYS     5.00  
    9   Hb3  17 ASN       H  18 LYS     5.00  



     Residue   18  LYS

    1     H  18 LYS       H  17 ASN     4.00  
    2     H  18 LYS     Hb2  17 ASN     5.00  
    3     H  18 LYS     Hb3  17 ASN     5.00  
    4     H  18 LYS     Hb2  18 LYS     3.00  
    5     H  18 LYS     Hb3  18 LYS     3.00  
    6     H  18 LYS       H  19 ASN     3.00  
    7    HA  18 LYS     Hb2  18 LYS     3.00  
    8    HA  18 LYS     Hb3  18 LYS     3.00  
    9    HA  18 LYS       H  21 ALA     5.00  
   10    HA  18 LYS      CB  21 ALA     4.00  
   11   Hb2  18 LYS       H  19 ASN     5.00  
   12   Hb3  18 LYS       H  19 ASN     5.00  



     Residue   19  ASN

    1     H  19 ASN      HA  16 SER     5.00  
    2   Hb2  19 ASN      HA  16 SER     5.00  
    3     H  19 ASN      PB  16 SER     5.88  
    4   Hb2  19 ASN      PB  16 SER     5.88  
    5   Hb3  19 ASN      PB  16 SER     5.88  
    6     H  19 ASN       H  18 LYS     3.00  
    7     H  19 ASN     Hb2  18 LYS     5.00  
    8     H  19 ASN     Hb3  18 LYS     5.00  
    9     H  19 ASN     Hb2  19 ASN     4.00  
   10     H  19 ASN       H  20 CYS     3.00  
   11     H  19 ASN       H  21 ALA     5.00  
   12    HA  19 ASN     Hb2  19 ASN     3.00  
   13    HA  19 ASN     Hb2  22 GLU     4.00  
   14    HA  19 ASN     Hb3  22 GLU     4.00  



     Residue   20  CYS

    1    HA  20 CYS      CG  10 PHE     6.20  
    2    HA  20 CYS      CZ  10 PHE     5.20  
    3     H  20 CYS      HA  17 ASN     5.00  
    4   Hb2  20 CYS      HA  17 ASN     4.00  
    5   Hb3  20 CYS      HA  17 ASN     4.00  
    6     H  20 CYS       H  19 ASN     3.00  
    7     H  20 CYS       H  21 ALA     3.00  
    8    HA  20 CYS      HB  23 VAL     4.00  
    9    HA  20 CYS     CG2  23 VAL     5.00  
   10    PB  20 CYS       H  21 ALA     4.88  
   11    PB  20 CYS      HA  33 ASN     5.88  



     Residue   21  ALA

    1     H  21 ALA      HA  18 LYS     5.00  
    2    CB  21 ALA      HA  18 LYS     4.00  
    3     H  21 ALA       H  19 ASN     5.00  
    4     H  21 ALA       H  20 CYS     3.00  
    5     H  21 ALA      PB  20 CYS     4.88  
    6     H  21 ALA       H  22 GLU     3.00  
    7    HA  21 ALA       H  24 CYS     5.00  
    8    HA  21 ALA     Hb2  24 CYS     3.00  
    9    HA  21 ALA     Hb3  24 CYS     4.00  
   10    HA  21 ALA     Ha2  31 GLY     4.00  
   11    HA  21 ALA       H  32 GLY     4.00  
   12    HA  21 ALA     Ha3  32 GLY     4.00  
   13    CB  21 ALA       H  22 GLU     4.00  
   14    CB  21 ALA     Ha2  31 GLY     5.00  
   15    CB  21 ALA       H  32 GLY     4.00  



     Residue   22  GLU

    1   Hb2  22 GLU      HA  19 ASN     4.00  
    2   Hb3  22 GLU      HA  19 ASN     4.00  
    3     H  22 GLU       H  21 ALA     3.00  
    4     H  22 GLU      CB  21 ALA     4.00  
    5     H  22 GLU     Hb2  22 GLU     4.00  
    6     H  22 GLU     Hb3  22 GLU     4.00  
    7    HA  22 GLU     Hb2  22 GLU     3.00  
    8    HA  22 GLU     Hb3  22 GLU     3.00  
    9    HA  22 GLU       H  25 GLU     5.00  
   10    HA  22 GLU      PB  25 GLU     4.88  
   11    HA  22 GLU      PG  25 GLU     5.88  



     Residue   23  VAL

    1   CG1  23 VAL     Ha3   9 GLY     6.00  
    2   CG1  23 VAL       H  10 PHE     5.00  
    3   CG1  23 VAL      HA  10 PHE     5.00  
    4   CG2  23 VAL      HA  10 PHE     6.00  
    5   CG1  23 VAL     Hb2  10 PHE     5.00  
    6   CG1  23 VAL     Hb3  10 PHE     6.00  
    7     H  23 VAL      CG  10 PHE     7.20  
    8    HA  23 VAL      CG  10 PHE     7.20  
    9    HB  23 VAL      CG  10 PHE     5.20  
   10   CG1  23 VAL      CG  10 PHE     6.20  
   11   CG2  23 VAL      CG  10 PHE     6.20  
   12     H  23 VAL      CZ  10 PHE     7.20  
   13    HB  23 VAL      CZ  10 PHE     6.20  
   14   CG1  23 VAL      CZ  10 PHE     8.20  
   15   CG2  23 VAL      CZ  10 PHE     7.20  
   16    HB  23 VAL      HA  20 CYS     4.00  
   17   CG2  23 VAL      HA  20 CYS     5.00  
   18     H  23 VAL       H  24 CYS     3.00  
   19    HA  23 VAL       H  26 GLU     5.00  
   20    HA  23 VAL     Hb3  26 GLU     3.00  
   21    HA  23 VAL      PG  26 GLU     5.88  
   22    HB  23 VAL       H  24 CYS     3.00  
   23   CG1  23 VAL       H  24 CYS     5.00  
   24   CG1  23 VAL      HA  24 CYS     6.00  
   25   CG1  23 VAL     Hb2  27 GLN     5.00  
   26   CG1  23 VAL      PG  27 GLN     6.80  
   27   CG2  23 VAL       H  24 CYS     6.00  
   28   CG2  23 VAL     Hb2  27 GLN     6.00  



     Residue   24  CYS

    1     H  24 CYS      HA  21 ALA     5.00  
    2   Hb2  24 CYS      HA  21 ALA     3.00  
    3   Hb3  24 CYS      HA  21 ALA     4.00  
    4     H  24 CYS       H  23 VAL     3.00  
    5     H  24 CYS      HB  23 VAL     3.00  
    6     H  24 CYS     CG1  23 VAL     5.00  
    7    HA  24 CYS     CG1  23 VAL     6.00  
    8     H  24 CYS     CG2  23 VAL     6.00  
    9     H  24 CYS     Hb2  24 CYS     3.00  
   10     H  24 CYS       H  25 GLU     3.00  
   11    HA  24 CYS     Hb3  24 CYS     3.00  
   12    HA  24 CYS     Hb2  27 GLN     4.00  
   13    HA  24 CYS     HD1  29 TRP     5.00  
   14   Hb2  24 CYS       H  25 GLU     4.00  
   15   Hb2  24 CYS      HA  43 CYS     5.00  
   16   Hb2  24 CYS     Hb2  43 CYS     5.00  
   17   Hb3  24 CYS       H  25 GLU     5.00  
   18   Hb3  24 CYS     Hb2  29 TRP     4.00  
   19   Hb3  24 CYS      HA  43 CYS     5.00  



     Residue   25  GLU

    1     H  25 GLU      HA  22 GLU     5.00  
    2    PB  25 GLU      HA  22 GLU     4.88  
    3    PG  25 GLU      HA  22 GLU     5.88  
    4     H  25 GLU       H  24 CYS     3.00  
    5     H  25 GLU     Hb2  24 CYS     4.00  
    6     H  25 GLU     Hb3  24 CYS     5.00  
    7     H  25 GLU      PB  25 GLU     3.55  
    8     H  25 GLU       H  26 GLU     3.00  
    9    PB  25 GLU       H  26 GLU     3.88  
   10    PG  25 GLU     Ha2  30 GLY     4.88  
   11    PG  25 GLU     Ha2  31 GLY     3.88  



     Residue   26  GLU

    1     H  26 GLU      HA  23 VAL     5.00  
    2   Hb3  26 GLU      HA  23 VAL     3.00  
    3    PG  26 GLU      HA  23 VAL     5.88  
    4     H  26 GLU       H  25 GLU     3.00  
    5     H  26 GLU      PB  25 GLU     3.88  
    6     H  26 GLU     Hb3  26 GLU     3.00  
    7     H  26 GLU       H  27 GLN     3.00  
    8   Hb3  26 GLU       H  27 GLN     4.00  



     Residue   27  GLN

    1   Hb2  27 GLN     CG1  23 VAL     5.00  
    2    PG  27 GLN     CG1  23 VAL     6.80  
    3   Hb2  27 GLN     CG2  23 VAL     6.00  
    4   Hb2  27 GLN      HA  24 CYS     4.00  
    5     H  27 GLN       H  26 GLU     3.00  
    6     H  27 GLN     Hb3  26 GLU     4.00  
    7     H  27 GLN     Hb2  27 GLN     3.00  
    8     H  27 GLN     Hb3  27 GLN     4.00  
    9     H  27 GLN       H  28 GLY     3.00  
   10    HA  27 GLN     Hb3  27 GLN     3.00  
   11   Hb2  27 GLN     HD1  29 TRP     4.00  
   12   Hb3  27 GLN     HD1  29 TRP     4.00  
   13    PG  27 GLN       H  28 GLY     5.88  
   14    PG  27 GLN     HD1  29 TRP     5.88  



     Residue   28  GLY

    1     H  28 GLY       H  27 GLN     3.00  
    2     H  28 GLY      PG  27 GLN     5.88  
    3     H  28 GLY       H  29 TRP     3.00  



     Residue   29  TRP

    1   HZ3  29 TRP     Hb2   3 CYS     4.00  
    2   HH2  29 TRP     Hb2   3 CYS     5.00  
    3   HZ3  29 TRP     Hb3   3 CYS     3.00  
    4   HH2  29 TRP     Hb3   3 CYS     3.00  
    5   HE3  29 TRP      HA   4 ARG     5.00  
    6   HZ3  29 TRP      HA   4 ARG     4.00  
    7   HZ3  29 TRP       H   5 ARG     5.00  
    8   HZ2  29 TRP     Hb2   5 ARG     5.00  
    9   HH2  29 TRP     Hb2   5 ARG     3.00  
   10   HZ2  29 TRP     Hb3   5 ARG     5.00  
   11   HH2  29 TRP     Hb3   5 ARG     4.00  
   12   HZ3  29 TRP      PB   5 ARG     4.88  
   13   HZ2  29 TRP      PG   5 ARG     5.88  
   14   HD1  29 TRP      HA  24 CYS     5.00  
   15   Hb2  29 TRP     Hb3  24 CYS     4.00  
   16   HD1  29 TRP     Hb2  27 GLN     4.00  
   17   HD1  29 TRP     Hb3  27 GLN     4.00  
   18   HD1  29 TRP      PG  27 GLN     5.88  
   19     H  29 TRP       H  28 GLY     3.00  
   20     H  29 TRP     Hb2  29 TRP     3.00  
   21    HA  29 TRP     Hb3  29 TRP     3.00  
   22   Hb2  29 TRP       H  30 GLY     5.00  
   23   Hb3  29 TRP       H  30 GLY     3.00  
   24   Hb3  29 TRP       H  31 GLY     5.00  
   25   Hb3  29 TRP      HA  43 CYS     5.00  
   26   Hb3  29 TRP     Hb3  43 CYS     4.00  
   27   Hb3  29 TRP       H  44 ILE     5.00  
   28   HE3  29 TRP       H  30 GLY     5.00  
   29   HE3  29 TRP       H  44 ILE     5.00  
   30   HE3  29 TRP     CG2  44 ILE     6.00  
   31   HE3  29 TRP       H  45 ARG     5.00  
   32   HE3  29 TRP      PB  45 ARG     4.88  
   33   HE3  29 TRP      PG  45 ARG     4.88  
   34   HZ3  29 TRP       H  45 ARG     5.00  
   35   HZ3  29 TRP      PG  45 ARG     4.88  



     Residue   30  GLY

    1   Ha2  30 GLY      PG  25 GLU     4.88  
    2     H  30 GLY     Hb2  29 TRP     5.00  
    3     H  30 GLY     Hb3  29 TRP     3.00  
    4     H  30 GLY     HE3  29 TRP     5.00  
    5     H  30 GLY       H  31 GLY     3.00  



