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

        Distance constraints used in the calculation of the solution structure
 of gamma-1-H thionin (Hordeum vulgare). (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  ARG

    1    HA   1 ARG       H   2 ILE     3.00  
    2    PB   1 ARG       H   2 ILE     3.88  
    3    PB   1 ARG     CG2   2 ILE     6.88  
    4   Hg2   1 ARG       H   2 ILE     5.00  
    5   Hg3   1 ARG       H   2 ILE     5.00  



     Residue    2  ILE

    1     H   2 ILE      HA   1 ARG     3.00  
    2     H   2 ILE      PB   1 ARG     3.88  
    3   CG2   2 ILE      PB   1 ARG     6.88  
    4     H   2 ILE     Hg2   1 ARG     5.00  
    5     H   2 ILE     Hg3   1 ARG     5.00  
    6   CG2   2 ILE       H   3 CYS     4.00  
    7   CG2   2 ILE      HA   3 CYS     6.00  
    8   CG2   2 ILE      PD   4 ARG     5.88  
    9   CG2   2 ILE      HE   4 ARG     6.00  
   10   CG2   2 ILE      HA  44 MET     6.00  
   11   CG2   2 ILE      PB  44 MET     4.90  
   12   CG2   2 ILE      PG  44 MET     5.90  
   13   CG2   2 ILE      CE  44 MET     6.00  
   14   CG2   2 ILE       H  45 ARG     4.00  
   15   CG2   2 ILE       H  46 ARG     6.00  
   16    CD   2 ILE      CE  44 MET     6.00  
   17    CD   2 ILE      PD  46 ARG     6.88  



     Residue    3  CYS

    1     H   3 CYS     CG2   2 ILE     4.00  
    2    HA   3 CYS     CG2   2 ILE     6.00  
    3     H   3 CYS     Hb2   3 CYS     3.00  
    4     H   3 CYS     Hb3   3 CYS     4.00  
    5     H   3 CYS       H  45 ARG     4.00  
    6     H   3 CYS      PG  45 ARG     5.88  
    7    HA   3 CYS     Hb3   3 CYS     3.00  
    8    HA   3 CYS       H   4 ARG     3.00  
    9   Hb2   3 CYS     HZ3  29 TRP     4.00  
   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     3.00  
   13   Hb3   3 CYS     HZ3  29 TRP     4.00  
   14   Hb3   3 CYS      PG  45 ARG     4.88  
   15   Hb2   3 CYS      PB  45 ARG     5.90  



     Residue    4  ARG

    1    PD   4 ARG     CG2   2 ILE     5.88  
    2    HE   4 ARG     CG2   2 ILE     6.00  
    3     H   4 ARG      HA   3 CYS     3.00  
    4     H   4 ARG     Hb3   3 CYS     3.00  
    5     H   4 ARG       H   5 ARG     4.00  
    6    HA   4 ARG       H   5 ARG     3.00  
    7    HA   4 ARG     HZ3  29 TRP     4.00  
    8    HA   4 ARG      HA  44 MET     5.00  
    9    PG   4 ARG       H   5 ARG     4.88  
   10    PG   4 ARG      HA  44 MET     5.88  
   11    HE   4 ARG      PG  44 MET     5.88  



     Residue    5  ARG

    1     H   5 ARG       H   4 ARG     4.00  
    2     H   5 ARG      HA   4 ARG     3.00  
    3     H   5 ARG      PG   4 ARG     4.88  
    4     H   5 ARG       H  43 CYS     4.00  
    5     H   5 ARG      HA  44 MET     5.00  
    6     H   5 ARG      PG  44 MET     5.88  
    7    HA   5 ARG     Hb2   5 ARG     3.00  
    8    HA   5 ARG     Hb3   5 ARG     3.00  
    9    HA   5 ARG       H   6 ARG     3.00  
   10    HA   5 ARG      PG  42 LYS     5.88  
   11    HA   5 ARG      PE  42 LYS     5.88  
   12   Hb2   5 ARG     HZ3  29 TRP     5.00  
   13   Hb2   5 ARG     HZ2  29 TRP     4.00  
   14   Hb2   5 ARG     HH2  29 TRP     3.00  
   15   Hb3   5 ARG     HZ2  29 TRP     4.00  
   16    PG   5 ARG       H   6 ARG     4.88  
   17    PG   5 ARG     HZ3  29 TRP     4.88  
   18    PG   5 ARG     HZ2  29 TRP     4.88  
   19    PG   5 ARG     HH2  29 TRP     3.88  
   20    PD   5 ARG      PG  42 LYS     6.80  



     Residue    6  ARG

    1     H   6 ARG      HA   5 ARG     3.00  
    2     H   6 ARG      PG   5 ARG     4.88  
    3    HA   6 ARG       H   7 SER     3.00  
    4    HA   6 ARG      HA  42 LYS     3.00  
    5     H   6 ARG      HA  42 LYS     5.00  
    6    HA   6 ARG      PG  42 LYS     5.88  
    7    HA   6 ARG       H  43 CYS     4.00  
    8    PB   6 ARG       H   7 SER     3.88  



     Residue    7  SER

    1     H   7 SER      HA   6 ARG     3.00  
    2     H   7 SER      PB   6 ARG     3.88  
    3     H   7 SER     Hb2   7 SER     3.00  
    4     H   7 SER     Hb3   7 SER     3.00  
    5     H   7 SER      HA  42 LYS     3.00  
    6    HA   7 SER       H   8 ALA     3.00  
    7   Hb2   7 SER      PB  10 PHE     4.88  
    8   Hb2   7 SER      PB  41 CYS     5.88  
    9   Hb3   7 SER       H  10 PHE     5.00  
   10   Hb3   7 SER      PB  10 PHE     4.88  
   11   Hb3   7 SER     HD2  10 PHE     5.00  
   12   Hb3   7 SER      PB  41 CYS     5.88  



     Residue    8  ALA

    1     H   8 ALA      HA   7 SER     3.00  
    2     H   8 ALA       H   9 GLY     5.00  
    3    CB   8 ALA       H   9 GLY     4.00  



     Residue    9  GLY

    1     H   9 GLY       H   8 ALA     5.00  
    2     H   9 GLY      CB   8 ALA     4.00  
    3     H   9 GLY       H  10 PHE     4.00  
    4   Ha2   9 GLY      HA  10 PHE     5.00  
    5   Ha3   9 GLY      HA  10 PHE     5.00  
    6   Ha3   9 GLY     CG1  23 VAL     5.00  



     Residue   10  PHE

    1    PB  10 PHE     Hb2   7 SER     4.88  
    2     H  10 PHE     Hb3   7 SER     5.00  
    3    PB  10 PHE     Hb3   7 SER     4.88  
    4   HD2  10 PHE     Hb3   7 SER     5.00  
    5     H  10 PHE       H   9 GLY     4.00  
    6    HA  10 PHE     Ha2   9 GLY     5.00  
    7    HA  10 PHE     Ha3   9 GLY     5.00  
    8     H  10 PHE     CG1  23 VAL     4.00  
    9    HA  10 PHE       H  11 LYS     3.00  
   10    HA  10 PHE     CG1  23 VAL     6.00  
   11    PB  10 PHE     CG1  23 VAL     4.90  
   12   HD1  10 PHE       H  11 LYS     4.00  
   13   HD1  10 PHE      HA  20 CYS     3.00  
   14   HD1  10 PHE      HB  23 VAL     3.00  
   15   HD1  10 PHE     CG1  23 VAL     4.00  
   16   HD1  10 PHE     CG2  23 VAL     4.00  
   17   HD2  10 PHE      PB  41 CYS     5.90  
   18   HE1  10 PHE      HA  20 CYS     3.00  
   19   HE1  10 PHE      HB  23 VAL     4.00  
   20   HE1  10 PHE     CG1  23 VAL     6.00  
   21   HE1  10 PHE     CG2  23 VAL     5.00  
   22    HZ  10 PHE      HA  14 CYS     5.00  
   23    HZ  10 PHE      HA  20 CYS     5.00  
   24   HE2  10 PHE      HA  14 CYS     4.00  



     Residue   11  LYS

    1     H  11 LYS      HA  10 PHE     3.00  
    2     H  11 LYS     HD1  10 PHE     4.00  
    3     H  11 LYS     Hb2  11 LYS     4.00  
    4     H  11 LYS     Hb3  11 LYS     4.00  
    5    HA  11 LYS     Hb2  11 LYS     3.00  
    6    HA  11 LYS     Hb3  11 LYS     3.00  
    7    HA  11 LYS       H  12 GLY     3.00  
    8   Hb2  11 LYS       H  12 GLY     5.00  
    9   Hb3  11 LYS       H  12 GLY     4.00  



     Residue   12  GLY

    1     H  12 GLY      HA  11 LYS     3.00  
    2     H  12 GLY     Hb2  11 LYS     5.00  
    3     H  12 GLY     Hb3  11 LYS     4.00  
    4   Ha2  12 GLY     Hb3  13 PRO     5.00  
    5   Ha2  12 GLY     Hg2  13 PRO     5.00  
    6   Ha2  12 GLY     Hg3  13 PRO     5.00  
    7   Ha2  12 GLY     Hd2  13 PRO     4.00  
    8   Ha2  12 GLY     Hd3  13 PRO     4.00  
    9   Ha3  12 GLY     Hg2  13 PRO     5.00  
   10   Ha3  12 GLY     Hg3  13 PRO     5.00  
   11   Ha3  12 GLY     Hd2  13 PRO     4.00  
   12   Ha3  12 GLY     Hd3  13 PRO     4.00  



     Residue   13  PRO

    1   Hb3  13 PRO     Ha2  12 GLY     5.00  
    2   Hg2  13 PRO     Ha2  12 GLY     5.00  
    3   Hg3  13 PRO     Ha2  12 GLY     5.00  
    4   Hd2  13 PRO     Ha2  12 GLY     4.00  
    5   Hd3  13 PRO     Ha2  12 GLY     4.00  
    6   Hg2  13 PRO     Ha3  12 GLY     5.00  
    7   Hg3  13 PRO     Ha3  12 GLY     5.00  
    8   Hd2  13 PRO     Ha3  12 GLY     4.00  
    9   Hd3  13 PRO     Ha3  12 GLY     4.00  
   10    HA  13 PRO       H  14 CYS     3.00  
   11    HA  13 PRO      CB  15 VAL     7.56  
   12   Hb2  13 PRO      CB  15 VAL     7.20  
   13    HA  13 PRO     Hb3  39 ARG     5.00  



     Residue   14  CYS

    1    HA  14 CYS      HZ  10 PHE     5.00  
    2    HA  14 CYS     HE2  10 PHE     4.00  
    3     H  14 CYS      HA  13 PRO     3.00  
    4     H  14 CYS     Hb2  14 CYS     3.00  
    5     H  14 CYS     Hb3  14 CYS     3.00  



     Residue   15  VAL

    1    CB  15 VAL      HA  13 PRO     7.56  
    2    CB  15 VAL     Hb2  13 PRO     7.20  
    3     H  15 VAL       H  16 SER     3.00  
    4   CG1  15 VAL     Hb2  16 SER     9.12  
    5   CG1  15 VAL     Hb3  16 SER     9.12  
    6   CG1  15 VAL     Hd2  39 ARG     9.12  
    7   CG1  15 VAL     Hd3  39 ARG     9.12  
    8   CG2  15 VAL     Hb2  16 SER     9.12  
    9   CG2  15 VAL     Hb3  16 SER     9.12  
   10   CG2  15 VAL     Hd2  39 ARG     9.12  
   11   CG2  15 VAL     Hd3  39 ARG     9.12  
   12    CB  15 VAL       H  16 SER     6.56  
   13    CB  15 VAL      HA  16 SER     7.56  
   14    CB  15 VAL      PB  16 SER     7.51  
   15    CB  15 VAL      PG  39 ARG     8.44  
   16    CB  15 VAL      PD  39 ARG     7.51  



     Residue   16  SER

    1     H  16 SER       H  15 VAL     3.00  
    2   Hb2  16 SER     CG1  15 VAL     9.12  
    3   Hb3  16 SER     CG1  15 VAL     9.12  
    4   Hb2  16 SER     CG2  15 VAL     9.12  
    5   Hb3  16 SER     CG2  15 VAL     9.12  
    6     H  16 SER      CB  15 VAL     6.56  
    7    HA  16 SER      CB  15 VAL     7.56  
    8    PB  16 SER      CB  15 VAL     7.51  
    9     H  16 SER     Hb2  16 SER     4.00  
   10     H  16 SER     Hb3  16 SER     4.00  
   11    PB  16 SER       H  19 ASN     4.88  
   12    PB  16 SER     Hb2  19 ASN     4.88  
   13    PB  16 SER     Hb3  19 ASN     5.88  



     Residue   17  ASN

    1     H  17 ASN     Hb2  17 ASN     3.00  
    2     H  17 ASN     Hb3  17 ASN     4.00  
    3     H  17 ASN       H  18 LYS     3.00  
    4    HA  17 ASN     Hb3  17 ASN     3.00  
    5    HA  17 ASN       H  20 CYS     5.00  
    6    HA  17 ASN     Hb3  20 CYS     4.00  
    7   Hb2  17 ASN       H  18 LYS     3.00  
    8   Hb3  17 ASN       H  18 LYS     4.00  