     Residue   31  GLY

    1   Ha2  31 GLY      HA  21 ALA     4.00  
    2   Ha2  31 GLY      CB  21 ALA     5.00  
    3   Ha2  31 GLY      PG  25 GLU     3.88  
    4     H  31 GLY     Hb3  29 TRP     5.00  
    5     H  31 GLY       H  30 GLY     3.00  
    6     H  31 GLY       H  44 ILE     5.00  
    7   Ha3  31 GLY       H  32 GLY     3.00  
    8   Ha3  31 GLY     CG2  44 ILE     6.00  
    9   Ha3  31 GLY      CD  44 ILE     6.00  



     Residue   32  GLY

    1     H  32 GLY      HA  21 ALA     4.00  
    2   Ha3  32 GLY      HA  21 ALA     4.00  
    3     H  32 GLY      CB  21 ALA     4.00  
    4     H  32 GLY     Ha3  31 GLY     3.00  
    5   Ha2  32 GLY       H  33 ASN     3.00  
    6   Ha2  32 GLY      HA  43 CYS     4.00  
    7   Ha2  32 GLY     CG2  44 ILE     6.00  
    8   Ha2  32 GLY      CD  44 ILE     6.00  
    9   Ha3  32 GLY      HA  43 CYS     4.00  
   10   Ha3  32 GLY       H  44 ILE     4.00  
   11   Ha3  32 GLY      CD  44 ILE     6.00  



     Residue   33  ASN

    1    HA  33 ASN      HA  17 ASN     4.00  
    2    HA  33 ASN      PB  20 CYS     5.88  
    3     H  33 ASN     Ha2  32 GLY     3.00  
    4     H  33 ASN       H  42 LYS     5.00  
    5    HA  33 ASN     Hb2  33 ASN     3.00  
    6    HA  33 ASN     Hb3  33 ASN     3.00  
    7    HA  33 ASN       H  34 CYS     3.00  
    8   Hb2  33 ASN       H  34 CYS     3.00  



     Residue   34  CYS

    1    HA  34 CYS      PB  14 CYS     5.88  
    2   Hb3  34 CYS      PB  14 CYS     5.88  
    3     H  34 CYS      HA  33 ASN     3.00  
    4     H  34 CYS     Hb2  33 ASN     3.00  
    5     H  34 CYS     Hb2  34 CYS     3.00  
    6    HA  34 CYS     Hb3  34 CYS     3.00  
    7    HA  34 CYS       H  35 ASP     3.00  
    8    HA  34 CYS      HA  41 CYS     4.00  
    9    HA  34 CYS       H  42 LYS     5.00  
   10   Hb3  34 CYS       H  35 ASP     5.00  



     Residue   35  ASP

    1     H  35 ASP      HA  34 CYS     3.00  
    2     H  35 ASP     Hb3  34 CYS     5.00  
    3     H  35 ASP      PB  35 ASP     3.54  
    4   Hb2  35 ASP     Hb2  42 LYS     6.75  
    5   Hb2  35 ASP     Hb3  42 LYS     6.75  
    6   Hb2  35 ASP     Hd2  42 LYS     5.75  
    7   Hb2  35 ASP     Hd3  42 LYS     5.75  
    8   Hb3  35 ASP     Hb2  42 LYS     6.75  
    9   Hb3  35 ASP     Hb3  42 LYS     6.75  
   10   Hb3  35 ASP     Hd2  42 LYS     5.75  
   11   Hb3  35 ASP     Hd3  42 LYS     5.75  
   12    PB  35 ASP      PB  42 LYS     5.33  
   13    PB  35 ASP      PD  42 LYS     4.80  



     Residue   36  GLY

    1   Ha2  36 GLY     Hd2  37 PRO     4.00  
    2   Ha2  36 GLY     Hd3  37 PRO     4.00  
    3   Ha3  36 GLY     Hd2  37 PRO     4.00  
    4   Ha3  36 GLY     Hd3  37 PRO     4.00  
    5    PA  36 GLY      PD  37 PRO     3.31  



     Residue   37  PRO

    1   Hd2  37 PRO     Ha2  36 GLY     4.00  
    2   Hd3  37 PRO     Ha2  36 GLY     4.00  
    3   Hd2  37 PRO     Ha3  36 GLY     4.00  
    4   Hd3  37 PRO     Ha3  36 GLY     4.00  
    5    PD  37 PRO      PA  36 GLY     3.31  



     Residue   38  PHE

    1    CG  38 PHE      HA  13 PRO     7.20  
    2     H  38 PHE       H  39 ARG     3.00  
    3    HA  38 PHE     Hb2  38 PHE     3.00  
    4    HA  38 PHE     Hb3  38 PHE     3.00  



     Residue   39  ARG

    1   Hb2  39 ARG      HA  13 PRO     5.00  
    2   Hd2  39 ARG      CE  15 MET     6.00  
    3   Hd3  39 ARG      CE  15 MET     6.00  
    4     H  39 ARG       H  38 PHE     3.00  
    5    HA  39 ARG       H  40 ARG     4.00  



     Residue   40  ARG

    1     H  40 ARG      HA  39 ARG     4.00  
    2     H  40 ARG     Hb2  40 ARG     3.00  
    3    HA  40 ARG     Hb2  40 ARG     3.00  
    4    HA  40 ARG     Hb3  40 ARG     3.00  
    5    HA  40 ARG       H  41 CYS     3.00  
    6   Hb2  40 ARG       H  41 CYS     5.00  
    7   Hb3  40 ARG       H  41 CYS     5.00  



     Residue   41  CYS

    1    PB  41 CYS     Hb2   7 SER     4.88  
    2    PB  41 CYS     Hb3   7 SER     4.88  
    3   Hb2  41 CYS      CG  10 PHE     7.20  
    4   Hb3  41 CYS      CG  10 PHE     7.20  
    5    HA  41 CYS      HA  34 CYS     4.00  
    6     H  41 CYS      HA  40 ARG     3.00  
    7     H  41 CYS     Hb2  40 ARG     5.00  
    8     H  41 CYS     Hb3  40 ARG     5.00  
    9     H  41 CYS      PB  41 CYS     3.54  
   10    HA  41 CYS       H  42 LYS     3.00  



     Residue   42  LYS

    1    HA  42 LYS      HA   6 ARG     3.00  
    2   Hg2  42 LYS      HA   6 ARG     5.00  
    3   Hg3  42 LYS      HA   6 ARG     5.00  
    4    PD  42 LYS      HA   6 ARG     5.88  
    5    HA  42 LYS       H   7 SER     5.00  
    6     H  42 LYS       H  33 ASN     5.00  
    7     H  42 LYS      HA  34 CYS     5.00  
    8   Hb2  42 LYS     Hb2  35 ASP     6.75  
    9   Hb3  42 LYS     Hb2  35 ASP     6.75  
   10   Hd2  42 LYS     Hb2  35 ASP     5.75  
   11   Hd3  42 LYS     Hb2  35 ASP     5.75  
   12   Hb2  42 LYS     Hb3  35 ASP     6.75  
   13   Hb3  42 LYS     Hb3  35 ASP     6.75  
   14   Hd2  42 LYS     Hb3  35 ASP     5.75  
   15   Hd3  42 LYS     Hb3  35 ASP     5.75  
   16    PB  42 LYS      PB  35 ASP     5.33  
   17    PD  42 LYS      PB  35 ASP     4.80  
   18     H  42 LYS      HA  41 CYS     3.00  
   19    HA  42 LYS     Hb2  42 LYS     3.00  
   20    HA  42 LYS     Hb3  42 LYS     3.00  
   21    HA  42 LYS       H  43 CYS     3.00  



     Residue   43  CYS

    1     H  43 CYS       H   5 ARG     5.00  
    2     H  43 CYS      HA   6 ARG     4.00  
    3    HA  43 CYS     Hb2  24 CYS     5.00  
    4   Hb2  43 CYS     Hb2  24 CYS     5.00  
    5    HA  43 CYS     Hb3  24 CYS     5.00  
    6    HA  43 CYS     Hb3  29 TRP     5.00  
    7   Hb3  43 CYS     Hb3  29 TRP     4.00  
    8    HA  43 CYS     Ha2  32 GLY     4.00  
    9    HA  43 CYS     Ha3  32 GLY     4.00  
   10     H  43 CYS      HA  42 LYS     3.00  
   11     H  43 CYS     Hb2  43 CYS     4.00  
   12    HA  43 CYS       H  44 ILE     3.00  
   13    HA  43 CYS     CG2  44 ILE     6.00  
   14   Hb2  43 CYS       H  44 ILE     4.00  
   15   Hb3  43 CYS       H  44 ILE     4.00  



     Residue   44  ILE

    1    HA  44 ILE      HA   4 ARG     3.00  
    2   CG2  44 ILE      HA   4 ARG     6.00  
    3    HA  44 ILE      PD   4 ARG     5.88  
    4   CG2  44 ILE      PD   4 ARG     6.88  
    5    CD  44 ILE      PD   4 ARG     6.88  
    6     H  44 ILE     Hb3  29 TRP     5.00  
    7     H  44 ILE     HE3  29 TRP     5.00  
    8   CG2  44 ILE     HE3  29 TRP     6.00  
    9     H  44 ILE       H  31 GLY     5.00  
   10   CG2  44 ILE     Ha3  31 GLY     6.00  
   11    CD  44 ILE     Ha3  31 GLY     6.00  
   12   CG2  44 ILE     Ha2  32 GLY     6.00  
   13    CD  44 ILE     Ha2  32 GLY     6.00  
   14     H  44 ILE     Ha3  32 GLY     4.00  
   15    CD  44 ILE     Ha3  32 GLY     6.00  
   16     H  44 ILE      HA  43 CYS     3.00  
   17   CG2  44 ILE      HA  43 CYS     6.00  
   18     H  44 ILE     Hb2  43 CYS     4.00  
   19     H  44 ILE     Hb3  43 CYS     4.00  
   20    HA  44 ILE       H  45 ARG     3.00  
   21    HB  44 ILE       H  45 ARG     3.00  



     Residue   45  ARG

    1     H  45 ARG     CG2   2 ILE     5.00  
    2     H  45 ARG       H   3 CYS     5.00  
    3    PG  45 ARG     Hb2   3 CYS     4.88  
    4     H  45 ARG     HE3  29 TRP     5.00  
    5    PB  45 ARG     HE3  29 TRP     4.88  
    6    PG  45 ARG     HE3  29 TRP     4.88  
    7     H  45 ARG     HZ3  29 TRP     5.00  
    8    PG  45 ARG     HZ3  29 TRP     4.88  
    9     H  45 ARG      HA  44 ILE     3.00  
   10     H  45 ARG      HB  44 ILE     3.00  
   11    PB  45 ARG       H  46 GLU     3.90  
   12    PG  45 ARG       H  46 GLU     5.88  



     Residue   46  GLU

    1    HA  46 GLU     CG2   2 ILE     6.00  
    2     H  46 GLU      PB  45 ARG     3.90  
    3     H  46 GLU      PG  45 ARG     5.88  
    4    PB  46 GLU       H  47 CYS     3.88  



     Residue   47  CYS

    1    PB  47 CYS      PG   1 LYS     5.80  
    2    PB  47 CYS     Hb2   3 CYS     5.88  
    3     H  47 CYS      PB  46 GLU     3.88  