     Residue   18  LYS

    1     H  18 LYS       H  17 ASN     3.00  
    2     H  18 LYS     Hb2  17 ASN     3.00  
    3     H  18 LYS     Hb3  17 ASN     4.00  
    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     4.00  
   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      PB  16 SER     4.88  
    2   Hb2  19 ASN      PB  16 SER     4.88  
    3   Hb3  19 ASN      PB  16 SER     5.88  
    4     H  19 ASN       H  18 LYS     3.00  
    5     H  19 ASN     Hb2  18 LYS     5.00  
    6     H  19 ASN     Hb3  18 LYS     5.00  
    7     H  19 ASN     Hb2  19 ASN     3.00  
    8     H  19 ASN     Hb3  19 ASN     4.00  
    9     H  19 ASN       H  20 CYS     3.00  
   10    HA  19 ASN     Hb2  22 GLN     4.00  
   11    HA  19 ASN     Hb3  22 GLN     4.00  
   12   Hb3  19 ASN       H  20 CYS     5.00  



     Residue   20  CYS

    1    HA  20 CYS     HD1  10 PHE     3.00  
    2    HA  20 CYS     HE1  10 PHE     3.00  
    3    HA  20 CYS      HZ  10 PHE     5.00  
    4     H  20 CYS      HA  17 ASN     5.00  
    5   Hb3  20 CYS      HA  17 ASN     4.00  
    6     H  20 CYS       H  19 ASN     3.00  
    7     H  20 CYS     Hb3  19 ASN     5.00  
    8     H  20 CYS     Hb2  20 CYS     3.00  
    9     H  20 CYS     Hb3  20 CYS     3.00  
   10     H  20 CYS       H  21 ALA     3.00  
   11    HA  20 CYS      HB  23 VAL     4.00  
   12    HA  20 CYS     CG1  23 VAL     5.00  
   13   Hb2  20 CYS       H  21 ALA     5.00  
   14   Hb3  20 CYS       H  21 ALA     3.00  
   15   Hb3  20 CYS      HA  33 ASN     5.00  



     Residue   21  ALA

    1     H  21 ALA      HA  18 LYS     4.00  
    2    CB  21 ALA      HA  18 LYS     4.00  
    3     H  21 ALA       H  20 CYS     3.00  
    4     H  21 ALA     Hb2  20 CYS     5.00  
    5     H  21 ALA     Hb3  20 CYS     3.00  
    6     H  21 ALA       H  22 GLN     3.00  
    7    HA  21 ALA       H  24 CYS     5.00  
    8    HA  21 ALA      PB  24 CYS     3.88  
    9    HA  21 ALA       H  32 GLY     3.00  
   10    HA  21 ALA     Ha2  32 GLY     5.00  
   11    HA  21 ALA     Ha3  32 GLY     5.00  
   12    HA  21 ALA      PA  32 GLY     4.44  
   13    CB  21 ALA       H  22 GLN     4.00  
   14    CB  21 ALA     Ha2  31 GLY     6.00  
   15    CB  21 ALA       H  32 GLY     4.00  



     Residue   22  GLN

    1   Hb2  22 GLN      HA  19 ASN     4.00  
    2   Hb3  22 GLN      HA  19 ASN     4.00  
    3     H  22 GLN       H  21 ALA     3.00  
    4     H  22 GLN      CB  21 ALA     4.00  
    5     H  22 GLN     Hb2  22 GLN     3.00  
    6     H  22 GLN     Hb3  22 GLN     3.00  
    7    HA  22 GLN     Hb2  22 GLN     3.00  
    8    HA  22 GLN     Hb3  22 GLN     3.00  
    9    HA  22 GLN       H  25 MET     5.00  
   10    HA  22 GLN      CE  25 MET     5.00  
   11    PG  22 GLN      HA  26 GLN     4.88  



     Residue   23  VAL

    1   CG1  23 VAL     Ha3   9 GLY     5.00  
    2   CG1  23 VAL       H  10 PHE     4.00  
    3   CG1  23 VAL      HA  10 PHE     6.00  
    4   CG1  23 VAL      PB  10 PHE     4.90  
    5    HB  23 VAL     HD1  10 PHE     3.00  
    6   CG1  23 VAL     HD1  10 PHE     4.00  
    7   CG2  23 VAL     HD1  10 PHE     4.00  
    8    HB  23 VAL     HE1  10 PHE     4.00  
    9   CG1  23 VAL     HE1  10 PHE     6.00  
   10   CG2  23 VAL     HE1  10 PHE     5.00  
   11    HB  23 VAL      HA  20 CYS     4.00  
   12   CG1  23 VAL      HA  20 CYS     5.00  
   13     H  23 VAL       H  24 CYS     3.00  
   14    HA  23 VAL     Hb3  26 GLN     3.00  
   15    HA  23 VAL      PG  26 GLN     5.88  
   16    HA  23 VAL     Hb2  27 GLU     5.00  
   17    HB  23 VAL       H  24 CYS     4.00  
   18   CG1  23 VAL       H  24 CYS     6.00  
   19   CG1  23 VAL      HA  24 CYS     5.00  
   20   CG1  23 VAL     Hb2  27 GLU     6.00  



     Residue   24  CYS

    1     H  24 CYS      HA  21 ALA     5.00  
    2    PB  24 CYS      HA  21 ALA     3.88  
    3     H  24 CYS       H  23 VAL     3.00  
    4     H  24 CYS      HB  23 VAL     4.00  
    5     H  24 CYS     CG1  23 VAL     6.00  
    6    HA  24 CYS     CG1  23 VAL     5.00  
    7     H  24 CYS     Hb2  24 CYS     4.00  
    8     H  24 CYS     Hb3  24 CYS     4.00  
    9     H  24 CYS       H  25 MET     4.00  
   10    PB  24 CYS       H  25 MET     3.88  
   11    PB  24 CYS     Hb2  29 TRP     4.88  
   12    PB  24 CYS     Hb3  29 TRP     5.88  
   13    PB  24 CYS      HA  43 CYS     5.88  



     Residue   25  MET

    1     H  25 MET      HA  22 GLN     5.00  
    2    CE  25 MET      HA  22 GLN     5.00  
    3     H  25 MET       H  24 CYS     4.00  
    4     H  25 MET      PB  24 CYS     3.88  
    5     H  25 MET     Hb2  25 MET     3.00  
    6     H  25 MET       H  26 GLN     3.00  
    7    HA  25 MET     Hb2  25 MET     3.00  
    8    HA  25 MET     Hb3  25 MET     3.00  
    9   Hb2  25 MET       H  26 GLN     4.00  
   10    PG  25 MET     Ha2  31 GLY     5.88  
   11    PG  25 MET     Ha3  31 GLY     5.88  



     Residue   26  GLN

    1    HA  26 GLN      PG  22 GLN     4.88  
    2   Hb3  26 GLN      HA  23 VAL     3.00  
    3    PG  26 GLN      HA  23 VAL     5.88  
    4     H  26 GLN       H  25 MET     3.00  
    5     H  26 GLN     Hb2  25 MET     4.00  
    6     H  26 GLN     Hb2  26 GLN     4.00  
    7     H  26 GLN     Hb3  26 GLN     3.00  
    8     H  26 GLN       H  27 GLU     3.00  
    9    HA  26 GLN     Hb2  26 GLN     3.00  
   10    HA  26 GLN     Hb3  26 GLN     3.00  
   11   Hb3  26 GLN       H  27 GLU     4.00  



     Residue   27  GLU

    1   Hb2  27 GLU      HA  23 VAL     5.00  
    2   Hb2  27 GLU     CG1  23 VAL     6.00  
    3     H  27 GLU       H  26 GLN     3.00  
    4     H  27 GLU     Hb3  26 GLN     4.00  
    5     H  27 GLU     Hb2  27 GLU     3.00  
    6     H  27 GLU     Hb3  27 GLU     4.00  
    7    HA  27 GLU     Hb2  27 GLU     3.00  
    8    HA  27 GLU     Hb3  27 GLU     3.00  
    9   Hb3  27 GLU     HD1  29 TRP     5.00  
   10    PG  27 GLU     HD1  29 TRP     5.88  



     Residue   28  GLY

    1     H  28 GLY       H  29 TRP     3.00  
    2   HA1  28 GLY     HD1  29 TRP     4.00  



     Residue   29  TRP

    1   HZ3  29 TRP     Hb2   3 CYS     4.00  
    2   HZ3  29 TRP     Hb3   3 CYS     4.00  
    3   HZ3  29 TRP      HA   4 ARG     4.00  
    4   HZ3  29 TRP     Hb2   5 ARG     5.00  
    5   HZ2  29 TRP     Hb2   5 ARG     4.00  
    6   HH2  29 TRP     Hb2   5 ARG     3.00  
    7   HZ2  29 TRP     Hb3   5 ARG     4.00  
    8   HZ3  29 TRP      PG   5 ARG     4.88  
    9   HZ2  29 TRP      PG   5 ARG     4.88  
   10   HH2  29 TRP      PG   5 ARG     3.88  
   11   Hb2  29 TRP      PB  24 CYS     4.88  
   12   Hb3  29 TRP      PB  24 CYS     5.88  
   13   HD1  29 TRP     Hb3  27 GLU     5.00  
   14   HD1  29 TRP      PG  27 GLU     5.88  
   15     H  29 TRP       H  28 GLY     3.00  
   16   HD1  29 TRP     HA1  28 GLY     4.00  
   17    HA  29 TRP     Hb3  29 TRP     3.00  
   18   Hb2  29 TRP       H  30 GLY     4.00  
   19   Hb3  29 TRP       H  30 GLY     3.00  
   20   Hb3  29 TRP     Hb2  43 CYS     5.00  
   21   Hb3  29 TRP     Hb3  43 CYS     4.00  
   22   HE3  29 TRP       H  45 ARG     4.00  
   23   HE3  29 TRP       H  44 MET     5.00  
   24   HE3  29 TRP      HA  44 MET     4.00  
   25   HZ3  29 TRP      HA  44 MET     5.00  
   26   Hz2  29 TRP      HE  45 ARG     4.00  



     Residue   30  GLY

    1     H  30 GLY     Hb2  29 TRP     4.00  
    2     H  30 GLY     Hb3  29 TRP     3.00  
    3     H  30 GLY       H  31 GLY     4.00  



     Residue   31  GLY

    1   Ha2  31 GLY      CB  21 ALA     6.00  
    2   Ha2  31 GLY      PG  25 MET     5.88  
    3   Ha3  31 GLY      PG  25 MET     5.88  
    4     H  31 GLY       H  30 GLY     4.00  
    5     H  31 GLY       H  44 MET     4.00  



     Residue   32  GLY

    1     H  32 GLY      HA  21 ALA     3.00  
    2   Ha2  32 GLY      HA  21 ALA     5.00  
    3   Ha3  32 GLY      HA  21 ALA     5.00  
    4    PA  32 GLY      HA  21 ALA     4.44  
    5     H  32 GLY      CB  21 ALA     4.00  
    6   Ha2  32 GLY      HA  43 CYS     3.00  
    7   Ha2  32 GLY       H  44 MET     5.00  
    8   Ha2  32 GLY     Hg2  44 MET     5.75  
    9   Ha2  32 GLY     Hg3  44 MET     5.75  
   10   Ha3  32 GLY      HA  43 CYS     3.00  
   11   Ha3  32 GLY       H  44 MET     5.00  
   12   Ha3  32 GLY     Hg2  44 MET     5.75  
   13   Ha3  32 GLY     Hg3  44 MET     5.75  



     Residue   33  ASN

    1    HA  33 ASN     Hb3  20 CYS     5.00  
    2     H  33 ASN       H  42 LYS     4.00  
    3     H  33 ASN      HA  43 CYS     5.00  
    4    HA  33 ASN     Hb2  33 ASN     3.00  
    5    HA  33 ASN     Hb3  33 ASN     3.00  
    6    HA  33 ASN       H  34 CYS     3.00  
    7    PB  33 ASN       H  34 CYS     3.88  
    8    PB  33 ASN     Hb2  43 CYS     6.88  



     Residue   34  CYS

    1     H  34 CYS      HA  33 ASN     3.00  
    2     H  34 CYS      PB  33 ASN     3.88  
    3     H  34 CYS     Hb2  34 CYS     3.00  
    4    HA  34 CYS     Hb3  34 CYS     3.00  
    5    HA  34 CYS       H  35 ASP     3.00  
    6    HA  34 CYS      HA  41 CYS     3.00  
    7    HA  34 CYS       H  42 LYS     5.00  
    8   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   Hb2  35 ASP     Hb2  42 LYS     6.75  
    4   Hb2  35 ASP     Hb3  42 LYS     6.75  
    5   Hb3  35 ASP     Hb2  42 LYS     6.75  
    6   Hb3  35 ASP     Hb3  42 LYS     6.75  
    7    PB  35 ASP      PB  42 LYS     5.33  
    8    PB  35 ASP      PG  42 LYS     6.75  
    9    PB  35 ASP      PD  42 LYS     6.75  



     Residue   36  GLY

    1   Ha3  36 GLY     Hg2  37 PRO     5.00  
    2   Ha3  36 GLY     Hd2  37 PRO     4.00  
    3   Ha3  36 GLY     Hd3  37 PRO     4.00  



     Residue   37  PRO

    1   Hg2  37 PRO     Ha3  36 GLY     5.00  
    2   Hd2  37 PRO     Ha3  36 GLY     4.00  
    3   Hd3  37 PRO     Ha3  36 GLY     4.00  
    4   Hb2  37 PRO       H  38 LEU     4.00  
    5   Hg2  37 PRO       H  38 LEU     4.00  
    6    PD  37 PRO       H  38 LEU     4.88  



     Residue   38  LEU

    1     H  38 LEU     Hb2  37 PRO     4.00  
    2     H  38 LEU     Hg2  37 PRO     4.00  
    3     H  38 LEU      PD  37 PRO     4.88  
    4     H  38 LEU       H  39 ARG     3.00  
    5    PB  38 LEU       H  39 ARG     5.88  



     Residue   39  ARG

    1   Hb3  39 ARG      HA  13 PRO     5.00  
    2   Hd2  39 ARG     CG1  15 VAL     9.12  
    3   Hd3  39 ARG     CG1  15 VAL     9.12  
    4   Hd2  39 ARG     CG2  15 VAL     9.12  
    5   Hd3  39 ARG     CG2  15 VAL     9.12  
    6    PG  39 ARG      CB  15 VAL     8.44  
    7    PD  39 ARG      CB  15 VAL     7.51  
    8     H  39 ARG       H  38 LEU     3.00  
    9     H  39 ARG      PB  38 LEU     5.88  
   10     H  39 ARG       H  40 ARG     3.00  
   11    HA  39 ARG     Hb3  39 ARG     3.00  
   12    HA  39 ARG       H  40 ARG     4.00  



     Residue   40  ARG

    1     H  40 ARG       H  39 ARG     3.00  
    2     H  40 ARG      HA  39 ARG     4.00  
    3    HA  40 ARG       H  41 CYS     3.00  
    4    PB  40 ARG       H  41 CYS     5.90  
    5    PG  40 ARG       H  41 CYS     3.88  



     Residue   41  CYS

    1    PB  41 CYS     Hb2   7 SER     5.88  
    2    PB  41 CYS     Hb3   7 SER     5.88  
    3    PB  41 CYS     HD2  10 PHE     5.90  
    4    HA  41 CYS      HA  34 CYS     3.00  
    5     H  41 CYS      HA  40 ARG     3.00  
    6     H  41 CYS      PB  40 ARG     5.90  
    7     H  41 CYS      PG  40 ARG     3.88  
    8     H  41 CYS      PB  41 CYS     3.54  
    9    HA  41 CYS       H  42 LYS     3.00  



     Residue   42  LYS

    1    PG  42 LYS      HA   5 ARG     5.88  
    2    PE  42 LYS      HA   5 ARG     5.88  
    3    PG  42 LYS      PD   5 ARG     6.80  
    4    HA  42 LYS      HA   6 ARG     3.00  
    5    HA  42 LYS       H   6 ARG     5.00  
    6    PG  42 LYS      HA   6 ARG     5.88  
    7    HA  42 LYS       H   7 SER     3.00  
    8     H  42 LYS       H  33 ASN     4.00  
    9     H  42 LYS      HA  34 CYS     5.00  
   10   Hb2  42 LYS     Hb2  35 ASP     6.75  
   11   Hb3  42 LYS     Hb2  35 ASP     6.75  
   12   Hb2  42 LYS     Hb3  35 ASP     6.75  
   13   Hb3  42 LYS     Hb3  35 ASP     6.75  
   14    PB  42 LYS      PB  35 ASP     5.33  
   15    PG  42 LYS      PB  35 ASP     6.75  
   16    PD  42 LYS      PB  35 ASP     6.75  
   17     H  42 LYS      HA  41 CYS     3.00  
   18     H  42 LYS     Hb2  42 LYS     3.00  
   19     H  42 LYS     Hb3  42 LYS     3.00  
   20    HA  42 LYS       H  43 CYS     3.00  
   21    PB  42 LYS       H  43 CYS     5.88  



     Residue   43  CYS

    1     H  43 CYS       H   5 ARG     4.00  
    2     H  43 CYS      HA   6 ARG     4.00  
    3    HA  43 CYS      PB  24 CYS     5.88  
    4   Hb2  43 CYS     Hb3  29 TRP     5.00  
    5   Hb3  43 CYS     Hb3  29 TRP     4.00  
    6    HA  43 CYS     Ha2  32 GLY     3.00  
    7    HA  43 CYS     Ha3  32 GLY     3.00  
    8    HA  43 CYS       H  33 ASN     5.00  
    9   Hb2  43 CYS      PB  33 ASN     6.88  
   10     H  43 CYS      HA  42 LYS     3.00  
   11     H  43 CYS      PB  42 LYS     5.88  
   12     H  43 CYS     Hb2  43 CYS     3.00  
   13    HA  43 CYS       H  44 MET     3.00  
   14    HA  43 CYS      PG  44 MET     5.88  
   15   Hb2  43 CYS       H  44 MET     5.00  
   16   Hb3  43 CYS       H  44 MET     4.00  



     Residue   44  MET

    1    HA  44 MET     CG2   2 ILE     6.00  
    2    PB  44 MET     CG2   2 ILE     4.90  
    3    PG  44 MET     CG2   2 ILE     5.90  
    4    CE  44 MET     CG2   2 ILE     6.00  
    5    CE  44 MET      CD   2 ILE     6.00  
    6    HA  44 MET      HA   4 ARG     5.00  
    7    HA  44 MET      PG   4 ARG     5.88  
    8    PG  44 MET      HE   4 ARG     5.88  
    9    HA  44 MET       H   5 ARG     5.00  
   10    PG  44 MET       H   5 ARG     5.88  
   11     H  44 MET     HE3  29 TRP     5.00  
   12    HA  44 MET     HE3  29 TRP     4.00  
   13    HA  44 MET     HZ3  29 TRP     5.00  
   14     H  44 MET       H  31 GLY     4.00  
   15     H  44 MET     Ha2  32 GLY     5.00  
   16   Hg2  44 MET     Ha2  32 GLY     5.75  
   17   Hg3  44 MET     Ha2  32 GLY     5.75  
   18     H  44 MET     Ha3  32 GLY     5.00  
   19   Hg2  44 MET     Ha3  32 GLY     5.75  
   20   Hg3  44 MET     Ha3  32 GLY     5.75  
   21     H  44 MET      HA  43 CYS     3.00  
   22    PG  44 MET      HA  43 CYS     5.88  
   23     H  44 MET     Hb2  43 CYS     5.00  
   24     H  44 MET     Hb3  43 CYS     4.00  
   25    HA  44 MET       H  45 ARG     3.00  
   26   Hb2  44 MET       H  45 ARG     4.00  
   27   Hb3  44 MET       H  45 ARG     4.00  



     Residue   45  ARG

    1     H  45 ARG     CG2   2 ILE     4.00  
    2     H  45 ARG       H   3 CYS     4.00  
    3    PG  45 ARG       H   3 CYS     5.88  
    4    PG  45 ARG     Hb2   3 CYS     4.88  
    5    PG  45 ARG     Hb3   3 CYS     4.88  
    6    PB  45 ARG     Hb2   3 CYS     5.90  
    7     H  45 ARG     HE3  29 TRP     4.00  
    8    HE  45 ARG     Hz2  29 TRP     4.00  
    9     H  45 ARG      HA  44 MET     3.00  
   10     H  45 ARG     Hb2  44 MET     4.00  
   11     H  45 ARG     Hb3  44 MET     4.00  
   12    PB  45 ARG      PB  47 CYS     6.80  
   13    PG  45 ARG       H  46 ARG     4.88  
   14    PD  45 ARG      PB  46 ARG     5.80  
   15    HE  45 ARG      PB  46 ARG     5.90  



     Residue   46  ARG

    1     H  46 ARG     CG2   2 ILE     6.00  
    2    PD  46 ARG      CD   2 ILE     6.88  
    3     H  46 ARG      PG  45 ARG     4.88  
    4    PB  46 ARG      PD  45 ARG     5.80  
    5    PB  46 ARG      HE  45 ARG     5.90  
    6     H  46 ARG     Hb2  46 ARG     4.00  
    7     H  46 ARG     Hb3  46 ARG     4.00  
    8     H  46 ARG      PB  46 ARG     3.43  
    9    HA  46 ARG       H  47 CYS     3.00  
   10   Hb2  46 ARG       H  47 CYS     5.00  
   11   Hb3  46 ARG       H  47 CYS     5.00  


     Residue   47  CYS

    1    PB  47 CYS     Hb2   3 CYS     5.88  
    2    PB  47 CYS      PB  45 ARG     6.80  
    3     H  47 CYS      HA  46 ARG     3.00  
    4     H  47 CYS     Hb2  46 ARG     5.00  
    5     H  47 CYS     Hb3  46 ARG     5.00  