  Entry H atom name         Orig H atom name
  Start of MODEL           1
 Raw file had 111 H/Q atoms
  Start of MODEL    1
    1   1H    LYS   1           H1       LYS   1  13.510   4.870  10.060
    2   2H    LYS   1           H2       LYS   1  13.310   4.880  11.680
    3   3H    LYS   1           H3       LYS   1  13.310   3.450  10.870
    4   1HZ   LYS   1           HZ1      LYS   1  11.110   6.500  14.620
    5   2HZ   LYS   1           HZ2      LYS   1  11.830   5.630  15.810
    6   3HZ   LYS   1           HZ3      LYS   1  12.610   6.920  15.100
    7    H    ILE   2           H        ILE   2   9.830   2.920  10.700
    8    H    CYS   3           H        CYS   3   8.180   3.530   6.900
    9    NH1  ARG   4           NH2      ARG   4   3.090  -3.870   6.560
   10    NH2  ARG   4           NH1      ARG   4   4.820  -4.470   5.210
   11    H    ARG   4           H        ARG   4   4.330   3.050   8.340
   12    HE   ARG   4           HE       ARG   4   5.240  -2.050   5.030
   13   1HH1  ARG   4           HH2      ARG   4   2.620  -3.160   7.080
   14   2HH1  ARG   4           HH2      ARG   4   2.860  -4.830   6.700
   15   1HH2  ARG   4           HH1      ARG   4   5.660  -4.240   4.730
   16   2HH2  ARG   4           HH1      ARG   4   4.580  -5.430   5.360
   17    NH1  ARG   5           NH2      ARG   5  -0.490   9.380   8.730
   18    NH2  ARG   5           NH1      ARG   5   1.030   9.250  10.410
   19    H    ARG   5           H        ARG   5   2.370   3.370   5.230
   20    HE   ARG   5           HE       ARG   5   1.940   7.350   9.060
   21   1HH1  ARG   5           HH2      ARG   5  -0.920   8.920   7.960
   22   2HH1  ARG   5           HH2      ARG   5  -0.940  10.140   9.190
   23   1HH2  ARG   5           HH1      ARG   5   1.780   8.780  10.870
   24   2HH2  ARG   5           HH1      ARG   5   0.530   9.980  10.880
   25    NH1  ARG   6           NH2      ARG   6  -5.690   2.090   8.720
   26    NH2  ARG   6           NH1      ARG   6  -5.530  -0.060   8.170
   27    H    ARG   6           H        ARG   6  -2.100   4.170   5.570
   28    HE   ARG   6           HE       ARG   6  -4.900   1.030   6.000
   29   1HH1  ARG   6           HH2      ARG   6  -5.510   3.030   8.460
   30   2HH1  ARG   6           HH2      ARG   6  -5.780   1.830   9.680
   31   1HH2  ARG   6           HH1      ARG   6  -4.970  -0.660   7.610
   32   2HH2  ARG   6           HH1      ARG   6  -5.810  -0.330   9.090
   33    H    SER   7           H        SER   7  -2.740   2.580   1.440
   34    HG   SER   7           HG       SER   7  -1.830   3.310  -2.270
   35    H    ALA   8           H        ALA   8  -3.560   6.690   0.840
   36    H    GLY   9           H        GLY   9  -6.870   6.390  -1.730
   37    H    PHE  10           H        PHE  10  -5.490   4.670  -3.030
   38    H    LYS  11           H        LYS  11  -8.990   3.670  -4.780
   39   1HZ   LYS  11           HZ3      LYS  11 -14.460   4.660  -1.940
   40   2HZ   LYS  11           HZ1      LYS  11 -14.530   6.250  -2.330
   41   3HZ   LYS  11           HZ2      LYS  11 -15.910   5.410  -2.110
   42    H    GLY  12           H        GLY  12 -10.190   0.700  -2.080
   43    H    CYS  14           H        CYS  14  -7.540  -4.040  -2.590
   44    H    MET  15           H        MET  15  -6.770  -6.540  -3.430
   45    H    SER  16           H        SER  16  -3.960  -7.010  -5.290
   46    HG   SER  16           HG       SER  16  -1.900  -7.870  -8.160
   47    H    ASN  17           H        ASN  17  -0.580  -8.700  -3.410
   48   1HD2  ASN  17           HD2      ASN  17   1.940 -10.120  -0.430
   49   2HD2  ASN  17           HD2      ASN  17   3.030  -9.840  -1.760
   50    H    LYS  18           H        LYS  18   0.910  -7.510  -5.960
   51   1HZ   LYS  18           HZ1      LYS  18   6.140  -4.430  -8.980
   52   2HZ   LYS  18           HZ2      LYS  18   6.660  -5.290 -10.260
   53   3HZ   LYS  18           HZ3      LYS  18   6.160  -3.740 -10.440
   54    H    ASN  19           H        ASN  19  -0.610  -5.830  -7.320
   55   1HD2  ASN  19           HD2      ASN  19  -3.510  -4.940 -10.880
   56   2HD2  ASN  19           HD2      ASN  19  -3.540  -3.520  -9.880
   57    H    CYS  20           H        CYS  20  -1.270  -4.010  -5.120
   58    H    ALA  21           H        ALA  21   1.420  -3.060  -4.430
   59    H    GLN  22           H        GLU  22   1.860  -1.690  -7.070
   60    H    VAL  23           H        VAL  23   0.180   0.650  -7.030
   61    H    CYS  24           H        CYS  24   1.120   1.830  -4.890
   62    H    GLN  25           H        GLU  25   3.880   2.410  -5.680
   63    H    GLN  26           H        GLU  26   3.220   4.530  -7.530
   64    H    GLU  27           H        GLN  27   2.220   6.180  -5.590
   65    H    GLY  28           H        GLY  28   4.550   7.670  -4.730
   66    CH2  TRP  29           CH2      TRP  29   3.470   6.740   3.800
   67    H    TRP  29           H        TRP  29   4.870   6.000  -2.820
   68    HE1  TRP  29           HE1      TRP  29   1.820   7.650   0.000
   69    H    GLY  30           H        GLY  30   7.930   3.860  -0.310
   70    H    GLY  31           H        GLY  31   6.640   1.630  -1.200
   71    H    GLY  32           H        GLY  32   4.970  -2.360  -1.780
   72    H    ASN  33           H        ASN  33   1.830  -2.960   1.060
   73   1HD2  ASN  33           HD2      ASN  33   3.270  -4.270   4.030
   74   2HD2  ASN  33           HD2      ASN  33   1.670  -4.140   3.360
   75    H    CYS  34           H        CYS  34  -0.380  -6.600  -0.140
   76    H    ASP  35           H        ASP  35  -3.690  -5.060   2.080
   77    H    GLY  36           H        GLY  36  -4.080  -8.680   4.760
   78    H    PHE  38           H        PHE  38  -6.600  -9.000   1.850
   79    NH1  ARG  39           NH2      ARG  39  -9.500  -5.790   4.080
   80    NH2  ARG  39           NH1      ARG  39 -11.440  -5.260   5.100
   81    H    ARG  39           H        ARG  39  -8.480  -6.640   1.310
   82    HE   ARG  39           HE       ARG  39 -12.550  -6.300   3.180
   83   1HH1  ARG  39           HH2      ARG  39  -8.990  -6.290   3.380
   84   2HH1  ARG  39           HH2      ARG  39  -9.020  -5.380   4.850
   85   1HH2  ARG  39           HH1      ARG  39 -12.430  -5.360   5.200
   86   2HH2  ARG  39           HH1      ARG  39 -10.910  -4.830   5.830
   87    NH1  ARG  40           NH2      ARG  40  -9.160  -2.660   8.000
   88    NH2  ARG  40           NH1      ARG  40 -11.110  -1.630   7.470
   89    H    ARG  40           H        ARG  40  -7.770  -4.220   2.460
   90    HE   ARG  40           HE       ARG  40  -9.840  -0.730   5.520
   91   1HH1  ARG  40           HH2      ARG  40  -8.180  -2.760   7.850
   92   2HH1  ARG  40           HH2      ARG  40  -9.610  -3.080   8.780
   93   1HH2  ARG  40           HH1      ARG  40 -11.660  -1.000   6.910
   94   2HH2  ARG  40           HH1      ARG  40 -11.520  -2.070   8.270
   95    H    CYS  41           H        CYS  41  -5.460  -0.890   0.600
   96    H    LYS  42           H        LYS  42  -1.560  -2.210   1.910
   97   1HZ   LYS  42           HZ2      LYS  42  -1.550  -2.830   8.440
   98   2HZ   LYS  42           HZ3      LYS  42  -0.110  -2.280   9.000
   99   3HZ   LYS  42           HZ1      LYS  42  -1.490  -1.470   9.340
  100    H    CYS  43           H        CYS  43   0.660   1.330   2.970
  101    H    ILE  44           H        ILE  44   4.730   0.470   1.290
  102    NH1  ARG  45           NH1      ARG  45  12.300   5.710   1.160
  103    NH2  ARG  45           NH2      ARG  45  12.320   7.880   0.500
  104    H    ARG  45           H        ARG  45   7.330   2.400   4.270
  105    HE   ARG  45           HE       ARG  45   9.870   7.640   0.300
  106   1HH1  ARG  45           HH1      ARG  45  11.840   4.840   1.240
  107   2HH1  ARG  45           HH1      ARG  45  13.300   5.770   1.250
  108   1HH2  ARG  45           HH2      ARG  45  11.860   8.710   0.210
  109   2HH2  ARG  45           HH2      ARG  45  13.320   7.860   0.580
  110    H    GLN  46           H        GLU  46  10.880   4.660   3.170
  111    H    CYS  47           H        CYS  47  10.580   5.620   7.250
   