  Entry H atom name         Orig H atom name
  Start of MODEL           1
 Raw file had 126 H/Q atoms
  Start of MODEL    1
    1    NH1  ARG   1           NH2      ARG   1 -11.470 -10.580   2.480
    2    NH2  ARG   1           NH1      ARG   1 -11.330  -8.350   2.870
    3   1H    ARG   1           H1       ARG   1 -11.900 -11.400  -4.400
    4   2H    ARG   1           H2       ARG   1 -13.410 -11.550  -3.820
    5   3H    ARG   1           H3       ARG   1 -13.120 -10.560  -5.110
    6    HE   ARG   1           HE       ARG   1 -12.690  -8.100   0.880
    7   1HH1  ARG   1           HH2      ARG   1 -11.690 -11.320   1.850
    8   2HH1  ARG   1           HH2      ARG   1 -10.920 -10.750   3.290
    9   1HH2  ARG   1           HH1      ARG   1 -11.380  -7.430   2.490
   10   2HH2  ARG   1           HH1      ARG   1 -10.820  -8.530   3.710
   11    H    ILE   2           H        ILE   2 -11.960  -7.270  -3.090
   12    H    CYS   3           H        CYS   3  -7.700  -7.640  -2.020
   13    NH1  ARG   4           NH2      ARG   4 -10.630  -3.070  -1.670
   14    NH2  ARG   4           NH1      ARG   4  -9.990  -1.090  -2.610
   15    H    ARG   4           H        ARG   4  -7.590  -5.870   2.100
   16    HE   ARG   4           HE       ARG   4  -8.340  -1.010  -0.770
   17   1HH1  ARG   4           HH2      ARG   4 -10.480  -3.790  -0.990
   18   2HH1  ARG   4           HH2      ARG   4 -11.360  -3.150  -2.350
   19   1HH2  ARG   4           HH1      ARG   4  -9.420  -0.270  -2.600
   20   2HH2  ARG   4           HH1      ARG   4 -10.690  -1.210  -3.310
   21    NH1  ARG   5           NH2      ARG   5   1.930  -7.920   1.470
   22    NH2  ARG   5           NH1      ARG   5   3.320  -8.270   3.240
   23    H    ARG   5           H        ARG   5  -3.740  -4.320   1.890
   24    HE   ARG   5           HE       ARG   5   1.660  -6.860   4.490
   25   1HH1  ARG   5           HH2      ARG   5   1.050  -7.600   1.130
   26   2HH1  ARG   5           HH2      ARG   5   2.570  -8.400   0.870
   27   1HH2  ARG   5           HH1      ARG   5   3.580  -8.140   4.190
   28   2HH2  ARG   5           HH1      ARG   5   3.900  -8.810   2.630
   29    NH1  ARG   6           NH2      ARG   6  -3.100  -6.250   6.930
   30    NH2  ARG   6           NH1      ARG   6  -4.350  -4.760   8.070
   31    H    ARG   6           H        ARG   6  -2.000  -4.310   5.950
   32    HE   ARG   6           HE       ARG   6  -2.190  -4.140   9.120
   33   1HH1  ARG   6           HH2      ARG   6  -2.280  -6.830   6.960
   34   2HH1  ARG   6           HH2      ARG   6  -3.910  -6.560   6.430
   35   1HH2  ARG   6           HH1      ARG   6  -4.440  -4.110   8.820
   36   2HH2  ARG   6           HH1      ARG   6  -5.160  -5.130   7.620
   37    H    SER   7           H        SER   7   0.700  -1.000   4.300
   38    HG   SER   7           HG       SER   7   3.310  -1.520   0.940
   39    H    ALA   8           H        ALA   8   3.450  -4.140   3.300
   40    H    GLY   9           H        GLY   9   7.140  -2.530   5.100
   41    H    PHE  10           H        PHE  10   6.470  -0.590   3.650
   42    H    LYS  11           H        LYS  11   8.550   3.370   2.690
   43   1HZ   LYS  11           HZ2      LYS  11  13.750   2.990   5.120
   44   2HZ   LYS  11           HZ3      LYS  11  15.210   2.410   4.640
   45   3HZ   LYS  11           HZ1      LYS  11  14.880   4.010   4.550
   46    H    GLY  12           H        GLY  12   7.880   3.840   6.460
   47    H    CYS  14           H        CYS  14   2.270   8.230   4.970
   48    H    VAL  15           H        VAL  15   4.560  10.070   2.820
   49    H    SER  16           H        SER  16   5.300  10.200   0.230
   50    HG   SER  16           HG       SER  16   6.650   9.090  -3.990
   51    H    ASN  17           H        ASN  17   2.030  10.100  -2.300
   52   1HD2  ASN  17           HD2      ASN  17  -1.690   9.830  -1.070
   53   2HD2  ASN  17           HD2      ASN  17  -1.320   8.240  -1.700
   54    H    LYS  18           H        LYS  18   3.000   8.870  -4.850
   55   1HZ   LYS  18           HZ1      LYS  18   6.840  10.060 -10.480
   56   2HZ   LYS  18           HZ2      LYS  18   7.890  10.250  -9.240
   57   3HZ   LYS  18           HZ3      LYS  18   8.270   9.280 -10.510
   58    H    ASN  19           H        ASN  19   5.270   7.310  -4.040
   59   1HD2  ASN  19           HD2      ASN  19   9.710   6.440  -5.160
   60   2HD2  ASN  19           HD2      ASN  19   9.140   5.020  -4.360
   61    H    CYS  20           H        CYS  20   3.850   5.490  -2.340
   62    H    ALA  21           H        ALA  21   2.330   4.040  -4.320
   63    H    GLN  22           H        GLN  22   4.520   2.860  -5.740
   64   1HE2  GLN  22           HE2      GLN  22  10.520   1.570  -4.040
   65   2HE2  GLN  22           HE2      GLN  22   9.610   0.150  -4.450
   66    H    VAL  23           H        VAL  23   5.980   1.390  -3.410
   67    H    CYS  24           H        CYS  24   3.600  -0.490  -3.050
   68    H    MET  25           H        MET  25   3.340  -1.860  -5.660
   69    H    GLN  26           H        GLN  26   6.050  -2.820  -5.530
   70   1HE2  GLN  26           HE2      GLN  26   9.680  -1.670  -0.930
   71   2HE2  GLN  26           HE2      GLN  26   9.080  -3.290  -1.080
   72    H    GLU  27           H        GLU  27   5.600  -4.690  -3.510
   73    H    GLY  28           H        GLY  28   4.720  -6.670  -5.110
   74    CH2  TRP  29           CH2      TRP  29  -2.780  -8.250   0.150
   75    H    TRP  29           H        TRP  29   2.410  -6.080  -4.850
   76    HE1  TRP  29           HE1      TRP  29   1.000  -9.510  -1.220
   77    H    GLY  30           H        GLY  30  -1.980  -5.740  -5.800
   78    H    GLY  31           H        GLY  31  -2.630  -2.920  -5.810
   79    H    GLY  32           H        GLY  32  -1.430   1.230  -5.130
   80    H    ASN  33           H        ASN  33  -2.150   1.560  -0.770
   81   1HD2  ASN  33           HD2      ASN  33  -5.990   2.130  -3.820
   82   2HD2  ASN  33           HD2      ASN  33  -4.410   2.590  -3.240
   83    H    CYS  34           H        CYS  34  -3.880   5.480  -0.040
   84    H    ASP  35           H        ASP  35  -2.840   5.350   4.340
   85    H    GLY  36           H        GLY  36  -6.940   6.100   5.990
   86    H    LEU  38           H        LEU  38  -3.850   8.690   6.430
   87    NH1  ARG  39           NH2      ARG  39   2.490  11.800   5.460
   88    NH2  ARG  39           NH1      ARG  39   0.530  12.690   4.750
   89    H    ARG  39           H        ARG  39  -1.140   9.720   7.480
   90    HE   ARG  39           HE       ARG  39  -0.030  12.790   7.170
   91   1HH1  ARG  39           HH2      ARG  39   3.100  11.550   6.210
   92   2HH1  ARG  39           HH2      ARG  39   2.790  11.770   4.510
   93   1HH2  ARG  39           HH1      ARG  39  -0.370  13.070   4.930
   94   2HH2  ARG  39           HH1      ARG  39   0.870  12.600   3.820
   95    NH1  ARG  40           NH2      ARG  40   2.520   0.890   6.660
   96    NH2  ARG  40           NH1      ARG  40   3.780   2.680   6.060
   97    H    ARG  40           H        ARG  40  -0.630   6.780   6.780
   98    HE   ARG  40           HE       ARG  40   2.920   3.720   8.110
   99   1HH1  ARG  40           HH2      ARG  40   1.850   0.460   7.260
  100   2HH1  ARG  40           HH2      ARG  40   2.900   0.380   5.890
  101   1HH2  ARG  40           HH1      ARG  40   4.130   3.600   6.220
  102   2HH2  ARG  40           HH1      ARG  40   4.130   2.140   5.300
  103    H    CYS  41           H        CYS  41   1.340   3.200   5.590
  104    H    LYS  42           H        LYS  42  -1.760   2.120   2.540
  105   1HZ   LYS  42           HZ1      LYS  42  -5.650   0.030   7.050
  106   2HZ   LYS  42           HZ2      LYS  42  -6.530  -1.210   6.430
  107   3HZ   LYS  42           HZ3      LYS  42  -5.590  -1.440   7.780
  108    H    CYS  43           H        CYS  43  -1.740  -2.260   1.680
  109    H    MET  44           H        MET  44  -2.690  -2.520  -2.670
  110    NH1  ARG  45           NH2      ARG  45   0.210 -10.840  -3.460
  111    NH2  ARG  45           NH1      ARG  45  -0.920 -12.100  -1.950
  112    H    ARG  45           H        ARG  45  -5.110  -6.020  -2.700
  113    HE   ARG  45           HE       ARG  45  -2.960 -11.010  -2.900
  114   1HH1  ARG  45           HH2      ARG  45   0.230 -10.090  -4.130
  115   2HH1  ARG  45           HH2      ARG  45   1.050 -11.300  -3.200
  116   1HH2  ARG  45           HH1      ARG  45  -1.770 -12.370  -1.500
  117   2HH2  ARG  45           HH1      ARG  45  -0.050 -12.500  -1.680
  118    NH1  ARG  46           NH2      ARG  46  -8.070 -12.550  -9.910
  119    NH2  ARG  46           NH1      ARG  46 -10.170 -12.990  -9.200
  120    H    ARG  46           H        ARG  46  -5.650  -8.280  -6.420
  121    HE   ARG  46           HE       ARG  46 -10.310 -10.550  -8.770
  122   1HH1  ARG  46           HH2      ARG  46  -7.360 -11.900 -10.170
  123   2HH1  ARG  46           HH2      ARG  46  -7.970 -13.530 -10.080
  124   1HH2  ARG  46           HH1      ARG  46 -11.050 -12.720  -8.830
  125   2HH2  ARG  46           HH1      ARG  46  -9.990 -13.940  -9.460
  126    H    CYS  47           H        CYS  47  -8.670 -10.550  -3.930
   
  Start of MODEL           2
 Raw file had 126 H/Q atoms
  Start of MODEL    2
    1    NH1  ARG   1           NH2      ARG   1 -11.660 -12.700  -5.890
    2    NH2  ARG   1           NH1      ARG   1 -11.060 -11.760  -7.860
    3   1H    ARG   1           H1       ARG   1 -13.020  -9.130  -0.730
    4   2H    ARG   1           H2       ARG   1 -13.840 -10.320  -1.470
    5   3H    ARG   1           H3       ARG   1 -12.340 -10.610  -0.890
    6    HE   ARG   1           HE       ARG   1 -12.060  -9.740  -7.000
    7   1HH1  ARG   1           HH2      ARG   1 -11.990 -12.600  -4.950
    8   2HH1  ARG   1           HH2      ARG   1 -11.220 -13.550  -6.180
    9   1HH2  ARG   1           HH1      ARG   1 -10.960 -10.920  -8.390
   10   2HH2  ARG   1           HH1      ARG   1 -10.630 -12.610  -8.130
   11    H    ILE   2           H        ILE   2 -11.480  -7.740  -1.110
   12    H    CYS   3           H        CYS   3  -7.330  -8.130  -1.190
   13    NH1  ARG   4           NH2      ARG   4 -10.050  -4.920   3.870
   14    NH2  ARG   4           NH1      ARG   4 -10.530  -2.830   4.640
   15    H    ARG   4           H        ARG   4  -6.360  -6.960   3.130
   16    HE   ARG   4           HE       ARG   4  -9.380  -2.050   2.590
   17   1HH1  ARG   4           HH2      ARG   4  -9.680  -5.500   3.150
   18   2HH1  ARG   4           HH2      ARG   4 -10.500  -5.310   4.670
   19   1HH2  ARG   4           HH1      ARG   4 -10.420  -1.840   4.600
   20   2HH2  ARG   4           HH1      ARG   4 -11.020  -3.250   5.400
   21    NH1  ARG   5           NH2      ARG   5   0.270  -6.320   8.030
   22    NH2  ARG   5           NH1      ARG   5   2.200  -6.920   6.990
   23    H    ARG   5           H        ARG   5  -2.980  -4.860   2.580
   24    HE   ARG   5           HE       ARG   5   0.760  -8.420   5.670
   25   1HH1  ARG   5           HH2      ARG   5  -0.670  -6.580   8.270
   26   2HH1  ARG   5           HH2      ARG   5   0.780  -5.690   8.610
   27   1HH2  ARG   5           HH1      ARG   5   2.700  -7.460   6.310
   28   2HH2  ARG   5           HH1      ARG   5   2.690  -6.320   7.610
   29    NH1  ARG   6           NH1      ARG   6  -1.220   0.550  11.220
   30    NH2  ARG   6           NH2      ARG   6   0.910   1.260  10.990
   31    H    ARG   6           H        ARG   6  -0.390  -4.690   6.310
   32    HE   ARG   6           HE       ARG   6   1.140  -0.680   9.410
   33   1HH1  ARG   6           HH1      ARG   6  -1.920  -0.150  11.100
   34   2HH1  ARG   6           HH1      ARG   6  -1.380   1.320  11.840
   35   1HH2  ARG   6           HH2      ARG   6   1.850   1.160  10.670
   36   2HH2  ARG   6           HH2      ARG   6   0.670   1.990  11.630
   37    H    SER   7           H        SER   7   1.840  -1.230   4.410
   38    HG   SER   7           HG       SER   7   4.290  -1.750   0.680
   39    H    ALA   8           H        ALA   8   4.470  -4.440   4.560
   40    H    GLY   9           H        GLY   9   8.140  -2.280   4.650
   41    H    PHE  10           H        PHE  10   6.950  -1.120   2.540
   42    H    LYS  11           H        LYS  11   9.830   2.100   2.250
   43   1HZ   LYS  11           HZ1      LYS  11  14.710  -1.200   3.810
   44   2HZ   LYS  11           HZ2      LYS  11  15.370  -0.710   5.230
   45   3HZ   LYS  11           HZ3      LYS  11  14.640  -2.180   5.110
   46    H    GLY  12           H        GLY  12   8.510   4.490   5.250
   47    H    CYS  14           H        CYS  14   3.090   8.270   4.440
   48    H    VAL  15           H        VAL  15   4.080  10.250   2.280
   49    H    SER  16           H        SER  16   4.840  10.540  -0.330
   50    HG   SER  16           HG       SER  16   6.270   8.420  -1.950
   51    H    ASN  17           H        ASN  17   1.600  10.290  -2.520
   52   1HD2  ASN  17           HD2      ASN  17  -2.290  10.800  -1.240
   53   2HD2  ASN  17           HD2      ASN  17  -2.530   9.190  -1.870
   54    H    LYS  18           H        LYS  18   1.940   8.650  -5.110
   55   1HZ   LYS  18           HZ1      LYS  18  -0.710   5.350 -10.290
   56   2HZ   LYS  18           HZ2      LYS  18   0.040   4.330 -11.320
   57   3HZ   LYS  18           HZ3      LYS  18   0.060   4.040  -9.700
   58    H    ASN  19           H        ASN  19   4.030   7.060  -4.480
   59   1HD2  ASN  19           HD2      ASN  19   9.030   4.480  -3.770
   60   2HD2  ASN  19           HD2      ASN  19   7.900   4.640  -5.080
   61    H    CYS  20           H        CYS  20   3.680   5.470  -2.430
   62    H    ALA  21           H        ALA  21   1.730   3.900  -3.840
   63    H    GLN  22           H        GLN  22   3.420   2.940  -6.130
   64   1HE2  GLN  22           HE2      GLN  22  10.030   2.890  -7.910
   65   2HE2  GLN  22           HE2      GLN  22   9.430   1.250  -7.930
   66    H    VAL  23           H        VAL  23   5.650   1.380  -4.350
   67    H    CYS  24           H        CYS  24   3.780  -0.740  -3.560
   68    H    MET  25           H        MET  25   2.770  -1.810  -5.960
   69    H    GLN  26           H        GLN  26   5.220  -2.570  -6.990
   70   1HE2  GLN  26           HE2      GLN  26  10.920  -1.590  -5.100
   71   2HE2  GLN  26           HE2      GLN  26  10.200  -3.170  -5.110
   72    H    GLU  27           H        GLU  27   5.390  -4.850  -5.150
   73    H    GLY  28           H        GLY  28   4.200  -6.980  -6.540
   74    CH2  TRP  29           CH2      TRP  29  -1.390  -7.850   0.730
   75    H    TRP  29           H        TRP  29   1.900  -6.070  -5.490
   76    HE1  TRP  29           HE1      TRP  29   2.470  -8.010  -1.000
   77    H    GLY  30           H        GLY  30  -2.570  -5.670  -5.320
   78    H    GLY  31           H        GLY  31  -2.780  -3.080  -5.060
   79    H    GLY  32           H        GLY  32  -1.520   1.030  -4.410
   80    H    ASN  33           H        ASN  33  -2.040   1.550  -0.130
   81   1HD2  ASN  33           HD2      ASN  33  -7.090   4.260   1.150
   82   2HD2  ASN  33           HD2      ASN  33  -6.480   2.620   1.280
   83    H    CYS  34           H        CYS  34  -3.460   5.720   0.300
   84    H    ASP  35           H        ASP  35  -2.860   4.690   3.920
   85    H    GLY  36           H        GLY  36  -6.420   6.760   5.670
   86    H    LEU  38           H        LEU  38  -1.310  11.810   5.950
   87    NH1  ARG  39           NH2      ARG  39   1.130  13.070  10.440
   88    NH2  ARG  39           NH1      ARG  39   0.410  11.470  11.900
   89    H    ARG  39           H        ARG  39  -0.310   8.930   6.280
   90    HE   ARG  39           HE       ARG  39   1.730   9.920  10.540
   91   1HH1  ARG  39           HH2      ARG  39   1.750  13.350   9.700
   92   2HH1  ARG  39           HH2      ARG  39   0.560  13.740  10.900
   93   1HH2  ARG  39           HH1      ARG  39   0.460  10.540  12.250
   94   2HH2  ARG  39           HH1      ARG  39  -0.130  12.160  12.370
   95    NH1  ARG  40           NH2      ARG  40  -5.060   1.700   8.940
   96    NH2  ARG  40           NH1      ARG  40  -4.010  -0.270   9.370
   97    H    ARG  40           H        ARG  40  -0.370   6.820   6.510
   98    HE   ARG  40           HE       ARG  40  -1.920   1.030   9.080
   99   1HH1  ARG  40           HH2      ARG  40  -5.000   2.680   8.740
  100   2HH1  ARG  40           HH2      ARG  40  -5.940   1.260   9.100
  101   1HH2  ARG  40           HH1      ARG  40  -3.190  -0.830   9.460
  102   2HH2  ARG  40           HH1      ARG  40  -4.910  -0.680   9.520
  103    H    CYS  41           H        CYS  41   1.910   3.650   5.180
  104    H    LYS  42           H        LYS  42  -1.430   2.060   3.060
  105   1HZ   LYS  42           HZ1      LYS  42  -7.140  -1.230   6.460
  106   2HZ   LYS  42           HZ2      LYS  42  -6.910   0.380   6.280
  107   3HZ   LYS  42           HZ3      LYS  42  -7.920  -0.430   5.280
  108    H    CYS  43           H        CYS  43  -1.430  -2.300   2.360
  109    H    MET  44           H        MET  44  -2.700  -2.600  -1.970
  110    NH1  ARG  45           NH2      ARG  45  -0.660 -11.570  -0.930
  111    NH2  ARG  45           NH1      ARG  45   0.760 -10.420  -2.280
  112    H    ARG  45           H        ARG  45  -5.050  -6.150  -1.720
  113    HE   ARG  45           HE       ARG  45  -1.230  -9.340  -3.170
  114   1HH1  ARG  45           HH2      ARG  45  -1.570 -11.660  -0.530
  115   2HH1  ARG  45           HH2      ARG  45   0.110 -12.070  -0.570
  116   1HH2  ARG  45           HH1      ARG  45   0.920  -9.810  -3.060
  117   2HH2  ARG  45           HH1      ARG  45   1.530 -10.870  -1.830
  118    NH1  ARG  46           NH2      ARG  46 -11.370  -7.640  -7.920
  119    NH2  ARG  46           NH1      ARG  46 -11.830  -9.140  -9.560
  120    H    ARG  46           H        ARG  46  -5.000  -8.400  -5.510
  121    HE   ARG  46           HE       ARG  46  -9.460  -9.810  -9.330
  122   1HH1  ARG  46           HH2      ARG  46 -10.720  -7.240  -7.270
  123   2HH1  ARG  46           HH2      ARG  46 -12.300  -7.300  -7.980
  124   1HH2  ARG  46           HH1      ARG  46 -11.580  -9.920 -10.130
  125   2HH2  ARG  46           HH1      ARG  46 -12.750  -8.760  -9.610
  126    H    CYS  47           H        CYS  47  -8.610 -10.310  -3.860
   