  Start of MODEL           2
 Raw file had 111 H/Q atoms
  Start of MODEL    2
    1   1H    LYS   1           H2       LYS   1  11.840   6.700  10.410
    2   2H    LYS   1           H3       LYS   1  11.740   7.210  11.970
    3   3H    LYS   1           H1       LYS   1  12.150   5.670  11.630
    4   1HZ   LYS   1           HZ2      LYS   1   7.990   9.730  11.210
    5   2HZ   LYS   1           HZ3      LYS   1   7.600  10.880  12.320
    6   3HZ   LYS   1           HZ1      LYS   1   8.690   9.710  12.680
    7    H    ILE   2           H        ILE   2   8.230   4.350  11.080
    8    H    CYS   3           H        CYS   3   7.210   4.610   6.890
    9    NH1  ARG   4           NH1      ARG   4   4.110  -4.260   7.460
   10    NH2  ARG   4           NH2      ARG   4   2.560  -4.880   5.930
   11    H    ARG   4           H        ARG   4   4.040   3.140   8.340
   12    HE   ARG   4           HE       ARG   4   2.470  -2.440   5.390
   13   1HH1  ARG   4           HH1      ARG   4   4.480  -3.530   8.030
   14   2HH1  ARG   4           HH1      ARG   4   4.250  -5.210   7.710
   15   1HH2  ARG   4           HH2      ARG   4   1.780  -4.650   5.350
   16   2HH2  ARG   4           HH2      ARG   4   2.700  -5.820   6.230
   17    NH1  ARG   5           NH2      ARG   5   0.110   9.800   5.080
   18    NH2  ARG   5           NH1      ARG   5   2.230   9.050   5.380
   19    H    ARG   5           H        ARG   5   1.860   3.070   5.220
   20    HE   ARG   5           HE       ARG   5   1.190   7.100   6.450
   21   1HH1  ARG   5           HH2      ARG   5  -0.870   9.710   5.230
   22   2HH1  ARG   5           HH2      ARG   5   0.500  10.600   4.640
   23   1HH2  ARG   5           HH1      ARG   5   2.890   8.370   5.690
   24   2HH2  ARG   5           HH1      ARG   5   2.530   9.900   4.960
   25    NH1  ARG   6           NH2      ARG   6  -2.090   1.780   7.800
   26    NH2  ARG   6           NH1      ARG   6  -3.710   3.130   8.650
   27    H    ARG   6           H        ARG   6  -2.530   2.520   5.870
   28    HE   ARG   6           HE       ARG   6  -5.270   1.650   7.500
   29   1HH1  ARG   6           HH2      ARG   6  -1.810   0.940   7.330
   30   2HH1  ARG   6           HH2      ARG   6  -1.390   2.310   8.290
   31   1HH2  ARG   6           HH1      ARG   6  -4.670   3.390   8.730
   32   2HH2  ARG   6           HH1      ARG   6  -3.010   3.630   9.160
   33    H    SER   7           H        SER   7  -2.640   1.940   1.420
   34    HG   SER   7           HG       SER   7  -1.260   3.350  -2.510
   35    H    ALA   8           H        ALA   8  -1.890   6.250   0.300
   36    H    GLY   9           H        GLY   9  -4.000   5.570  -1.870
   37    H    PHE  10           H        PHE  10  -3.490   3.910  -3.350
   38    H    LYS  11           H        LYS  11  -7.270   3.780  -3.170
   39   1HZ   LYS  11           HZ1      LYS  11  -9.030   8.780  -0.200
   40   2HZ   LYS  11           HZ2      LYS  11  -9.400   9.460  -1.630
   41   3HZ   LYS  11           HZ3      LYS  11 -10.220   8.130  -1.100
   42    H    GLY  12           H        GLY  12  -7.080   1.250  -0.050
   43    H    CYS  14           H        CYS  14  -7.730  -5.010  -1.550
   44    H    MET  15           H        MET  15  -7.710  -5.570  -4.970
   45    H    SER  16           H        SER  16  -5.060  -6.480  -5.500
   46    HG   SER  16           HG       SER  16  -2.150  -6.590  -9.460
   47    H    ASN  17           H        ASN  17  -1.840  -8.530  -5.300
   48   1HD2  ASN  17           HD2      ASN  17   1.110 -11.240  -4.660
   49   2HD2  ASN  17           HD2      ASN  17   0.900 -10.550  -3.070
   50    H    LYS  18           H        LYS  18   0.410  -7.640  -6.640
   51   1HZ   LYS  18           HZ1      LYS  18   3.230  -6.750 -12.910
   52   2HZ   LYS  18           HZ2      LYS  18   4.810  -6.460 -13.190
   53   3HZ   LYS  18           HZ3      LYS  18   4.270  -8.010 -12.980
   54    H    ASN  19           H        ASN  19  -0.620  -5.360  -8.090
   55   1HD2  ASN  19           HD2      ASN  19  -1.870  -3.490 -12.140
   56   2HD2  ASN  19           HD2      ASN  19  -1.990  -2.180 -11.000
   57    H    CYS  20           H        CYS  20  -1.110  -3.770  -5.840
   58    H    ALA  21           H        ALA  21   1.390  -3.210  -4.750
   59    H    GLN  22           H        GLU  22   2.410  -1.970  -7.280
   60    H    VAL  23           H        VAL  23   0.570   0.390  -7.670
   61    H    CYS  24           H        CYS  24   1.180   1.690  -5.160
   62    H    GLN  25           H        GLU  25   4.070   2.140  -5.880
   63    H    GLN  26           H        GLU  26   3.670   4.090  -7.860
   64    H    GLU  27           H        GLN  27   2.870   5.890  -6.200
   65    H    GLY  28           H        GLY  28   4.620   7.010  -4.810
   66    CH2  TRP  29           CH2      TRP  29   2.410   6.200   3.300
   67    H    TRP  29           H        TRP  29   5.000   5.970  -3.200
   68    HE1  TRP  29           HE1      TRP  29   1.160   7.320  -0.600
   69    H    GLY  30           H        GLY  30   7.630   3.890  -0.220
   70    H    GLY  31           H        GLY  31   6.510   1.830  -2.000
   71    H    GLY  32           H        GLY  32   5.230  -2.420  -2.010
   72    H    ASN  33           H        ASN  33   1.800  -3.220   0.540
   73   1HD2  ASN  33           HD2      ASN  33   3.110  -4.720   3.980
   74   2HD2  ASN  33           HD2      ASN  33   4.080  -4.970   2.550
   75    H    CYS  34           H        CYS  34  -0.080  -7.040  -0.510
   76    H    ASP  35           H        ASP  35  -2.680  -6.020   2.730
   77    H    GLY  36           H        GLY  36  -2.270  -9.940   4.380
   78    H    PHE  38           H        PHE  38  -8.520 -10.070   1.700
   79    NH1  ARG  39           NH2      ARG  39 -13.150  -9.120   1.120
   80    NH2  ARG  39           NH1      ARG  39 -12.990  -9.240   3.390
   81    H    ARG  39           H        ARG  39  -7.970  -6.920   2.120
   82    HE   ARG  39           HE       ARG  39 -11.850  -7.090   3.220
   83   1HH1  ARG  39           HH2      ARG  39 -12.720  -8.760   0.290
   84   2HH1  ARG  39           HH2      ARG  39 -13.730  -9.930   1.080
   85   1HH2  ARG  39           HH1      ARG  39 -12.610  -8.900   4.250
   86   2HH2  ARG  39           HH1      ARG  39 -13.490 -10.100   3.380
   87    NH1  ARG  40           NH2      ARG  40  -9.160  -2.590   6.550
   88    NH2  ARG  40           NH1      ARG  40  -7.900  -2.310   8.420
   89    H    ARG  40           H        ARG  40  -6.820  -5.200   2.830
   90    HE   ARG  40           HE       ARG  40  -6.280  -3.730   7.310
   91   1HH1  ARG  40           HH2      ARG  40  -9.280  -2.960   5.630
   92   2HH1  ARG  40           HH2      ARG  40  -9.830  -1.950   6.920
   93   1HH2  ARG  40           HH1      ARG  40  -7.030  -2.420   8.890
   94   2HH2  ARG  40           HH1      ARG  40  -8.600  -1.710   8.790
   95    H    CYS  41           H        CYS  41  -5.220  -1.620   1.260
   96    H    LYS  42           H        LYS  42  -1.350  -2.900   2.170
   97   1HZ   LYS  42           HZ1      LYS  42  -1.310  -3.380   9.280
   98   2HZ   LYS  42           HZ2      LYS  42  -2.870  -3.090   9.610
   99   3HZ   LYS  42           HZ3      LYS  42  -2.460  -4.270   8.550
  100    H    CYS  43           H        CYS  43   0.560   0.950   2.860
  101    H    ILE  44           H        ILE  44   4.720   0.570   1.260
  102    NH1  ARG  45           NH1      ARG  45   8.180  10.270   3.130
  103    NH2  ARG  45           NH2      ARG  45   8.630  10.840   0.980
  104    H    ARG  45           H        ARG  45   6.900   2.930   4.370
  105    HE   ARG  45           HE       ARG  45   7.360   8.790   0.380
  106   1HH1  ARG  45           HH1      ARG  45   7.740   9.670   3.790
  107   2HH1  ARG  45           HH1      ARG  45   8.670  11.080   3.430
  108   1HH2  ARG  45           HH2      ARG  45   8.580  10.660   0.000
  109   2HH2  ARG  45           HH2      ARG  45   9.100  11.650   1.330
  110    H    GLN  46           H        GLU  46  10.430   5.040   3.300
  111    H    CYS  47           H        CYS  47   9.990   6.220   7.290
   
  Start of MODEL           3
 Raw file had 111 H/Q atoms
  Start of MODEL    3
    1   1H    LYS   1           H2       LYS   1  12.370   2.450  11.680
    2   2H    LYS   1           H3       LYS   1  12.860   3.960  11.210
    3   3H    LYS   1           H1       LYS   1  12.550   3.640  12.790
    4   1HZ   LYS   1           HZ1      LYS   1   8.670   5.710  15.010
    5   2HZ   LYS   1           HZ2      LYS   1   9.530   5.400  16.360
    6   3HZ   LYS   1           HZ3      LYS   1   8.530   6.710  16.290
    7    H    ILE   2           H        ILE   2   8.860   2.630  11.320
    8    H    CYS   3           H        CYS   3   7.740   3.680   7.320
    9    NH1  ARG   4           NH1      ARG   4   2.760  -4.240   9.060
   10    NH2  ARG   4           NH2      ARG   4   2.370  -2.830  10.790
   11    H    ARG   4           H        ARG   4   3.740   3.300   8.430
   12    HE   ARG   4           HE       ARG   4   3.220  -1.080   9.270
   13   1HH1  ARG   4           HH1      ARG   4   3.030  -4.390   8.110
   14   2HH1  ARG   4           HH1      ARG   4   2.520  -5.000   9.660
   15   1HH2  ARG   4           HH2      ARG   4   2.340  -1.910  11.190
   16   2HH2  ARG   4           HH2      ARG   4   2.100  -3.620  11.330
   17    NH1  ARG   5           NH2      ARG   5  -2.590   9.020   6.900
   18    NH2  ARG   5           NH1      ARG   5  -3.600   8.270   5.030
   19    H    ARG   5           H        ARG   5   1.780   2.680   5.070
   20    HE   ARG   5           HE       ARG   5  -1.520   6.800   4.990
   21   1HH1  ARG   5           HH2      ARG   5  -1.820   8.940   7.530
   22   2HH1  ARG   5           HH2      ARG   5  -3.260   9.750   6.980
   23   1HH2  ARG   5           HH1      ARG   5  -3.540   7.790   4.160
   24   2HH2  ARG   5           HH1      ARG   5  -4.320   8.940   5.190
   25    NH1  ARG   6           NH2      ARG   6  -7.160   5.770   6.510
   26    NH2  ARG   6           NH1      ARG   6  -8.660   4.200   5.980
   27    H    ARG   6           H        ARG   6  -2.540   2.800   5.620
   28    HE   ARG   6           HE       ARG   6  -6.740   3.000   5.290
   29   1HH1  ARG   6           HH2      ARG   6  -6.330   6.090   6.060
   30   2HH1  ARG   6           HH2      ARG   6  -7.810   6.410   6.910
   31   1HH2  ARG   6           HH1      ARG   6  -8.790   3.390   5.410
   32   2HH2  ARG   6           HH1      ARG   6  -9.410   4.830   6.180
   33    H    SER   7           H        SER   7  -3.740   2.350   1.250
   34    HG   SER   7           HG       SER   7  -1.740   4.040  -2.230
   35    H    ALA   8           H        ALA   8  -2.680   6.360   0.540
   36    H    GLY   9           H        GLY   9  -4.680   5.660  -2.160
   37    H    PHE  10           H        PHE  10  -4.130   3.910  -3.470
   38    H    LYS  11           H        LYS  11  -8.250   2.440  -4.080
   39   1HZ   LYS  11           HZ3      LYS  11  -8.720   7.670  -3.960
   40   2HZ   LYS  11           HZ1      LYS  11  -8.390   8.760  -2.790
   41   3HZ   LYS  11           HZ2      LYS  11  -7.330   7.550  -3.090
   42    H    GLY  12           H        GLY  12  -8.090   0.310  -0.670
   43    H    CYS  14           H        CYS  14  -6.970  -5.100  -1.330
   44    H    MET  15           H        MET  15  -7.470  -6.380  -4.640
   45    H    SER  16           H        SER  16  -6.000  -6.460  -6.960
   46    HG   SER  16           HG       SER  16  -5.430  -4.170  -9.020
   47    H    ASN  17           H        ASN  17  -3.180  -7.800  -5.920
   48   1HD2  ASN  17           HD2      ASN  17  -1.400  -9.740  -2.420
   49   2HD2  ASN  17           HD2      ASN  17  -0.820 -10.290  -3.970
   50    H    LYS  18           H        LYS  18  -0.130  -7.070  -7.890
   51   1HZ   LYS  18           HZ1      LYS  18   3.310  -6.950 -13.810
   52   2HZ   LYS  18           HZ2      LYS  18   3.880  -8.430 -13.460
   53   3HZ   LYS  18           HZ3      LYS  18   2.260  -8.180 -13.570
   54    H    ASN  19           H        ASN  19  -1.170  -4.620  -8.770
   55   1HD2  ASN  19           HD2      ASN  19  -2.040  -2.650 -12.840
   56   2HD2  ASN  19           HD2      ASN  19  -2.260  -1.360 -11.690
   57    H    CYS  20           H        CYS  20  -1.670  -3.370  -6.580
   58    H    ALA  21           H        ALA  21   0.870  -3.000  -5.320
   59    H    GLN  22           H        GLU  22   1.900  -1.460  -7.610
   60    H    VAL  23           H        VAL  23   0.110   1.030  -7.480
   61    H    CYS  24           H        CYS  24   0.800   2.040  -4.810
   62    H    GLN  25           H        GLU  25   3.770   2.320  -5.390
   63    H    GLN  26           H        GLU  26   3.690   4.310  -7.430
   64    H    GLU  27           H        GLN  27   2.730   6.210  -5.840
   65    H    GLY  28           H        GLY  28   4.700   7.020  -4.340
   66    CH2  TRP  29           CH2      TRP  29   2.900   5.910   3.800
   67    H    TRP  29           H        TRP  29   5.600   5.660  -3.010
   68    HE1  TRP  29           HE1      TRP  29   1.240   6.810   0.020
   69    H    GLY  30           H        GLY  30   7.280   2.930   0.030
   70    H    GLY  31           H        GLY  31   6.390   1.400  -2.040
   71    H    GLY  32           H        GLY  32   4.300  -2.440  -2.140
   72    H    ASN  33           H        ASN  33   1.480  -3.900   0.500
   73   1HD2  ASN  33           HD2      ASN  33   3.890  -7.610  -0.230
   74   2HD2  ASN  33           HD2      ASN  33   3.730  -6.720  -1.730
   75    H    CYS  34           H        CYS  34  -0.570  -7.220  -0.350
   76    H    ASP  35           H        ASP  35  -1.500  -5.090   2.750
   77    H    GLY  36           H        GLY  36  -0.550  -7.120   6.530
   78    H    PHE  38           H        PHE  38  -6.220  -8.540   5.860
   79    NH1  ARG  39           NH2      ARG  39 -12.260  -9.020  -1.080
   80    NH2  ARG  39           NH1      ARG  39 -11.830 -11.230  -0.700
   81    H    ARG  39           H        ARG  39  -7.880  -6.790   4.000
   82    HE   ARG  39           HE       ARG  39  -9.640 -10.400   0.160
   83   1HH1  ARG  39           HH2      ARG  39 -11.960  -8.070  -1.040
   84   2HH1  ARG  39           HH2      ARG  39 -13.130  -9.270  -1.490
   85   1HH2  ARG  39           HH1      ARG  39 -11.260 -11.950  -0.330
   86   2HH2  ARG  39           HH1      ARG  39 -12.700 -11.440  -1.140
   87    NH1  ARG  40           NH2      ARG  40  -9.210   1.980   2.810
   88    NH2  ARG  40           NH1      ARG  40  -7.650   3.200   1.680
   89    H    ARG  40           H        ARG  40  -6.280  -5.100   2.500
   90    HE   ARG  40           HE       ARG  40  -6.280   1.130   1.800
   91   1HH1  ARG  40           HH2      ARG  40  -9.520   1.090   3.160
   92   2HH1  ARG  40           HH2      ARG  40  -9.800   2.780   2.880
   93   1HH2  ARG  40           HH1      ARG  40  -6.810   3.240   1.130
   94   2HH2  ARG  40           HH1      ARG  40  -8.240   4.000   1.750
   95    H    CYS  41           H        CYS  41  -5.770  -2.040  -0.050
   96    H    LYS  42           H        LYS  42  -1.890  -2.510   1.570
   97   1HZ   LYS  42           HZ3      LYS  42  -0.440  -0.640   8.630
   98   2HZ   LYS  42           HZ1      LYS  42  -0.590   0.580   7.570
   99   3HZ   LYS  42           HZ2      LYS  42  -1.350   0.670   9.000
  100    H    CYS  43           H        CYS  43   0.220   1.040   2.900
  101    H    ILE  44           H        ILE  44   4.380   0.490   1.360
  102    NH1  ARG  45           NH1      ARG  45   6.240   9.420   1.980
  103    NH2  ARG  45           NH2      ARG  45   6.870   9.730   4.150
  104    H    ARG  45           H        ARG  45   6.930   2.250   4.490
  105    HE   ARG  45           HE       ARG  45   8.120   7.660   3.880
  106   1HH1  ARG  45           HH1      ARG  45   6.270   8.880   1.130
  107   2HH1  ARG  45           HH1      ARG  45   5.740  10.280   1.990
  108   1HH2  ARG  45           HH2      ARG  45   7.270   9.370   4.990
  109   2HH2  ARG  45           HH2      ARG  45   6.430  10.620   4.140
  110    H    GLN  46           H        GLU  46  10.800   3.660   3.300
  111    H    CYS  47           H        CYS  47  10.750   4.800   7.520
   
  Start of MODEL           4
 Raw file had 111 H/Q atoms
  Start of MODEL    4
    1   1H    LYS   1           H3       LYS   1  13.180   5.240  10.560
    2   2H    LYS   1           H1       LYS   1  13.310   4.980  12.170
    3   3H    LYS   1           H2       LYS   1  13.670   3.780  11.140
    4   1HZ   LYS   1           HZ3      LYS   1   7.860   8.460  12.100
    5   2HZ   LYS   1           HZ1      LYS   1   8.520   9.460  13.210
    6   3HZ   LYS   1           HZ2      LYS   1   8.310   9.990  11.670
    7    H    ILE   2           H        ILE   2   9.410   3.040  10.730
    8    H    CYS   3           H        CYS   3   8.470   4.610   6.760
    9    NH1  ARG   4           NH1      ARG   4   4.020  -3.250   8.690
   10    NH2  ARG   4           NH2      ARG   4   1.800  -3.510   8.070
   11    H    ARG   4           H        ARG   4   4.690   3.850   8.260
   12    HE   ARG   4           HE       ARG   4   2.050  -1.240   7.200
   13   1HH1  ARG   4           HH1      ARG   4   4.840  -2.680   8.650
   14   2HH1  ARG   4           HH1      ARG   4   4.030  -4.100   9.210
   15   1HH2  ARG   4           HH2      ARG   4   1.040  -3.150   7.530
   16   2HH2  ARG   4           HH2      ARG   4   1.720  -4.360   8.560
   17    NH1  ARG   5           NH2      ARG   5   4.130   9.220   6.140
   18    NH2  ARG   5           NH1      ARG   5   4.110   9.910   8.290
   19    H    ARG   5           H        ARG   5   2.280   3.470   4.920
   20    HE   ARG   5           HE       ARG   5   2.130   8.420   8.490
   21   1HH1  ARG   5           HH2      ARG   5   3.800   8.590   5.440
   22   2HH1  ARG   5           HH2      ARG   5   4.940   9.780   5.980
   23   1HH2  ARG   5           HH1      ARG   5   3.780   9.820   9.230
   24   2HH2  ARG   5           HH1      ARG   5   4.920  10.470   8.100
   25    NH1  ARG   6           NH2      ARG   6  -3.690   5.470   8.540
   26    NH2  ARG   6           NH1      ARG   6  -1.860   4.140   8.770
   27    H    ARG   6           H        ARG   6  -1.980   4.830   5.340
   28    HE   ARG   6           HE       ARG   6  -3.190   2.550   7.350
   29   1HH1  ARG   6           HH2      ARG   6  -4.620   5.580   8.200
   30   2HH1  ARG   6           HH2      ARG   6  -3.270   6.160   9.130
   31   1HH2  ARG   6           HH1      ARG   6  -1.430   3.240   8.720
   32   2HH2  ARG   6           HH1      ARG   6  -1.430   4.870   9.300
   33    H    SER   7           H        SER   7  -2.160   2.990   1.510
   34    HG   SER   7           HG       SER   7  -1.640   3.500  -2.720
   35    H    ALA   8           H        ALA   8  -3.400   6.900   0.440
   36    H    GLY   9           H        GLY   9  -3.980   6.430  -2.390
   37    H    PHE  10           H        PHE  10  -6.140   4.570  -2.610
   38    H    LYS  11           H        LYS  11  -8.160   2.140  -5.310
   39   1HZ   LYS  11           HZ1      LYS  11 -13.750   3.920  -3.310
   40   2HZ   LYS  11           HZ2      LYS  11 -13.540   5.430  -2.730
   41   3HZ   LYS  11           HZ3      LYS  11 -14.680   5.130  -3.890
   42    H    GLY  12           H        GLY  12 -10.210   0.380  -2.110
   43    H    CYS  14           H        CYS  14  -7.700  -5.050  -2.260
   44    H    MET  15           H        MET  15  -6.880  -7.440  -5.080
   45    H    SER  16           H        SER  16  -4.130  -7.840  -5.130
   46    HG   SER  16           HG       SER  16  -0.240  -9.880  -7.190
   47    H    ASN  17           H        ASN  17  -0.350  -8.850  -3.350
   48   1HD2  ASN  17           HD2      ASN  17   4.270  -8.310  -3.270
   49   2HD2  ASN  17           HD2      ASN  17   3.730  -6.780  -2.650
   50    H    LYS  18           H        LYS  18   0.880  -7.620  -5.430
   51   1HZ   LYS  18           HZ2      LYS  18   2.800  -3.680 -10.680
   52   2HZ   LYS  18           HZ3      LYS  18   4.040  -4.470  -9.960
   53   3HZ   LYS  18           HZ1      LYS  18   4.090  -4.150 -11.560
   54    H    ASN  19           H        ASN  19  -1.130  -5.970  -6.870
   55   1HD2  ASN  19           HD2      ASN  19  -3.800  -5.710 -10.310
   56   2HD2  ASN  19           HD2      ASN  19  -3.780  -4.080  -9.680
   57    H    CYS  20           H        CYS  20  -1.180  -3.990  -4.760
   58    H    ALA  21           H        ALA  21   1.330  -3.040  -4.360
   59    H    GLN  22           H        GLU  22   1.520  -1.940  -7.080
   60    H    VAL  23           H        VAL  23  -0.330   0.650  -6.870
   61    H    CYS  24           H        CYS  24   1.230   1.840  -5.010
   62    H    GLN  25           H        GLU  25   3.670   2.230  -5.900
   63    H    GLN  26           H        GLU  26   3.220   4.110  -7.910
   64    H    GLU  27           H        GLN  27   2.920   6.080  -6.060
   65    H    GLY  28           H        GLY  28   5.070   7.180  -5.180
   66    CH2  TRP  29           CH2      TRP  29   3.660   6.470   3.510
   67    H    TRP  29           H        TRP  29   5.020   6.280  -2.890
   68    HE1  TRP  29           HE1      TRP  29   1.690   7.240  -0.160
   69    H    GLY  30           H        GLY  30   7.960   3.450  -0.800
   70    H    GLY  31           H        GLY  31   6.560   1.730  -2.650
   71    H    GLY  32           H        GLY  32   4.800  -2.210  -1.890
   72    H    ASN  33           H        ASN  33   1.770  -2.630   1.000
   73   1HD2  ASN  33           HD2      ASN  33   2.970  -4.170   4.270
   74   2HD2  ASN  33           HD2      ASN  33   3.250  -3.570   2.660
   75    H    CYS  34           H        CYS  34  -0.450  -6.240  -0.140
   76    H    ASP  35           H        ASP  35  -2.960  -4.930   3.090
   77    H    GLY  36           H        GLY  36  -2.670  -8.860   4.830
   78    H    PHE  38           H        PHE  38  -8.300  -9.750   1.860
   79    NH1  ARG  39           NH1      ARG  39 -14.120  -6.910   0.930
   80    NH2  ARG  39           NH2      ARG  39 -14.680  -7.680  -1.130
   81    H    ARG  39           H        ARG  39  -8.220  -6.500   1.840
   82    HE   ARG  39           HE       ARG  39 -12.280  -7.300  -1.670
   83   1HH1  ARG  39           HH1      ARG  39 -13.410  -6.670   1.590
   84   2HH1  ARG  39           HH1      ARG  39 -15.080  -6.970   1.210
   85   1HH2  ARG  39           HH2      ARG  39 -14.410  -8.060  -2.010
   86   2HH2  ARG  39           HH2      ARG  39 -15.630  -7.720  -0.830
   87    NH1  ARG  40           NH2      ARG  40 -10.600  -3.800   7.030
   88    NH2  ARG  40           NH1      ARG  40 -11.440  -4.900   5.270
   89    H    ARG  40           H        ARG  40  -7.040  -4.870   2.700
   90    HE   ARG  40           HE       ARG  40  -8.940  -4.850   4.680
   91   1HH1  ARG  40           HH2      ARG  40  -9.820  -3.410   7.510
   92   2HH1  ARG  40           HH2      ARG  40 -11.490  -3.910   7.480
   93   1HH2  ARG  40           HH1      ARG  40 -11.370  -5.330   4.370
   94   2HH2  ARG  40           HH1      ARG  40 -12.290  -4.940   5.790
   95    H    CYS  41           H        CYS  41  -5.500  -0.920   1.580
   96    H    LYS  42           H        LYS  42  -1.790  -2.030   2.680
   97   1HZ   LYS  42           HZ2      LYS  42  -3.990  -0.630   7.630
   98   2HZ   LYS  42           HZ3      LYS  42  -3.130  -0.880   9.000
   99   3HZ   LYS  42           HZ1      LYS  42  -4.040   0.460   8.840
  100    H    CYS  43           H        CYS  43   0.820   1.630   3.110
  101    H    ILE  44           H        ILE  44   4.790   1.300   1.030
  102    NH1  ARG  45           NH1      ARG  45   6.300   8.720   0.810
  103    NH2  ARG  45           NH2      ARG  45   6.800  10.200   2.450
  104    H    ARG  45           H        ARG  45   7.490   2.930   4.020
  105    HE   ARG  45           HE       ARG  45   8.680   8.660   2.980
  106   1HH1  ARG  45           HH1      ARG  45   6.510   7.880   0.300
  107   2HH1  ARG  45           HH1      ARG  45   5.550   9.310   0.530
  108   1HH2  ARG  45           HH2      ARG  45   7.390  10.530   3.180
  109   2HH2  ARG  45           HH2      ARG  45   6.020  10.750   2.150
  110    H    GLN  46           H        GLU  46  11.660   3.410   3.150
  111    H    CYS  47           H        CYS  47  11.450   5.250   7.140
   