  Start of MODEL           3
 Raw file had 126 H/Q atoms
  Start of MODEL    3
    1    NH1  ARG   1           NH2      ARG   1 -14.390 -14.970  -5.060
    2    NH2  ARG   1           NH1      ARG   1 -12.840 -13.990  -6.420
    3   1H    ARG   1           H3       ARG   1 -11.600 -10.910   1.060
    4   2H    ARG   1           H1       ARG   1 -12.720 -10.220   0.090
    5   3H    ARG   1           H2       ARG   1 -12.880 -11.780   0.530
    6    HE   ARG   1           HE       ARG   1 -12.860 -12.170  -4.760
    7   1HH1  ARG   1           HH2      ARG   1 -14.960 -14.930  -4.250
    8   2HH1  ARG   1           HH2      ARG   1 -14.420 -15.760  -5.670
    9   1HH2  ARG   1           HH1      ARG   1 -12.160 -13.280  -6.580
   10   2HH2  ARG   1           HH1      ARG   1 -12.930 -14.760  -7.050
   11    H    ILE   2           H        ILE   2 -10.980  -9.070  -0.420
   12    H    CYS   3           H        CYS   3  -6.580  -8.610  -0.560
   13    NH1  ARG   4           NH2      ARG   4 -10.720  -3.560  -1.120
   14    NH2  ARG   4           NH1      ARG   4 -10.460  -1.490  -2.000
   15    H    ARG   4           H        ARG   4  -6.700  -6.200   3.180
   16    HE   ARG   4           HE       ARG   4  -8.850  -1.170  -0.150
   17   1HH1  ARG   4           HH2      ARG   4 -10.400  -4.260  -0.480
   18   2HH1  ARG   4           HH2      ARG   4 -11.350  -3.790  -1.850
   19   1HH2  ARG   4           HH1      ARG   4  -9.970  -0.620  -2.030
   20   2HH2  ARG   4           HH1      ARG   4 -11.100  -1.740  -2.720
   21    NH1  ARG   5           NH2      ARG   5  -6.230  -8.520   5.280
   22    NH2  ARG   5           NH1      ARG   5  -7.210  -6.460   5.380
   23    H    ARG   5           H        ARG   5  -3.490  -4.070   2.360
   24    HE   ARG   5           HE       ARG   5  -4.960  -5.600   5.750
   25   1HH1  ARG   5           HH2      ARG   5  -5.400  -9.080   5.300
   26   2HH1  ARG   5           HH2      ARG   5  -7.120  -8.940   5.170
   27   1HH2  ARG   5           HH1      ARG   5  -7.120  -5.460   5.430
   28   2HH2  ARG   5           HH1      ARG   5  -8.100  -6.890   5.300
   29    NH1  ARG   6           NH1      ARG   6   2.960   3.220   7.420
   30    NH2  ARG   6           NH2      ARG   6   3.890   3.530   5.390
   31    H    ARG   6           H        ARG   6  -0.720  -3.580   5.760
   32    HE   ARG   6           HE       ARG   6   3.850   1.040   5.240
   33   1HH1  ARG   6           HH1      ARG   6   2.390   2.670   8.020
   34   2HH1  ARG   6           HH1      ARG   6   3.140   4.190   7.620
   35   1HH2  ARG   6           HH2      ARG   6   4.050   3.210   4.460
   36   2HH2  ARG   6           HH2      ARG   6   4.050   4.490   5.630
   37    H    SER   7           H        SER   7   1.420  -1.470   2.510
   38    HG   SER   7           HG       SER   7   4.260  -2.390  -0.700
   39    H    ALA   8           H        ALA   8   4.050  -5.010   1.350
   40    H    GLY   9           H        GLY   9   7.120  -3.410   3.740
   41    H    PHE  10           H        PHE  10   6.580  -1.400   1.980
   42    H    LYS  11           H        LYS  11   7.880   2.450   3.860
   43   1HZ   LYS  11           HZ3      LYS  11   7.400  -1.610   9.440
   44   2HZ   LYS  11           HZ1      LYS  11   6.460  -2.090   8.200
   45   3HZ   LYS  11           HZ2      LYS  11   7.290  -3.210   9.070
   46    H    GLY  12           H        GLY  12   5.690   3.740   7.270
   47    H    CYS  14           H        CYS  14   3.480   8.250   5.140
   48    H    VAL  15           H        VAL  15   5.130  11.110   3.150
   49    H    SER  16           H        SER  16   5.230  10.410   0.240
   50    HG   SER  16           HG       SER  16   6.570   9.910  -4.240
   51    H    ASN  17           H        ASN  17   2.080  10.430  -1.860
   52   1HD2  ASN  17           HD2      ASN  17  -1.280   9.730   0.400
   53   2HD2  ASN  17           HD2      ASN  17   0.110  10.470  -0.320
   54    H    LYS  18           H        LYS  18   2.400   9.270  -4.600
   55   1HZ   LYS  18           HZ2      LYS  18   3.010  12.170  -9.640
   56   2HZ   LYS  18           HZ3      LYS  18   1.540  12.210 -10.360
   57   3HZ   LYS  18           HZ1      LYS  18   1.900  13.240  -9.130
   58    H    ASN  19           H        ASN  19   4.980   7.770  -4.480
   59   1HD2  ASN  19           HD2      ASN  19   9.030   7.460  -6.250
   60   2HD2  ASN  19           HD2      ASN  19   8.350   5.910  -5.880
   61    H    CYS  20           H        CYS  20   3.980   5.740  -2.720
   62    H    ALA  21           H        ALA  21   1.980   4.420  -4.130
   63    H    GLN  22           H        GLN  22   3.620   3.560  -6.430
   64   1HE2  GLN  22           HE2      GLN  22  10.110   2.720  -8.820
   65   2HE2  GLN  22           HE2      GLN  22   9.120   1.280  -8.940
   66    H    VAL  23           H        VAL  23   5.660   1.810  -4.820
   67    H    CYS  24           H        CYS  24   3.570  -0.120  -3.930
   68    H    MET  25           H        MET  25   2.540  -1.150  -6.460
   69    H    GLN  26           H        GLN  26   5.180  -2.050  -7.270
   70   1HE2  GLN  26           HE2      GLN  26   9.030  -2.370 -10.970
   71   2HE2  GLN  26           HE2      GLN  26   8.780  -3.810 -10.010
   72    H    GLU  27           H        GLU  27   5.560  -4.200  -5.520
   73    H    GLY  28           H        GLY  28   4.030  -6.050  -7.090
   74    CH2  TRP  29           CH2      TRP  29  -0.520  -6.390   1.220
   75    H    TRP  29           H        TRP  29   2.130  -6.030  -5.390
   76    HE1  TRP  29           HE1      TRP  29   2.630  -8.010  -1.070
   77    H    GLY  30           H        GLY  30  -2.440  -5.610  -5.420
   78    H    GLY  31           H        GLY  31  -1.130  -2.930  -6.340
   79    H    GLY  32           H        GLY  32  -1.960   1.390  -5.250
   80    H    ASN  33           H        ASN  33  -2.720   2.230  -1.010
   81   1HD2  ASN  33           HD2      ASN  33  -5.160   7.620  -0.850
   82   2HD2  ASN  33           HD2      ASN  33  -4.540   6.590  -2.110
   83    H    CYS  34           H        CYS  34  -1.700   6.550  -0.390
   84    H    ASP  35           H        ASP  35  -2.250   5.410   3.640
   85    H    GLY  36           H        GLY  36  -5.340   8.440   4.650
   86    H    LEU  38           H        LEU  38  -1.050   9.600  10.230
   87    NH1  ARG  39           NH2      ARG  39   1.380  13.800   7.640
   88    NH2  ARG  39           NH1      ARG  39   2.670  12.260   8.710
   89    H    ARG  39           H        ARG  39  -0.950   8.920   7.550
   90    HE   ARG  39           HE       ARG  39   2.120  10.790   6.820
   91   1HH1  ARG  39           HH2      ARG  39   0.880  14.080   6.820
   92   2HH1  ARG  39           HH2      ARG  39   1.490  14.420   8.410
   93   1HH2  ARG  39           HH1      ARG  39   3.050  11.330   8.780
   94   2HH2  ARG  39           HH1      ARG  39   2.830  12.920   9.440
   95    NH1  ARG  40           NH2      ARG  40  -3.730   0.780   9.250
   96    NH2  ARG  40           NH1      ARG  40  -5.730   1.620   8.600
   97    H    ARG  40           H        ARG  40  -1.060   6.210   6.400
   98    HE   ARG  40           HE       ARG  40  -4.430   3.640   8.000
   99   1HH1  ARG  40           HH2      ARG  40  -2.800   0.990   9.560
  100   2HH1  ARG  40           HH2      ARG  40  -4.140  -0.110   9.440
  101   1HH2  ARG  40           HH1      ARG  40  -6.300   2.430   8.500
  102   2HH2  ARG  40           HH1      ARG  40  -6.160   0.730   8.790
  103    H    CYS  41           H        CYS  41   1.660   2.940   4.730
  104    H    LYS  42           H        LYS  42  -1.500   2.410   2.450
  105   1HZ   LYS  42           HZ2      LYS  42  -7.870  -0.600   5.160
  106   2HZ   LYS  42           HZ3      LYS  42  -7.500   0.990   5.400
  107   3HZ   LYS  42           HZ1      LYS  42  -8.400   0.540   4.120
  108    H    CYS  43           H        CYS  43  -2.090  -1.720   1.380
  109    H    MET  44           H        MET  44  -3.200  -2.640  -2.800
  110    NH1  ARG  45           NH2      ARG  45   0.140 -10.560  -4.610
  111    NH2  ARG  45           NH1      ARG  45   1.780 -11.330  -3.240
  112    H    ARG  45           H        ARG  45  -4.920  -6.420  -1.460
  113    HE   ARG  45           HE       ARG  45   0.200 -10.710  -1.410
  114   1HH1  ARG  45           HH2      ARG  45  -0.750 -10.120  -4.740
  115   2HH1  ARG  45           HH2      ARG  45   0.730 -10.750  -5.400
  116   1HH2  ARG  45           HH1      ARG  45   2.130 -11.570  -2.340
  117   2HH2  ARG  45           HH1      ARG  45   2.340 -11.480  -4.060
  118    NH1  ARG  46           NH2      ARG  46  -9.700 -14.120  -3.120
  119    NH2  ARG  46           NH1      ARG  46 -10.400 -15.130  -5.000
  120    H    ARG  46           H        ARG  46  -3.780 -10.330  -3.270
  121    HE   ARG  46           HE       ARG  46  -8.710 -13.720  -6.150
  122   1HH1  ARG  46           HH2      ARG  46  -9.220 -13.390  -2.640
  123   2HH1  ARG  46           HH2      ARG  46 -10.320 -14.720  -2.610
  124   1HH2  ARG  46           HH1      ARG  46 -10.440 -15.220  -6.000
  125   2HH2  ARG  46           HH1      ARG  46 -11.020 -15.650  -4.430
  126    H    CYS  47           H        CYS  47  -7.570 -11.790  -1.410
   