  Start of MODEL           5
 Raw file had 111 H/Q atoms
  Start of MODEL    5
    1   1H    LYS   1           H1       LYS   1  10.980  10.470   9.350
    2   2H    LYS   1           H2       LYS   1  11.470  10.690  10.890
    3   3H    LYS   1           H3       LYS   1  12.260   9.620   9.910
    4   1HZ   LYS   1           HZ2      LYS   1   6.450  12.880  10.440
    5   2HZ   LYS   1           HZ3      LYS   1   7.540  14.090  10.700
    6   3HZ   LYS   1           HZ1      LYS   1   6.820  13.920   9.230
    7    H    ILE   2           H        ILE   2  10.040   6.580  11.030
    8    H    CYS   3           H        CYS   3   8.140   5.760   7.150
    9    NH1  ARG   4           NH1      ARG   4   8.410  -0.660  11.770
   10    NH2  ARG   4           NH2      ARG   4   7.750   1.140  12.970
   11    H    ARG   4           H        ARG   4   4.880   4.260   8.970
   12    HE   ARG   4           HE       ARG   4   6.310   1.640  10.970
   13   1HH1  ARG   4           HH1      ARG   4   8.350  -1.210  10.940
   14   2HH1  ARG   4           HH1      ARG   4   9.000  -0.930  12.520
   15   1HH2  ARG   4           HH2      ARG   4   7.250   2.000  13.080
   16   2HH2  ARG   4           HH2      ARG   4   8.330   0.800  13.710
   17    NH1  ARG   5           NH2      ARG   5  -2.520   5.520  10.130
   18    NH2  ARG   5           NH1      ARG   5  -2.020   3.310  10.250
   19    H    ARG   5           H        ARG   5   2.680   2.690   5.970
   20    HE   ARG   5           HE       ARG   5   0.230   4.090   9.510
   21   1HH1  ARG   5           HH2      ARG   5  -2.180   6.450  10.020
   22   2HH1  ARG   5           HH2      ARG   5  -3.440   5.350  10.500
   23   1HH2  ARG   5           HH1      ARG   5  -1.320   2.600  10.270
   24   2HH2  ARG   5           HH1      ARG   5  -2.950   3.120  10.580
   25    NH1  ARG   6           NH2      ARG   6  -7.390   5.190   5.160
   26    NH2  ARG   6           NH1      ARG   6  -7.750   2.960   5.210
   27    H    ARG   6           H        ARG   6  -1.000   4.340   5.160
   28    HE   ARG   6           HE       ARG   6  -5.480   2.810   4.220
   29   1HH1  ARG   6           HH2      ARG   6  -6.780   5.970   4.990
   30   2HH1  ARG   6           HH2      ARG   6  -8.300   5.330   5.550
   31   1HH2  ARG   6           HH1      ARG   6  -7.410   2.020   5.150
   32   2HH2  ARG   6           HH1      ARG   6  -8.660   3.150   5.560
   33    H    SER   7           H        SER   7  -2.510   2.230   1.530
   34    HG   SER   7           HG       SER   7  -4.390   2.330  -0.870
   35    H    ALA   8           H        ALA   8  -2.070   5.250   1.370
   36    H    GLY   9           H        GLY   9  -2.190   7.060  -2.320
   37    H    PHE  10           H        PHE  10  -3.330   5.110  -3.050
   38    H    LYS  11           H        LYS  11  -7.350   4.300  -4.080
   39   1HZ   LYS  11           HZ3      LYS  11  -7.400   7.570   0.180
   40   2HZ   LYS  11           HZ1      LYS  11  -6.920   7.690   1.730
   41   3HZ   LYS  11           HZ2      LYS  11  -6.200   6.620   0.740
   42    H    GLY  12           H        GLY  12  -8.560   1.270  -1.680
   43    H    CYS  14           H        CYS  14  -7.840  -4.090  -2.160
   44    H    MET  15           H        MET  15  -8.280  -5.900  -5.500
   45    H    SER  16           H        SER  16  -5.810  -6.770  -6.620
   46    HG   SER  16           HG       SER  16  -2.490  -7.000  -9.540
   47    H    ASN  17           H        ASN  17  -3.030  -9.260  -5.060
   48   1HD2  ASN  17           HD2      ASN  17  -1.000  -9.310  -0.510
   49   2HD2  ASN  17           HD2      ASN  17  -2.240  -9.600  -1.690
   50    H    LYS  18           H        LYS  18  -0.470  -8.440  -6.590
   51   1HZ   LYS  18           HZ3      LYS  18   0.070  -8.150 -12.880
   52   2HZ   LYS  18           HZ1      LYS  18  -0.900  -6.850 -12.710
   53   3HZ   LYS  18           HZ2      LYS  18   0.470  -6.710 -13.570
   54    H    ASN  19           H        ASN  19  -1.570  -5.900  -7.430
   55   1HD2  ASN  19           HD2      ASN  19  -3.090  -3.060 -11.280
   56   2HD2  ASN  19           HD2      ASN  19  -2.560  -2.120  -9.920
   57    H    CYS  20           H        CYS  20  -1.750  -4.350  -5.120
   58    H    ALA  21           H        ALA  21   1.160  -3.980  -4.490
   59    H    GLN  22           H        GLU  22   2.030  -2.800  -6.670
   60    H    VAL  23           H        VAL  23   0.550  -0.260  -6.770
   61    H    CYS  24           H        CYS  24   1.420   0.940  -4.610
   62    H    GLN  25           H        GLU  25   4.310   1.170  -5.070
   63    H    GLN  26           H        GLU  26   4.140   3.190  -6.980
   64    H    GLU  27           H        GLN  27   3.050   5.140  -5.780
   65    H    GLY  28           H        GLY  28   5.260   7.080  -4.830
   66    CH2  TRP  29           CH2      TRP  29   2.940   5.720   3.740
   67    H    TRP  29           H        TRP  29   5.560   5.080  -2.950
   68    HE1  TRP  29           HE1      TRP  29   1.570   6.670  -0.150
   69    H    GLY  30           H        GLY  30   7.830   2.950   0.270
   70    H    GLY  31           H        GLY  31   7.120   0.380   0.160
   71    H    GLY  32           H        GLY  32   4.970  -3.230  -1.090
   72    H    ASN  33           H        ASN  33   1.480  -4.150   1.300
   73   1HD2  ASN  33           HD2      ASN  33   2.660  -8.420   3.020
   74   2HD2  ASN  33           HD2      ASN  33   3.460  -7.910   1.560
   75    H    CYS  34           H        CYS  34  -1.140  -6.800  -0.950
   76    H    ASP  35           H        ASP  35  -3.410  -6.010   2.700
   77    H    GLY  36           H        GLY  36  -3.250 -10.050   3.500
   78    H    PHE  38           H        PHE  38  -9.040  -9.800   0.700
   79    NH1  ARG  39           NH1      ARG  39 -11.800  -9.500   1.550
   80    NH2  ARG  39           NH2      ARG  39 -11.970  -9.770  -0.660
   81    H    ARG  39           H        ARG  39  -8.590  -6.630   1.520
   82    HE   ARG  39           HE       ARG  39 -11.870  -7.250  -0.740
   83   1HH1  ARG  39           HH1      ARG  39 -12.130  -8.940   2.310
   84   2HH1  ARG  39           HH1      ARG  39 -11.610 -10.470   1.680
   85   1HH2  ARG  39           HH2      ARG  39 -12.380  -9.430  -1.510
   86   2HH2  ARG  39           HH2      ARG  39 -11.810 -10.750  -0.550
   87    NH1  ARG  40           NH1      ARG  40  -5.560   0.590   3.100
   88    NH2  ARG  40           NH2      ARG  40  -6.830   0.540   1.240
   89    H    ARG  40           H        ARG  40  -7.370  -5.040   2.210
   90    HE   ARG  40           HE       ARG  40  -8.690  -0.100   2.780
   91   1HH1  ARG  40           HH1      ARG  40  -5.430   0.420   4.080
   92   2HH1  ARG  40           HH1      ARG  40  -4.810   0.930   2.540
   93   1HH2  ARG  40           HH2      ARG  40  -7.620   0.180   0.740
   94   2HH2  ARG  40           HH2      ARG  40  -6.080   0.980   0.750
   95    H    CYS  41           H        CYS  41  -5.220  -1.340   1.620
   96    H    LYS  42           H        LYS  42  -1.590  -2.900   2.600
   97   1HZ   LYS  42           HZ3      LYS  42  -2.810  -1.300   8.290
   98   2HZ   LYS  42           HZ1      LYS  42  -3.800  -0.350   7.410
   99   3HZ   LYS  42           HZ2      LYS  42  -4.440  -1.390   8.510
  100    H    CYS  43           H        CYS  43   1.050   0.530   3.900
  101    H    ILE  44           H        ILE  44   4.980   0.190   2.210
  102    NH1  ARG  45           NH1      ARG  45  11.310   5.000  -1.090
  103    NH2  ARG  45           NH2      ARG  45  10.630   6.900  -2.120
  104    H    ARG  45           H        ARG  45   7.240   2.920   4.890
  105    HE   ARG  45           HE       ARG  45   9.070   7.120  -0.180
  106   1HH1  ARG  45           HH1      ARG  45  11.170   4.300  -0.390
  107   2HH1  ARG  45           HH1      ARG  45  11.990   4.860  -1.810
  108   1HH2  ARG  45           HH2      ARG  45   9.890   7.550  -2.300
  109   2HH2  ARG  45           HH2      ARG  45  11.360   6.780  -2.780
  110    H    GLN  46           H        GLU  46  10.680   5.140   3.460
  111    H    CYS  47           H        CYS  47   9.470   7.980   6.320
   
  Start of MODEL           6
 Raw file had 111 H/Q atoms
  Start of MODEL    6
    1   1H    LYS   1           H2       LYS   1  13.360   3.730   9.470
    2   2H    LYS   1           H3       LYS   1  13.690   4.860  10.610
    3   3H    LYS   1           H1       LYS   1  13.620   3.280  11.010
    4   1HZ   LYS   1           HZ3      LYS   1  11.860   7.720  10.970
    5   2HZ   LYS   1           HZ1      LYS   1  11.360   9.190  11.460
    6   3HZ   LYS   1           HZ2      LYS   1  12.880   8.990  10.890
    7    H    ILE   2           H        ILE   2   9.970   2.400  10.850
    8    H    CYS   3           H        CYS   3   8.280   3.890   7.350
    9    NH1  ARG   4           NH1      ARG   4   2.050  -2.420   5.770
   10    NH2  ARG   4           NH2      ARG   4   1.600  -3.220   7.850
   11    H    ARG   4           H        ARG   4   3.990   4.240   8.380
   12    HE   ARG   4           HE       ARG   4   3.290  -1.540   8.590
   13   1HH1  ARG   4           HH1      ARG   4   2.450  -1.710   5.190
   14   2HH1  ARG   4           HH1      ARG   4   1.490  -3.150   5.380
   15   1HH2  ARG   4           HH2      ARG   4   1.500  -3.030   8.820
   16   2HH2  ARG   4           HH2      ARG   4   1.100  -3.980   7.440
   17    NH1  ARG   5           NH2      ARG   5  -1.160  10.460   7.460
   18    NH2  ARG   5           NH1      ARG   5   0.240   9.620   9.020
   19    H    ARG   5           H        ARG   5   1.780   3.280   5.000
   20    HE   ARG   5           HE       ARG   5   1.050   8.150   7.160
   21   1HH1  ARG   5           HH2      ARG   5  -1.610  10.410   6.570
   22   2HH1  ARG   5           HH2      ARG   5  -1.440  11.140   8.130
   23   1HH2  ARG   5           HH1      ARG   5   0.850   8.900   9.360
   24   2HH2  ARG   5           HH1      ARG   5  -0.100  10.320   9.640
   25    NH1  ARG   6           NH2      ARG   6  -5.790   1.860   0.740
   26    NH2  ARG   6           NH1      ARG   6  -7.940   1.250   0.840
   27    H    ARG   6           H        ARG   6  -2.270   4.100   5.470
   28    HE   ARG   6           HE       ARG   6  -7.800   1.900   3.260
   29   1HH1  ARG   6           HH2      ARG   6  -4.910   2.000   1.190
   30   2HH1  ARG   6           HH2      ARG   6  -5.840   1.780  -0.260
   31   1HH2  ARG   6           HH1      ARG   6  -8.710   0.850   1.340
   32   2HH2  ARG   6           HH1      ARG   6  -7.890   1.200  -0.160
   33    H    SER   7           H        SER   7  -2.870   2.810   1.210
   34    HG   SER   7           HG       SER   7  -3.730   1.870  -1.890
   35    H    ALA   8           H        ALA   8  -4.590   4.880   0.220
   36    H    GLY   9           H        GLY   9  -3.710   6.360  -2.940
   37    H    PHE  10           H        PHE  10  -4.650   3.970  -3.530
   38    H    LYS  11           H        LYS  11  -8.220   3.390  -4.770
   39   1HZ   LYS  11           HZ2      LYS  11 -11.260   7.570  -6.820
   40   2HZ   LYS  11           HZ3      LYS  11 -10.440   7.080  -8.160
   41   3HZ   LYS  11           HZ1      LYS  11 -11.520   6.080  -7.450
   42    H    GLY  12           H        GLY  12  -9.010   1.180  -1.430
   43    H    CYS  14           H        CYS  14  -7.650  -5.040  -2.140
   44    H    MET  15           H        MET  15  -5.700  -7.110  -5.390
   45    H    SER  16           H        SER  16  -3.490  -8.040  -5.310
   46    HG   SER  16           HG       SER  16   0.250 -10.700  -6.420
   47    H    ASN  17           H        ASN  17  -0.180  -9.150  -2.720
   48   1HD2  ASN  17           HD2      ASN  17   2.340  -9.670   0.870
   49   2HD2  ASN  17           HD2      ASN  17   3.540  -9.310  -0.340
   50    H    LYS  18           H        LYS  18   1.540  -8.000  -5.060
   51   1HZ   LYS  18           HZ1      LYS  18   4.980  -5.150 -10.780
   52   2HZ   LYS  18           HZ2      LYS  18   5.740  -4.270  -9.640
   53   3HZ   LYS  18           HZ3      LYS  18   6.600  -5.230 -10.660
   54    H    ASN  19           H        ASN  19  -0.320  -6.320  -6.180
   55   1HD2  ASN  19           HD2      ASN  19  -2.430  -6.960  -9.770
   56   2HD2  ASN  19           HD2      ASN  19  -1.980  -5.300  -9.500
   57    H    CYS  20           H        CYS  20  -1.050  -4.420  -4.440
   58    H    ALA  21           H        ALA  21   1.560  -3.300  -3.830
   59    H    GLN  22           H        GLU  22   2.100  -2.340  -6.590
   60    H    VAL  23           H        VAL  23   0.250   0.230  -7.020
   61    H    CYS  24           H        CYS  24   1.540   1.520  -4.890
   62    H    GLN  25           H        GLU  25   4.280   1.790  -5.580
   63    H    GLN  26           H        GLU  26   4.020   3.680  -7.710
   64    H    GLU  27           H        GLN  27   2.950   5.640  -6.220
   65    H    GLY  28           H        GLY  28   5.530   6.630  -5.090
   66    CH2  TRP  29           CH2      TRP  29   3.820   6.450   4.020
   67    H    TRP  29           H        TRP  29   5.590   5.390  -2.990
   68    HE1  TRP  29           HE1      TRP  29   2.690   8.040   0.260
   69    H    GLY  30           H        GLY  30   7.900   3.290   0.180
   70    H    GLY  31           H        GLY  31   6.760   1.410  -1.960
   71    H    GLY  32           H        GLY  32   4.820  -2.540  -1.280
   72    H    ASN  33           H        ASN  33   1.580  -2.900   1.500
   73   1HD2  ASN  33           HD2      ASN  33   3.100  -4.990   4.490
   74   2HD2  ASN  33           HD2      ASN  33   1.440  -5.000   3.970
   75    H    CYS  34           H        CYS  34  -0.460  -6.610   0.320
   76    H    ASP  35           H        ASP  35  -3.710  -4.880   2.480
   77    H    GLY  36           H        GLY  36  -4.300  -7.990   5.720
   78    H    PHE  38           H        PHE  38  -7.610  -7.390   3.280
   79    NH1  ARG  39           NH1      ARG  39 -15.190  -6.780  -0.180
   80    NH2  ARG  39           NH2      ARG  39 -14.770  -7.930   1.720
   81    H    ARG  39           H        ARG  39 -10.120  -6.080   1.580
   82    HE   ARG  39           HE       ARG  39 -12.410  -7.190   1.410
   83   1HH1  ARG  39           HH1      ARG  39 -14.890  -6.240  -0.960
   84   2HH1  ARG  39           HH1      ARG  39 -16.150  -7.040  -0.070
   85   1HH2  ARG  39           HH2      ARG  39 -14.150  -8.280   2.420
   86   2HH2  ARG  39           HH2      ARG  39 -15.740  -8.160   1.740
   87    NH1  ARG  40           NH1      ARG  40  -9.680   0.140   6.870
   88    NH2  ARG  40           NH2      ARG  40 -11.090   0.750   5.210
   89    H    ARG  40           H        ARG  40  -7.500  -4.220   1.320
   90    HE   ARG  40           HE       ARG  40  -9.880  -0.950   3.850
   91   1HH1  ARG  40           HH1      ARG  40  -9.120  -0.590   7.250
   92   2HH1  ARG  40           HH1      ARG  40 -10.050   0.860   7.450
   93   1HH2  ARG  40           HH2      ARG  40 -11.570   0.530   4.360
   94   2HH2  ARG  40           HH2      ARG  40 -11.460   1.450   5.830
   95    H    CYS  41           H        CYS  41  -5.690  -0.500   1.130
   96    H    LYS  42           H        LYS  42  -1.760  -1.850   1.940
   97   1HZ   LYS  42           HZ2      LYS  42  -4.880  -0.080   6.490
   98   2HZ   LYS  42           HZ3      LYS  42  -5.100  -0.300   8.100
   99   3HZ   LYS  42           HZ1      LYS  42  -4.660   1.160   7.530
  100    H    CYS  43           H        CYS  43   0.450   1.740   2.830
  101    H    ILE  44           H        ILE  44   4.670   0.930   1.460
  102    NH1  ARG  45           NH1      ARG  45   9.760   9.330   2.230
  103    NH2  ARG  45           NH2      ARG  45   9.600   9.190  -0.040
  104    H    ARG  45           H        ARG  45   7.050   2.540   4.670
  105    HE   ARG  45           HE       ARG  45   7.790   7.640   0.350
  106   1HH1  ARG  45           HH1      ARG  45   9.590   8.900   3.110
  107   2HH1  ARG  45           HH1      ARG  45  10.420  10.080   2.140
  108   1HH2  ARG  45           HH2      ARG  45   9.300   8.650  -0.830
  109   2HH2  ARG  45           HH2      ARG  45  10.270   9.930  -0.160
  110    H    GLN  46           H        GLU  46  11.010   3.610   3.230
  111    H    CYS  47           H        CYS  47  11.040   5.290   7.020
   
  Start of MODEL           7
 Raw file had 111 H/Q atoms
  Start of MODEL    7
    1   1H    LYS   1           H2       LYS   1  12.600   4.710  10.770
    2   2H    LYS   1           H3       LYS   1  12.430   6.150  11.540
    3   3H    LYS   1           H1       LYS   1  12.590   4.780  12.410
    4   1HZ   LYS   1           HZ2      LYS   1   7.650   9.760  12.380
    5   2HZ   LYS   1           HZ3      LYS   1   6.590   9.720  11.120
    6   3HZ   LYS   1           HZ1      LYS   1   6.170   9.100  12.580
    7    H    ILE   2           H        ILE   2   8.790   3.440  11.420
    8    H    CYS   3           H        CYS   3   7.890   4.080   7.340
    9    NH1  ARG   4           NH1      ARG   4   2.970  -3.280   6.750
   10    NH2  ARG   4           NH2      ARG   4   0.930  -3.180   7.710
   11    H    ARG   4           H        ARG   4   3.640   4.060   8.140
   12    HE   ARG   4           HE       ARG   4   1.070  -0.730   7.260
   13   1HH1  ARG   4           HH1      ARG   4   3.760  -2.840   6.330
   14   2HH1  ARG   4           HH1      ARG   4   2.960  -4.270   6.900
   15   1HH2  ARG   4           HH2      ARG   4   0.250  -2.670   8.240
   16   2HH2  ARG   4           HH2      ARG   4   0.920  -4.180   7.730
   17    NH1  ARG   5           NH2      ARG   5   0.470  11.370   5.740
   18    NH2  ARG   5           NH1      ARG   5   0.090  11.110   7.960
   19    H    ARG   5           H        ARG   5   1.820   3.630   4.550
   20    HE   ARG   5           HE       ARG   5   0.360   8.710   7.540
   21   1HH1  ARG   5           HH2      ARG   5   0.650  10.980   4.840
   22   2HH1  ARG   5           HH2      ARG   5   0.410  12.360   5.870
   23   1HH2  ARG   5           HH1      ARG   5   0.060  10.530   8.770
   24   2HH2  ARG   5           HH1      ARG   5   0.000  12.100   8.040
   25    NH1  ARG   6           NH2      ARG   6  -5.410   4.650   7.660
   26    NH2  ARG   6           NH1      ARG   6  -6.290   2.520   7.950
   27    H    ARG   6           H        ARG   6  -2.500   4.910   4.860
   28    HE   ARG   6           HE       ARG   6  -6.910   2.680   5.640
   29   1HH1  ARG   6           HH2      ARG   6  -5.290   5.410   7.020
   30   2HH1  ARG   6           HH2      ARG   6  -5.070   4.700   8.590
   31   1HH2  ARG   6           HH1      ARG   6  -6.840   1.790   7.550
   32   2HH2  ARG   6           HH1      ARG   6  -5.930   2.460   8.870
   33    H    SER   7           H        SER   7  -3.160   3.020   0.770
   34    HG   SER   7           HG       SER   7  -1.320   3.500  -3.250
   35    H    ALA   8           H        ALA   8  -1.820   6.680  -1.700
   36    H    GLY   9           H        GLY   9  -5.270   6.480  -2.950
   37    H    PHE  10           H        PHE  10  -4.000   4.340  -3.980
   38    H    LYS  11           H        LYS  11  -7.390   3.990  -3.310
   39   1HZ   LYS  11           HZ1      LYS  11  -5.890   6.050   1.350
   40   2HZ   LYS  11           HZ2      LYS  11  -5.110   7.380   0.870
   41   3HZ   LYS  11           HZ3      LYS  11  -5.820   7.340   2.350
   42    H    GLY  12           H        GLY  12  -7.690   0.830  -1.360
   43    H    CYS  14           H        CYS  14  -7.430  -4.020  -2.100
   44    H    MET  15           H        MET  15  -6.350  -6.390  -5.610
   45    H    SER  16           H        SER  16  -4.180  -7.490  -4.990
   46    HG   SER  16           HG       SER  16  -0.660 -10.720  -6.510
   47    H    ASN  17           H        ASN  17  -1.110  -9.210  -2.840
   48   1HD2  ASN  17           HD2      ASN  17   0.040  -8.240   1.340
   49   2HD2  ASN  17           HD2      ASN  17   1.530  -7.730   0.580
   50    H    LYS  18           H        LYS  18   0.910  -8.510  -5.020
   51   1HZ   LYS  18           HZ3      LYS  18   4.990 -10.090  -9.050
   52   2HZ   LYS  18           HZ1      LYS  18   5.780  -9.390 -10.300
   53   3HZ   LYS  18           HZ2      LYS  18   5.180  -8.460  -9.100
   54    H    ASN  19           H        ASN  19  -0.670  -6.610  -6.520
   55   1HD2  ASN  19           HD2      ASN  19  -2.990  -6.460 -10.050
   56   2HD2  ASN  19           HD2      ASN  19  -2.290  -4.930  -9.600
   57    H    CYS  20           H        CYS  20  -1.150  -4.400  -4.560
   58    H    ALA  21           H        ALA  21   1.380  -3.540  -4.150
   59    H    GLN  22           H        GLU  22   2.030  -2.790  -6.750
   60    H    VAL  23           H        VAL  23   0.290  -0.220  -7.090
   61    H    CYS  24           H        CYS  24   1.480   1.140  -5.200
   62    H    GLN  25           H        GLU  25   3.980   1.620  -6.110
   63    H    GLN  26           H        GLU  26   3.950   3.230  -8.340
   64    H    GLU  27           H        GLN  27   2.880   5.180  -6.630
   65    H    GLY  28           H        GLY  28   4.910   6.210  -5.240
   66    CH2  TRP  29           CH2      TRP  29   3.490   6.640   3.120
   67    H    TRP  29           H        TRP  29   5.680   5.170  -3.620
   68    HE1  TRP  29           HE1      TRP  29   1.840   7.120  -0.740
   69    H    GLY  30           H        GLY  30   7.820   3.340  -0.170
   70    H    GLY  31           H        GLY  31   6.880   1.360  -2.060
   71    H    GLY  32           H        GLY  32   4.670  -2.370  -1.750
   72    H    ASN  33           H        ASN  33   1.810  -2.580   1.450
   73   1HD2  ASN  33           HD2      ASN  33   2.030  -3.510   5.180
   74   2HD2  ASN  33           HD2      ASN  33   2.850  -3.160   3.690
   75    H    CYS  34           H        CYS  34  -0.370  -6.310   0.340
   76    H    ASP  35           H        ASP  35  -3.640  -4.900   2.770
   77    H    GLY  36           H        GLY  36  -3.160  -8.880   4.140
   78    H    PHE  38           H        PHE  38  -9.310  -9.310   1.180
   79    NH1  ARG  39           NH1      ARG  39 -11.670  -8.480  -0.310
   80    NH2  ARG  39           NH2      ARG  39 -12.710  -8.960   1.650
   81    H    ARG  39           H        ARG  39  -8.760  -6.220   1.680
   82    HE   ARG  39           HE       ARG  39 -12.700  -6.520   2.000
   83   1HH1  ARG  39           HH1      ARG  39 -11.400  -7.780  -0.990
   84   2HH1  ARG  39           HH1      ARG  39 -11.560  -9.450  -0.520
   85   1HH2  ARG  39           HH2      ARG  39 -13.420  -8.660   2.280
   86   2HH2  ARG  39           HH2      ARG  39 -12.520  -9.930   1.540
   87    NH1  ARG  40           NH1      ARG  40 -10.260   0.950   4.580
   88    NH2  ARG  40           NH2      ARG  40 -10.700   0.910   2.380
   89    H    ARG  40           H        ARG  40  -7.300  -4.540   1.950
   90    HE   ARG  40           HE       ARG  40  -9.060  -1.130   2.510
   91   1HH1  ARG  40           HH1      ARG  40  -9.580   0.720   5.270
   92   2HH1  ARG  40           HH1      ARG  40 -10.990   1.610   4.740
   93   1HH2  ARG  40           HH2      ARG  40 -10.280   0.890   1.480
   94   2HH2  ARG  40           HH2      ARG  40 -11.510   1.470   2.550
   95    H    CYS  41           H        CYS  41  -5.820  -0.790   0.700
   96    H    LYS  42           H        LYS  42  -1.700  -1.780   1.750
   97   1HZ   LYS  42           HZ2      LYS  42  -3.490  -0.640   8.150
   98   2HZ   LYS  42           HZ3      LYS  42  -5.020   0.010   8.090
   99   3HZ   LYS  42           HZ1      LYS  42  -4.770  -1.600   7.790
  100    H    CYS  43           H        CYS  43   0.370   1.830   2.690
  101    H    ILE  44           H        ILE  44   4.540   0.720   1.320
  102    NH1  ARG  45           NH1      ARG  45  12.200   7.580   2.540
  103    NH2  ARG  45           NH2      ARG  45  11.630   8.800   0.750
  104    H    ARG  45           H        ARG  45   7.200   2.270   4.510
  105    HE   ARG  45           HE       ARG  45   9.740   7.150   0.500
  106   1HH1  ARG  45           HH1      ARG  45  11.990   6.900   3.240
  107   2HH1  ARG  45           HH1      ARG  45  12.990   8.170   2.650
  108   1HH2  ARG  45           HH2      ARG  45  10.940   9.120   0.110
  109   2HH2  ARG  45           HH2      ARG  45  12.470   9.310   0.900
  110    H    GLN  46           H        GLU  46  11.010   3.750   3.620
  111    H    CYS  47           H        CYS  47  11.190   5.300   7.680
   