  Start of MODEL           4
 Raw file had 126 H/Q atoms
  Start of MODEL    4
    1    NH1  ARG   1           NH2      ARG   1 -12.810  -5.690  -0.870
    2    NH2  ARG   1           NH1      ARG   1 -12.180  -6.960   0.900
    3   1H    ARG   1           H1       ARG   1 -11.460  -9.630  -5.260
    4   2H    ARG   1           H2       ARG   1 -13.050  -9.260  -5.320
    5   3H    ARG   1           H3       ARG   1 -11.920  -8.170  -5.800
    6    HE   ARG   1           HE       ARG   1 -13.880  -8.570   0.070
    7   1HH1  ARG   1           HH2      ARG   1 -13.390  -5.540  -1.670
    8   2HH1  ARG   1           HH2      ARG   1 -12.200  -4.970  -0.530
    9   1HH2  ARG   1           HH1      ARG   1 -12.190  -7.800   1.440
   10   2HH2  ARG   1           HH1      ARG   1 -11.560  -6.220   1.160
   11    H    ILE   2           H        ILE   2 -11.360  -6.700  -1.980
   12    H    CYS   3           H        CYS   3  -7.490  -7.650  -1.210
   13    NH1  ARG   4           NH2      ARG   4  -8.730   0.430   1.870
   14    NH2  ARG   4           NH1      ARG   4  -9.290   0.290  -0.330
   15    H    ARG   4           H        ARG   4  -6.600  -6.000   3.040
   16    HE   ARG   4           HE       ARG   4  -7.340  -1.300  -0.450
   17   1HH1  ARG   4           HH2      ARG   4  -8.120   0.170   2.620
   18   2HH1  ARG   4           HH2      ARG   4  -9.530   1.000   2.040
   19   1HH2  ARG   4           HH1      ARG   4  -9.120  -0.050  -1.260
   20   2HH2  ARG   4           HH1      ARG   4 -10.090   0.850  -0.130
   21    NH1  ARG   5           NH2      ARG   5   0.020  -5.310   8.250
   22    NH2  ARG   5           NH1      ARG   5  -2.180  -5.020   8.660
   23    H    ARG   5           H        ARG   5  -2.720  -4.570   2.320
   24    HE   ARG   5           HE       ARG   5  -2.530  -6.790   6.960
   25   1HH1  ARG   5           HH2      ARG   5   0.770  -5.850   7.860
   26   2HH1  ARG   5           HH2      ARG   5   0.210  -4.600   8.920
   27   1HH2  ARG   5           HH1      ARG   5  -3.140  -5.260   8.520
   28   2HH2  ARG   5           HH1      ARG   5  -1.930  -4.350   9.350
   29    NH1  ARG   6           NH1      ARG   6  -1.890   1.410  10.260
   30    NH2  ARG   6           NH2      ARG   6  -0.500   3.190  10.060
   31    H    ARG   6           H        ARG   6  -1.050  -4.030   6.380
   32    HE   ARG   6           HE       ARG   6   0.180   2.140   7.900
   33   1HH1  ARG   6           HH1      ARG   6  -2.180   0.510   9.960
   34   2HH1  ARG   6           HH1      ARG   6  -2.240   1.800  11.110
   35   1HH2  ARG   6           HH2      ARG   6   0.240   3.680   9.600
   36   2HH2  ARG   6           HH2      ARG   6  -0.860   3.530  10.920
   37    H    SER   7           H        SER   7   1.000  -0.320   4.930
   38    HG   SER   7           HG       SER   7   5.410   0.660   4.560
   39    H    ALA   8           H        ALA   8   2.480  -2.490   2.700
   40    H    GLY   9           H        GLY   9   6.390  -3.510   3.360
   41    H    PHE  10           H        PHE  10   6.020  -1.160   1.550
   42    H    LYS  11           H        LYS  11   8.600   2.520   2.490
   43   1HZ   LYS  11           HZ2      LYS  11  12.150  -0.500   6.860
   44   2HZ   LYS  11           HZ3      LYS  11  11.680  -2.050   6.530
   45   3HZ   LYS  11           HZ1      LYS  11  11.630  -0.910   5.370
   46    H    GLY  12           H        GLY  12   7.040   3.700   6.060
   47    H    CYS  14           H        CYS  14   2.010   8.260   4.610
   48    H    VAL  15           H        VAL  15   3.920   9.830   1.820
   49    H    SER  16           H        SER  16   3.540   9.410  -0.740
   50    HG   SER  16           HG       SER  16   4.310   9.150  -5.370
   51    H    ASN  17           H        ASN  17   0.050   9.040  -2.590
   52   1HD2  ASN  17           HD2      ASN  17  -3.850   7.310  -0.910
   53   2HD2  ASN  17           HD2      ASN  17  -3.710   6.260  -2.290
   54    H    LYS  18           H        LYS  18   0.780   8.010  -5.270
   55   1HZ   LYS  18           HZ2      LYS  18   2.000   9.300 -11.790
   56   2HZ   LYS  18           HZ3      LYS  18   2.820   8.300 -12.800
   57   3HZ   LYS  18           HZ1      LYS  18   1.620   7.720 -11.860
   58    H    ASN  19           H        ASN  19   3.610   7.100  -4.960
   59   1HD2  ASN  19           HD2      ASN  19   7.820   7.510  -6.960
   60   2HD2  ASN  19           HD2      ASN  19   7.830   5.940  -6.220
   61    H    CYS  20           H        CYS  20   3.230   5.340  -2.890
   62    H    ALA  21           H        ALA  21   1.490   3.460  -4.370
   63    H    GLN  22           H        GLN  22   3.450   2.760  -6.560
   64   1HE2  GLN  22           HE2      GLN  22  10.130   2.830  -7.150
   65   2HE2  GLN  22           HE2      GLN  22   9.440   1.260  -7.370
   66    H    VAL  23           H        VAL  23   5.830   1.570  -4.790
   67    H    CYS  24           H        CYS  24   4.130  -0.700  -3.860
   68    H    MET  25           H        MET  25   3.290  -2.070  -6.040
   69    H    GLN  26           H        GLN  26   5.780  -2.540  -7.190
   70   1HE2  GLN  26           HE2      GLN  26  11.310  -0.940  -4.980
   71   2HE2  GLN  26           HE2      GLN  26  10.920  -2.640  -5.060
   72    H    GLU  27           H        GLU  27   6.390  -4.440  -5.190
   73    H    GLY  28           H        GLY  28   5.280  -6.700  -6.570
   74    CH2  TRP  29           CH2      TRP  29  -1.040  -8.050   0.940
   75    H    TRP  29           H        TRP  29   3.060  -6.750  -4.480
   76    HE1  TRP  29           HE1      TRP  29   2.900  -8.730  -0.430
   77    H    GLY  30           H        GLY  30  -1.520  -6.680  -5.070
   78    H    GLY  31           H        GLY  31  -0.530  -3.740  -6.180
   79    H    GLY  32           H        GLY  32  -1.760   0.350  -4.960
   80    H    ASN  33           H        ASN  33  -2.850   0.580  -1.120
   81   1HD2  ASN  33           HD2      ASN  33  -7.950   3.330  -0.080
   82   2HD2  ASN  33           HD2      ASN  33  -7.420   1.690   0.160
   83    H    CYS  34           H        CYS  34  -4.550   4.410   0.360
   84    H    ASP  35           H        ASP  35  -2.800   4.170   4.370
   85    H    GLY  36           H        GLY  36  -7.030   4.940   5.690
   86    H    LEU  38           H        LEU  38  -3.890   8.750  10.800
   87    NH1  ARG  39           NH2      ARG  39   1.470  14.120   5.420
   88    NH2  ARG  39           NH1      ARG  39   3.070  12.540   5.400
   89    H    ARG  39           H        ARG  39  -2.840   7.880   7.890
   90    HE   ARG  39           HE       ARG  39   1.120  10.950   5.060
   91   1HH1  ARG  39           HH2      ARG  39   0.520  14.390   5.310
   92   2HH1  ARG  39           HH2      ARG  39   2.190  14.800   5.560
   93   1HH2  ARG  39           HH1      ARG  39   3.380  11.610   5.260
   94   2HH2  ARG  39           HH1      ARG  39   3.710  13.290   5.540
   95    NH1  ARG  40           NH2      ARG  40   2.610   0.950   9.690
   96    NH2  ARG  40           NH1      ARG  40   4.680   0.530   8.860
   97    H    ARG  40           H        ARG  40  -1.370   6.200   6.220
   98    HE   ARG  40           HE       ARG  40   4.480   2.790   7.840
   99   1HH1  ARG  40           HH2      ARG  40   1.790   1.520   9.740
  100   2HH1  ARG  40           HH2      ARG  40   2.620   0.050  10.130
  101   1HH2  ARG  40           HH1      ARG  40   5.390   0.700   8.180
  102   2HH2  ARG  40           HH1      ARG  40   4.680  -0.330   9.380
  103    H    CYS  41           H        CYS  41   1.930   4.350   4.050
  104    H    LYS  42           H        LYS  42  -1.240   1.870   1.820
  105   1HZ   LYS  42           HZ2      LYS  42  -6.550  -0.620   6.860
  106   2HZ   LYS  42           HZ3      LYS  42  -6.060  -1.670   8.030
  107   3HZ   LYS  42           HZ1      LYS  42  -5.440  -0.160   7.960
  108    H    CYS  43           H        CYS  43  -0.970  -2.240   1.990
  109    H    MET  44           H        MET  44  -2.040  -3.090  -2.410
  110    NH1  ARG  45           NH2      ARG  45  -1.330 -12.200  -4.520
  111    NH2  ARG  45           NH1      ARG  45   0.310 -11.780  -3.010
  112    H    ARG  45           H        ARG  45  -5.130  -6.050  -1.600
  113    HE   ARG  45           HE       ARG  45  -1.220 -10.040  -2.140
  114   1HH1  ARG  45           HH2      ARG  45  -2.320 -12.240  -4.670
  115   2HH1  ARG  45           HH2      ARG  45  -0.720 -12.810  -5.020
  116   1HH2  ARG  45           HH1      ARG  45   0.610 -11.340  -2.170
  117   2HH2  ARG  45           HH1      ARG  45   0.860 -12.490  -3.440
  118    NH1  ARG  46           NH2      ARG  46  -0.920  -8.650  -8.360
  119    NH2  ARG  46           NH1      ARG  46  -0.610  -9.840  -6.470
  120    H    ARG  46           H        ARG  46  -4.860  -8.120  -5.230
  121    HE   ARG  46           HE       ARG  46  -2.970 -10.510  -6.780
  122   1HH1  ARG  46           HH2      ARG  46  -1.500  -8.390  -9.140
  123   2HH1  ARG  46           HH2      ARG  46   0.040  -8.380  -8.320
  124   1HH2  ARG  46           HH1      ARG  46  -0.910 -10.480  -5.750
  125   2HH2  ARG  46           HH1      ARG  46   0.340  -9.520  -6.490
  126    H    CYS  47           H        CYS  47  -8.480 -10.030  -4.070
   