  Start of MODEL           8
 Raw file had 111 H/Q atoms
  Start of MODEL    8
    1   1H    LYS   1           H1       LYS   1  11.490   5.980  11.860
    2   2H    LYS   1           H2       LYS   1  11.080   5.590  13.390
    3   3H    LYS   1           H3       LYS   1  11.610   4.430  12.350
    4   1HZ   LYS   1           HZ1      LYS   1   4.620   8.510  12.460
    5   2HZ   LYS   1           HZ2      LYS   1   5.910   9.510  12.490
    6   3HZ   LYS   1           HZ3      LYS   1   5.110   9.240  11.080
    7    H    ILE   2           H        ILE   2   7.890   3.650  10.950
    8    H    CYS   3           H        CYS   3   7.140   4.970   6.930
    9    NH1  ARG   4           NH1      ARG   4   2.720  -3.590   7.250
   10    NH2  ARG   4           NH2      ARG   4   0.500  -3.180   7.330
   11    H    ARG   4           H        ARG   4   3.650   3.440   8.210
   12    HE   ARG   4           HE       ARG   4   1.100  -0.880   6.630
   13   1HH1  ARG   4           HH1      ARG   4   3.640  -3.350   6.930
   14   2HH1  ARG   4           HH1      ARG   4   2.550  -4.470   7.690
   15   1HH2  ARG   4           HH2      ARG   4  -0.290  -2.580   7.220
   16   2HH2  ARG   4           HH2      ARG   4   0.380  -4.110   7.670
   17    NH1  ARG   5           NH2      ARG   5   2.290  10.150   7.650
   18    NH2  ARG   5           NH1      ARG   5   2.970   9.140   9.510
   19    H    ARG   5           H        ARG   5   1.920   3.660   5.010
   20    HE   ARG   5           HE       ARG   5   1.350   7.390   8.850
   21   1HH1  ARG   5           HH2      ARG   5   1.650  10.220   6.890
   22   2HH1  ARG   5           HH2      ARG   5   2.870  10.920   7.910
   23   1HH2  ARG   5           HH1      ARG   5   2.980   8.370  10.150
   24   2HH2  ARG   5           HH1      ARG   5   3.460   9.980   9.710
   25    NH1  ARG   6           NH2      ARG   6  -3.630   4.810   7.370
   26    NH2  ARG   6           NH1      ARG   6  -2.270   3.070   7.890
   27    H    ARG   6           H        ARG   6  -2.580   4.000   5.080
   28    HE   ARG   6           HE       ARG   6  -3.690   1.740   6.410
   29   1HH1  ARG   6           HH2      ARG   6  -4.430   5.190   6.900
   30   2HH1  ARG   6           HH2      ARG   6  -3.100   5.390   7.990
   31   1HH2  ARG   6           HH1      ARG   6  -1.880   2.180   7.640
   32   2HH2  ARG   6           HH1      ARG   6  -1.810   3.630   8.570
   33    H    SER   7           H        SER   7  -2.800   2.880   0.600
   34    HG   SER   7           HG       SER   7  -0.980   4.700  -2.950
   35    H    ALA   8           H        ALA   8  -1.610   6.980  -0.790
   36    H    GLY   9           H        GLY   9  -4.730   6.580  -2.890
   37    H    PHE  10           H        PHE  10  -3.470   4.200  -3.940
   38    H    LYS  11           H        LYS  11  -7.120   4.010  -3.920
   39   1HZ   LYS  11           HZ1      LYS  11  -7.780   7.920   0.850
   40   2HZ   LYS  11           HZ2      LYS  11  -6.330   7.410   0.290
   41   3HZ   LYS  11           HZ3      LYS  11  -6.570   9.000   0.670
   42    H    GLY  12           H        GLY  12  -7.700   1.400  -0.710
   43    H    CYS  14           H        CYS  14  -7.760  -4.390  -2.450
   44    H    MET  15           H        MET  15  -6.250  -5.820  -5.780
   45    H    SER  16           H        SER  16  -3.900  -7.170  -5.100
   46    HG   SER  16           HG       SER  16  -2.220  -8.410  -7.220
   47    H    ASN  17           H        ASN  17  -1.120  -9.100  -2.520
   48   1HD2  ASN  17           HD2      ASN  17  -0.180  -8.560   1.700
   49   2HD2  ASN  17           HD2      ASN  17   1.250  -7.760   1.140
   50    H    LYS  18           H        LYS  18   0.760  -8.490  -4.580
   51   1HZ   LYS  18           HZ3      LYS  18   2.560 -10.670 -11.010
   52   2HZ   LYS  18           HZ1      LYS  18   2.590  -9.220 -11.760
   53   3HZ   LYS  18           HZ2      LYS  18   3.930 -10.170 -11.770
   54    H    ASN  19           H        ASN  19  -0.430  -6.940  -6.670
   55   1HD2  ASN  19           HD2      ASN  19  -2.410  -6.880 -10.090
   56   2HD2  ASN  19           HD2      ASN  19  -1.480  -5.500  -9.570
   57    H    CYS  20           H        CYS  20  -0.910  -4.750  -4.580
   58    H    ALA  21           H        ALA  21   1.630  -3.890  -3.970
   59    H    GLN  22           H        GLU  22   2.440  -3.210  -6.540
   60    H    VAL  23           H        VAL  23   0.670  -0.860  -7.300
   61    H    CYS  24           H        CYS  24   1.430   0.830  -5.170
   62    H    GLN  25           H        GLU  25   4.230   1.200  -6.140
   63    H    GLN  26           H        GLU  26   4.100   2.890  -8.440
   64    H    GLU  27           H        GLN  27   2.620   4.840  -7.070
   65    H    GLY  28           H        GLY  28   4.680   5.970  -5.270
   66    CH2  TRP  29           CH2      TRP  29   2.420   6.320   2.840
   67    H    TRP  29           H        TRP  29   5.440   5.000  -3.710
   68    HE1  TRP  29           HE1      TRP  29   1.220   6.720  -1.210
   69    H    GLY  30           H        GLY  30   7.730   3.210  -0.420
   70    H    GLY  31           H        GLY  31   6.700   1.180  -2.500
   71    H    GLY  32           H        GLY  32   4.940  -2.790  -1.410
   72    H    ASN  33           H        ASN  33   1.640  -2.820   1.500
   73   1HD2  ASN  33           HD2      ASN  33   1.740  -3.500   5.230
   74   2HD2  ASN  33           HD2      ASN  33   2.950  -3.990   4.090
   75    H    CYS  34           H        CYS  34  -0.640  -6.490   0.290
   76    H    ASP  35           H        ASP  35  -3.280  -4.670   2.950
   77    H    GLY  36           H        GLY  36  -3.350  -8.620   4.360
   78    H    PHE  38           H        PHE  38  -9.500  -8.550   1.330
   79    NH1  ARG  39           NH1      ARG  39 -12.400  -8.480   0.320
   80    NH2  ARG  39           NH2      ARG  39 -12.350  -8.140   2.560
   81    H    ARG  39           H        ARG  39  -9.040  -5.580   1.660
   82    HE   ARG  39           HE       ARG  39 -12.430  -5.740   1.980
   83   1HH1  ARG  39           HH1      ARG  39 -12.580  -8.110  -0.590
   84   2HH1  ARG  39           HH1      ARG  39 -12.400  -9.460   0.470
   85   1HH2  ARG  39           HH2      ARG  39 -12.410  -7.540   3.360
   86   2HH2  ARG  39           HH2      ARG  39 -12.370  -9.130   2.680
   87    NH1  ARG  40           NH1      ARG  40 -10.340  -4.040   6.420
   88    NH2  ARG  40           NH2      ARG  40 -11.230  -2.050   7.100
   89    H    ARG  40           H        ARG  40  -7.220  -4.270   1.930
   90    HE   ARG  40           HE       ARG  40  -9.010  -1.120   6.530
   91   1HH1  ARG  40           HH1      ARG  40  -9.560  -4.540   6.050
   92   2HH1  ARG  40           HH1      ARG  40 -11.220  -4.480   6.590
   93   1HH2  ARG  40           HH2      ARG  40 -11.170  -1.060   7.160
   94   2HH2  ARG  40           HH2      ARG  40 -12.090  -2.520   7.300
   95    H    CYS  41           H        CYS  41  -5.620  -1.050   0.650
   96    H    LYS  42           H        LYS  42  -1.530  -1.930   1.920
   97   1HZ   LYS  42           HZ2      LYS  42  -3.100  -0.810   8.890
   98   2HZ   LYS  42           HZ3      LYS  42  -4.730  -0.660   8.880
   99   3HZ   LYS  42           HZ1      LYS  42  -4.030  -2.110   8.610
  100    H    CYS  43           H        CYS  43   0.590   1.650   2.520
  101    H    ILE  44           H        ILE  44   4.920   1.210   1.080
  102    NH1  ARG  45           NH1      ARG  45  10.890   5.400  -0.980
  103    NH2  ARG  45           NH2      ARG  45   9.520   6.070  -2.660
  104    H    ARG  45           H        ARG  45   6.700   3.510   4.380
  105    HE   ARG  45           HE       ARG  45   8.070   6.950  -0.850
  106   1HH1  ARG  45           HH1      ARG  45  11.080   5.330   0.000
  107   2HH1  ARG  45           HH1      ARG  45  11.530   5.050  -1.660
  108   1HH2  ARG  45           HH2      ARG  45   8.600   6.300  -2.970
  109   2HH2  ARG  45           HH2      ARG  45  10.220   5.810  -3.320
  110    H    GLN  46           H        GLU  46  10.590   5.580   3.800
  111    H    CYS  47           H        CYS  47  10.330   6.220   8.240
   
   
  No H/Q in entry =         111