  Start of MODEL           5
 Raw file had 126 H/Q atoms
  Start of MODEL    5
    1    NH1  ARG   1           NH2      ARG   1 -13.770  -6.630  -1.920
    2    NH2  ARG   1           NH1      ARG   1 -12.410  -5.530  -0.480
    3   1H    ARG   1           H3       ARG   1 -11.410  -9.140  -5.480
    4   2H    ARG   1           H1       ARG   1 -10.830 -10.550  -4.900
    5   3H    ARG   1           H2       ARG   1 -12.450 -10.290  -4.910
    6    HE   ARG   1           HE       ARG   1 -11.700  -7.760   0.250
    7   1HH1  ARG   1           HH2      ARG   1 -14.200  -7.480  -2.220
    8   2HH1  ARG   1           HH2      ARG   1 -14.020  -5.750  -2.320
    9   1HH2  ARG   1           HH1      ARG   1 -11.620  -5.540   0.140
   10   2HH2  ARG   1           HH1      ARG   1 -12.780  -4.660  -0.800
   11    H    ILE   2           H        ILE   2 -11.040  -7.200  -2.060
   12    H    CYS   3           H        CYS   3  -6.860  -7.690  -1.190
   13    NH1  ARG   4           NH2      ARG   4  -8.600   0.400   2.660
   14    NH2  ARG   4           NH1      ARG   4  -6.510   1.270   2.570
   15    H    ARG   4           H        ARG   4  -6.320  -6.810   3.280
   16    HE   ARG   4           HE       ARG   4  -5.830  -0.920   1.680
   17   1HH1  ARG   4           HH2      ARG   4  -9.200  -0.390   2.630
   18   2HH1  ARG   4           HH2      ARG   4  -8.940   1.290   2.950
   19   1HH2  ARG   4           HH1      ARG   4  -5.520   1.140   2.560
   20   2HH2  ARG   4           HH1      ARG   4  -6.900   2.150   2.820
   21    NH1  ARG   5           NH2      ARG   5   1.350  -7.410   8.980
   22    NH2  ARG   5           NH1      ARG   5   2.790  -5.650   8.990
   23    H    ARG   5           H        ARG   5  -2.870  -4.550   2.940
   24    HE   ARG   5           HE       ARG   5   1.810  -5.180   6.750
   25   1HH1  ARG   5           HH2      ARG   5   0.630  -7.920   8.510
   26   2HH1  ARG   5           HH2      ARG   5   1.720  -7.730   9.850
   27   1HH2  ARG   5           HH1      ARG   5   3.150  -4.800   8.590
   28   2HH2  ARG   5           HH1      ARG   5   3.160  -5.980   9.850
   29    NH1  ARG   6           NH1      ARG   6   4.180  -1.700  10.170
   30    NH2  ARG   6           NH2      ARG   6   4.740  -2.510   8.130
   31    H    ARG   6           H        ARG   6  -1.070  -3.760   6.890
   32    HE   ARG   6           HE       ARG   6   2.350  -3.150   7.970
   33   1HH1  ARG   6           HH1      ARG   6   3.520  -1.640  10.920
   34   2HH1  ARG   6           HH1      ARG   6   5.120  -1.390  10.300
   35   1HH2  ARG   6           HH2      ARG   6   4.520  -2.950   7.260
   36   2HH2  ARG   6           HH2      ARG   6   5.680  -2.230   8.310
   37    H    SER   7           H        SER   7   1.290  -0.320   5.120
   38    HG   SER   7           HG       SER   7   3.640   1.930   6.010
   39    H    ALA   8           H        ALA   8   2.340  -2.680   2.890
   40    H    GLY   9           H        GLY   9   6.210  -4.010   3.140
   41    H    PHE  10           H        PHE  10   5.940  -1.620   1.450
   42    H    LYS  11           H        LYS  11   8.780   1.800   2.550
   43   1HZ   LYS  11           HZ1      LYS  11   8.650   6.420   3.160
   44   2HZ   LYS  11           HZ2      LYS  11   8.760   5.920   4.700
   45   3HZ   LYS  11           HZ3      LYS  11   9.540   7.280   4.210
   46    H    GLY  12           H        GLY  12   7.380   1.310   6.470
   47    H    CYS  14           H        CYS  14   2.530   7.010   5.260
   48    H    VAL  15           H        VAL  15   5.060   8.090   1.780
   49    H    SER  16           H        SER  16   4.500   8.450  -0.250
   50    HG   SER  16           HG       SER  16   5.700   8.960  -4.850
   51    H    ASN  17           H        ASN  17   1.480   9.650  -2.450
   52   1HD2  ASN  17           HD2      ASN  17  -2.420   9.930  -0.790
   53   2HD2  ASN  17           HD2      ASN  17  -2.860   8.670  -1.900
   54    H    LYS  18           H        LYS  18   1.640   8.490  -5.210
   55   1HZ   LYS  18           HZ1      LYS  18   1.230   4.750 -10.730
   56   2HZ   LYS  18           HZ2      LYS  18   1.290   5.990 -11.800
   57   3HZ   LYS  18           HZ3      LYS  18   2.200   4.630 -12.030
   58    H    ASN  19           H        ASN  19   4.290   7.090  -4.840
   59   1HD2  ASN  19           HD2      ASN  19   8.330   6.550  -6.740
   60   2HD2  ASN  19           HD2      ASN  19   7.730   5.050  -6.110
   61    H    CYS  20           H        CYS  20   3.530   5.260  -2.670
   62    H    ALA  21           H        ALA  21   1.480   3.650  -4.000
   63    H    GLN  22           H        GLN  22   3.220   2.670  -6.200
   64   1HE2  GLN  22           HE2      GLN  22   8.970   2.060 -10.170
   65   2HE2  GLN  22           HE2      GLN  22   8.280   0.500  -9.780
   66    H    VAL  23           H        VAL  23   5.510   1.240  -4.800
   67    H    CYS  24           H        CYS  24   3.890  -0.800  -3.370
   68    H    MET  25           H        MET  25   2.530  -2.120  -5.580
   69    H    GLN  26           H        GLN  26   4.910  -2.870  -6.960
   70   1HE2  GLN  26           HE2      GLN  26   7.990  -3.550 -11.310
   71   2HE2  GLN  26           HE2      GLN  26   8.240  -4.780 -10.090
   72    H    GLU  27           H        GLU  27   5.690  -4.860  -5.120
   73    H    GLY  28           H        GLY  28   4.390  -7.240  -6.410
   74    CH2  TRP  29           CH2      TRP  29  -0.860  -7.640   1.410
   75    H    TRP  29           H        TRP  29   2.340  -7.190  -4.040
   76    HE1  TRP  29           HE1      TRP  29   3.010  -7.890  -0.300
   77    H    GLY  30           H        GLY  30   0.370  -5.490  -6.270
   78    H    GLY  31           H        GLY  31  -1.740  -3.690  -4.940
   79    H    GLY  32           H        GLY  32  -2.070   0.490  -4.410
   80    H    ASN  33           H        ASN  33  -2.280   1.440  -0.320
   81   1HD2  ASN  33           HD2      ASN  33  -7.750   3.610   0.430
   82   2HD2  ASN  33           HD2      ASN  33  -7.030   2.020   0.480
   83    H    CYS  34           H        CYS  34  -3.590   5.620  -0.020
   84    H    ASP  35           H        ASP  35  -3.170   5.610   3.920
   85    H    GLY  36           H        GLY  36  -6.730   7.230   6.030
   86    H    LEU  38           H        LEU  38  -2.990   9.400   9.360
   87    NH1  ARG  39           NH2      ARG  39   1.480  12.740   0.820
   88    NH2  ARG  39           NH1      ARG  39   2.790  13.300   2.580
   89    H    ARG  39           H        ARG  39  -0.690   9.320   7.310
   90    HE   ARG  39           HE       ARG  39   1.470  11.540   3.790
   91   1HH1  ARG  39           HH2      ARG  39   0.700  12.230   0.460
   92   2HH1  ARG  39           HH2      ARG  39   2.000  13.360   0.250
   93   1HH2  ARG  39           HH1      ARG  39   3.000  13.300   3.560
   94   2HH2  ARG  39           HH1      ARG  39   3.300  13.900   1.970
   95    NH1  ARG  40           NH2      ARG  40  -4.340   2.910  10.320
   96    NH2  ARG  40           NH1      ARG  40  -5.610   2.790   8.410
   97    H    ARG  40           H        ARG  40  -1.950   6.470   6.120
   98    HE   ARG  40           HE       ARG  40  -3.520   2.110   7.320
   99   1HH1  ARG  40           HH2      ARG  40  -3.430   2.920  10.730
  100   2HH1  ARG  40           HH2      ARG  40  -5.150   3.090  10.870
  101   1HH2  ARG  40           HH1      ARG  40  -5.700   2.570   7.440
  102   2HH2  ARG  40           HH1      ARG  40  -6.400   3.090   8.940
  103    H    CYS  41           H        CYS  41   1.310   3.600   5.090
  104    H    LYS  42           H        LYS  42  -1.870   2.360   3.370
  105   1HZ   LYS  42           HZ3      LYS  42  -5.930  -1.060   8.200
  106   2HZ   LYS  42           HZ1      LYS  42  -4.670  -0.610   9.130
  107   3HZ   LYS  42           HZ2      LYS  42  -5.430   0.510   8.240
  108    H    CYS  43           H        CYS  43  -1.130  -1.800   2.510
  109    H    MET  44           H        MET  44  -2.030  -2.830  -1.830
  110    NH1  ARG  45           NH2      ARG  45   0.400 -11.520  -3.650
  111    NH2  ARG  45           NH1      ARG  45   1.530 -10.000  -2.410
  112    H    ARG  45           H        ARG  45  -4.410  -6.090  -1.210
  113    HE   ARG  45           HE       ARG  45  -0.680  -8.850  -2.270
  114   1HH1  ARG  45           HH2      ARG  45  -0.410 -11.680  -4.220
  115   2HH1  ARG  45           HH2      ARG  45   1.220 -12.070  -3.750
  116   1HH2  ARG  45           HH1      ARG  45   1.600  -9.070  -2.070
  117   2HH2  ARG  45           HH1      ARG  45   2.360 -10.560  -2.520
  118    NH1  ARG  46           NH2      ARG  46  -8.560  -5.090  -8.990
  119    NH2  ARG  46           NH1      ARG  46  -9.470  -6.520 -10.480
  120    H    ARG  46           H        ARG  46  -3.930  -7.860  -5.120
  121    HE   ARG  46           HE       ARG  46  -7.770  -8.120  -9.700
  122   1HH1  ARG  46           HH2      ARG  46  -7.820  -4.820  -8.390
  123   2HH1  ARG  46           HH2      ARG  46  -9.260  -4.430  -9.270
  124   1HH2  ARG  46           HH1      ARG  46  -9.450  -7.380 -10.990
  125   2HH2  ARG  46           HH1      ARG  46 -10.100  -5.800 -10.730
  126    H    CYS  47           H        CYS  47  -7.370  -9.860  -3.950
   
  Start of MODEL           6
 Raw file had 126 H/Q atoms
  Start of MODEL    6
    1    NH1  ARG   1           NH2      ARG   1 -14.690 -14.130   0.070
    2    NH2  ARG   1           NH1      ARG   1 -12.620 -14.870  -0.460
    3   1H    ARG   1           H2       ARG   1 -12.470 -10.340  -3.510
    4   2H    ARG   1           H3       ARG   1 -13.960 -10.010  -2.890
    5   3H    ARG   1           H1       ARG   1 -13.190  -8.910  -3.820
    6    HE   ARG   1           HE       ARG   1 -11.850 -12.640   0.270
    7   1HH1  ARG   1           HH2      ARG   1 -15.280 -13.470   0.540
    8   2HH1  ARG   1           HH2      ARG   1 -15.070 -14.990  -0.270
    9   1HH2  ARG   1           HH1      ARG   1 -11.630 -14.740  -0.510
   10   2HH2  ARG   1           HH1      ARG   1 -13.030 -15.740  -0.740
   11    H    ILE   2           H        ILE   2 -11.670  -6.670  -1.590
   12    H    CYS   3           H        CYS   3  -7.370  -7.210  -0.850
   13    NH1  ARG   4           NH2      ARG   4  -9.020   1.180   1.050
   14    NH2  ARG   4           NH1      ARG   4  -7.450   2.210  -0.250
   15    H    ARG   4           H        ARG   4  -7.270  -5.100   3.010
   16    HE   ARG   4           HE       ARG   4  -6.160   0.140  -0.010
   17   1HH1  ARG   4           HH2      ARG   4  -9.350   0.370   1.520
   18   2HH1  ARG   4           HH2      ARG   4  -9.560   2.020   1.060
   19   1HH2  ARG   4           HH1      ARG   4  -6.540   2.210  -0.650
   20   2HH2  ARG   4           HH1      ARG   4  -8.040   3.010  -0.290
   21    NH1  ARG   5           NH2      ARG   5  -5.380  -8.470   5.910
   22    NH2  ARG   5           NH1      ARG   5  -4.750  -9.780   4.140
   23    H    ARG   5           H        ARG   5  -3.590  -3.890   2.480
   24    HE   ARG   5           HE       ARG   5  -2.800  -8.230   4.040
   25   1HH1  ARG   5           HH2      ARG   5  -5.100  -7.800   6.580
   26   2HH1  ARG   5           HH2      ARG   5  -6.250  -8.950   5.990
   27   1HH2  ARG   5           HH1      ARG   5  -4.060 -10.060   3.470
   28   2HH2  ARG   5           HH1      ARG   5  -5.590 -10.300   4.250
   29    NH1  ARG   6           NH1      ARG   6  -2.950  -2.410   8.940
   30    NH2  ARG   6           NH2      ARG   6  -3.940  -4.110   7.810
   31    H    ARG   6           H        ARG   6  -1.740  -3.210   6.520
   32    HE   ARG   6           HE       ARG   6  -1.720  -5.230   8.000
   33   1HH1  ARG   6           HH1      ARG   6  -2.170  -2.030   9.430
   34   2HH1  ARG   6           HH1      ARG   6  -3.820  -1.920   8.890
   35   1HH2  ARG   6           HH2      ARG   6  -3.930  -5.010   7.380
   36   2HH2  ARG   6           HH2      ARG   6  -4.780  -3.570   7.810
   37    H    SER   7           H        SER   7   1.180  -0.320   4.630
   38    HG   SER   7           HG       SER   7   4.340   0.430   4.320
   39    H    ALA   8           H        ALA   8   2.430  -3.630   2.440
   40    H    GLY   9           H        GLY   9   6.850  -4.410   2.770
   41    H    PHE  10           H        PHE  10   6.260  -1.340   1.600
   42    H    LYS  11           H        LYS  11   8.260   2.400   3.260
   43   1HZ   LYS  11           HZ3      LYS  11  13.020   0.980   8.350
   44   2HZ   LYS  11           HZ1      LYS  11  13.090  -0.220   7.250
   45   3HZ   LYS  11           HZ2      LYS  11  14.230   0.950   7.240
   46    H    GLY  12           H        GLY  12   7.040   4.590   6.750
   47    H    CYS  14           H        CYS  14   3.500   8.160   4.330
   48    H    VAL  15           H        VAL  15   4.430  10.990   1.530
   49    H    SER  16           H        SER  16   3.770  10.120  -0.650
   50    HG   SER  16           HG       SER  16   5.720   9.760  -5.040
   51    H    ASN  17           H        ASN  17   1.110   9.860  -3.160
   52   1HD2  ASN  17           HD2      ASN  17  -2.880   9.270  -1.480
   53   2HD2  ASN  17           HD2      ASN  17  -3.050   8.560  -3.070
   54    H    LYS  18           H        LYS  18   1.610   8.450  -5.790
   55   1HZ   LYS  18           HZ1      LYS  18   4.640  10.360 -11.020
   56   2HZ   LYS  18           HZ2      LYS  18   5.020  11.680 -10.140
   57   3HZ   LYS  18           HZ3      LYS  18   6.200  10.720 -10.750
   58    H    ASN  19           H        ASN  19   4.300   7.440  -5.090
   59   1HD2  ASN  19           HD2      ASN  19   8.140   7.560  -7.010
   60   2HD2  ASN  19           HD2      ASN  19   7.700   5.990  -6.440
   61    H    CYS  20           H        CYS  20   3.710   5.520  -2.960
   62    H    ALA  21           H        ALA  21   1.880   3.770  -4.270
   63    H    GLN  22           H        GLN  22   3.870   2.880  -6.390
   64   1HE2  GLN  22           HE2      GLN  22  10.570   2.240  -8.230
   65   2HE2  GLN  22           HE2      GLN  22   9.740   0.710  -8.270
   66    H    VAL  23           H        VAL  23   6.060   1.610  -4.660
   67    H    CYS  24           H        CYS  24   4.270  -0.470  -3.330
   68    H    MET  25           H        MET  25   3.280  -1.990  -5.750
   69    H    GLN  26           H        GLN  26   5.790  -2.610  -6.570
   70   1HE2  GLN  26           HE2      GLN  26   9.990  -2.870 -10.110
   71   2HE2  GLN  26           HE2      GLN  26   9.510  -4.170  -9.050
   72    H    GLU  27           H        GLU  27   6.300  -4.520  -4.640
   73    H    GLY  28           H        GLY  28   4.910  -6.600  -5.660
   74    CH2  TRP  29           CH2      TRP  29  -2.190  -7.620   1.420
   75    H    TRP  29           H        TRP  29   2.920  -6.390  -3.900
   76    HE1  TRP  29           HE1      TRP  29   1.420  -9.320   0.130
   77    H    GLY  30           H        GLY  30  -1.390  -6.610  -5.120
   78    H    GLY  31           H        GLY  31  -0.500  -3.440  -5.650
   79    H    GLY  32           H        GLY  32  -1.070   0.590  -5.140
   80    H    ASN  33           H        ASN  33  -2.250   1.530  -1.100
   81   1HD2  ASN  33           HD2      ASN  33  -6.710   4.910  -3.270
   82   2HD2  ASN  33           HD2      ASN  33  -6.410   3.190  -3.270
   83    H    CYS  34           H        CYS  34  -2.770   5.890  -0.860
   84    H    ASP  35           H        ASP  35  -3.560   4.520   2.630
   85    H    GLY  36           H        GLY  36  -6.950   5.750   5.220
   86    H    LEU  38           H        LEU  38  -2.710   5.850   6.220
   87    NH1  ARG  39           NH2      ARG  39   2.460  11.410  10.950
   88    NH2  ARG  39           NH1      ARG  39   0.310  11.010  11.580
   89    H    ARG  39           H        ARG  39  -0.800   8.550   7.030
   90    HE   ARG  39           HE       ARG  39  -0.230  11.580   9.220
   91   1HH1  ARG  39           HH2      ARG  39   3.110  11.630  10.220
   92   2HH1  ARG  39           HH2      ARG  39   2.780  11.270  11.880
   93   1HH2  ARG  39           HH1      ARG  39  -0.660  10.910  11.360
   94   2HH2  ARG  39           HH1      ARG  39   0.630  10.860  12.510
   95    NH1  ARG  40           NH2      ARG  40   3.360  -0.380   9.000
   96    NH2  ARG  40           NH1      ARG  40   4.270  -1.040   7.040
   97    H    ARG  40           H        ARG  40   0.650   6.490   7.640
   98    HE   ARG  40           HE       ARG  40   2.820   0.650   6.000
   99   1HH1  ARG  40           HH2      ARG  40   2.800   0.250   9.530
  100   2HH1  ARG  40           HH2      ARG  40   3.890  -1.090   9.460
  101   1HH2  ARG  40           HH1      ARG  40   4.300  -1.060   6.040
  102   2HH2  ARG  40           HH1      ARG  40   4.860  -1.660   7.560
  103    H    CYS  41           H        CYS  41   2.050   4.040   4.420
  104    H    LYS  42           H        LYS  42  -1.880   2.580   2.480
  105   1HZ   LYS  42           HZ1      LYS  42  -4.540   0.860   7.960
  106   2HZ   LYS  42           HZ2      LYS  42  -4.910  -0.510   8.740
  107   3HZ   LYS  42           HZ3      LYS  42  -3.690  -0.490   7.620
  108    H    CYS  43           H        CYS  43  -1.310  -1.530   2.080
  109    H    MET  44           H        MET  44  -2.360  -2.380  -2.280
  110    NH1  ARG  45           NH2      ARG  45   0.050 -11.270  -1.310
  111    NH2  ARG  45           NH1      ARG  45  -1.280 -11.890   0.420
  112    H    ARG  45           H        ARG  45  -4.940  -5.770  -1.780
  113    HE   ARG  45           HE       ARG  45  -3.110 -10.850  -0.930
  114   1HH1  ARG  45           HH2      ARG  45   0.130 -10.900  -2.240
  115   2HH1  ARG  45           HH2      ARG  45   0.830 -11.680  -0.870
  116   1HH2  ARG  45           HH1      ARG  45  -2.190 -12.020   0.820
  117   2HH2  ARG  45           HH1      ARG  45  -0.480 -12.290   0.860
  118    NH1  ARG  46           NH2      ARG  46  -6.340  -5.940  -6.280
  119    NH2  ARG  46           NH1      ARG  46  -4.780  -6.820  -7.660
  120    H    ARG  46           H        ARG  46  -5.810  -8.140  -5.270
  121    HE   ARG  46           HE       ARG  46  -6.470  -8.570  -8.120
  122   1HH1  ARG  46           HH2      ARG  46  -7.280  -5.910  -5.940
  123   2HH1  ARG  46           HH2      ARG  46  -5.690  -5.220  -6.050
  124   1HH2  ARG  46           HH1      ARG  46  -4.460  -7.510  -8.320
  125   2HH2  ARG  46           HH1      ARG  46  -4.190  -6.040  -7.440
  126    H    CYS  47           H        CYS  47  -8.610 -10.380  -2.580
   
  Start of MODEL           7
 Raw file had 126 H/Q atoms
  Start of MODEL    7
    1    NH1  ARG   1           NH2      ARG   1 -11.680  -9.480   1.650
    2    NH2  ARG   1           NH1      ARG   1 -10.370 -11.000   2.710
    3   1H    ARG   1           H3       ARG   1 -12.160 -12.080  -4.130
    4   2H    ARG   1           H1       ARG   1 -13.580 -12.040  -3.330
    5   3H    ARG   1           H2       ARG   1 -13.070 -10.720  -4.130
    6    HE   ARG   1           HE       ARG   1 -11.830 -12.690   1.670
    7   1HH1  ARG   1           HH2      ARG   1 -12.470  -9.270   1.090
    8   2HH1  ARG   1           HH2      ARG   1 -11.110  -8.750   2.020
    9   1HH2  ARG   1           HH1      ARG   1 -10.100 -11.950   2.890
   10   2HH2  ARG   1           HH1      ARG   1  -9.830 -10.250   3.090
   11    H    ILE   2           H        ILE   2 -11.540  -8.770  -1.490
   12    H    CYS   3           H        CYS   3  -7.360  -8.290  -1.230
   13    NH1  ARG   4           NH2      ARG   4 -11.840  -1.320  -0.570
   14    NH2  ARG   4           NH1      ARG   4 -11.260  -2.000  -2.650
   15    H    ARG   4           H        ARG   4  -7.590  -5.940   2.590
   16    HE   ARG   4           HE       ARG   4 -10.070  -3.820  -1.470
   17   1HH1  ARG   4           HH2      ARG   4 -11.880  -1.490   0.410
   18   2HH1  ARG   4           HH2      ARG   4 -12.350  -0.560  -0.980
   19   1HH2  ARG   4           HH1      ARG   4 -10.900  -2.700  -3.260
   20   2HH2  ARG   4           HH1      ARG   4 -11.770  -1.230  -3.020
   21    NH1  ARG   5           NH2      ARG   5  -7.840  -6.530   4.700
   22    NH2  ARG   5           NH1      ARG   5  -8.190  -8.770   4.560
   23    H    ARG   5           H        ARG   5  -4.350  -4.130   1.900
   24    HE   ARG   5           HE       ARG   5  -5.770  -8.990   4.910
   25   1HH1  ARG   5           HH2      ARG   5  -7.240  -5.750   4.890
   26   2HH1  ARG   5           HH2      ARG   5  -8.820  -6.390   4.600
   27   1HH2  ARG   5           HH1      ARG   5  -7.850  -9.710   4.570
   28   2HH2  ARG   5           HH1      ARG   5  -9.170  -8.580   4.470
   29    NH1  ARG   6           NH1      ARG   6  -4.470  -2.790   7.040
   30    NH2  ARG   6           NH2      ARG   6  -3.900  -4.870   7.750
   31    H    ARG   6           H        ARG   6  -2.290  -3.660   5.820
   32    HE   ARG   6           HE       ARG   6  -2.100  -3.750   8.990
   33   1HH1  ARG   6           HH1      ARG   6  -4.290  -1.810   7.020
   34   2HH1  ARG   6           HH1      ARG   6  -5.260  -3.180   6.570
   35   1HH2  ARG   6           HH2      ARG   6  -3.280  -5.500   8.220
   36   2HH2  ARG   6           HH2      ARG   6  -4.720  -5.220   7.290
   37    H    SER   7           H        SER   7   0.600  -1.150   3.450
   38    HG   SER   7           HG       SER   7   3.190  -2.500   0.290
   39    H    ALA   8           H        ALA   8   2.950  -4.510   3.450
   40    H    GLY   9           H        GLY   9   6.960  -3.000   4.940
   41    H    PHE  10           H        PHE  10   6.350  -1.170   2.880
   42    H    LYS  11           H        LYS  11   9.100   2.390   3.150
   43   1HZ   LYS  11           HZ1      LYS  11  11.360  -0.500   4.200
   44   2HZ   LYS  11           HZ2      LYS  11  12.850  -0.810   3.640
   45   3HZ   LYS  11           HZ3      LYS  11  12.370  -1.450   5.070
   46    H    GLY  12           H        GLY  12   7.630   4.940   6.180
   47    H    CYS  14           H        CYS  14   3.470   7.890   3.850
   48    H    VAL  15           H        VAL  15   3.510  10.610   2.280
   49    H    SER  16           H        SER  16   3.900  10.770  -0.730
   50    HG   SER  16           HG       SER  16   6.080   9.470  -2.670
   51    H    ASN  17           H        ASN  17   1.870   9.520  -1.800
   52   1HD2  ASN  17           HD2      ASN  17  -1.740  10.900  -1.840
   53   2HD2  ASN  17           HD2      ASN  17  -0.510  11.220  -3.020
   54    H    LYS  18           H        LYS  18   2.810   9.070  -5.080
   55   1HZ   LYS  18           HZ2      LYS  18   8.840   6.960  -8.740
   56   2HZ   LYS  18           HZ3      LYS  18   8.310   5.420  -8.490
   57   3HZ   LYS  18           HZ1      LYS  18   8.650   5.940 -10.000
   58    H    ASN  19           H        ASN  19   5.250   7.640  -4.200
   59   1HD2  ASN  19           HD2      ASN  19   9.310   7.990  -4.690
   60   2HD2  ASN  19           HD2      ASN  19   8.960   6.300  -4.440
   61    H    CYS  20           H        CYS  20   3.870   5.840  -2.560
   62    H    ALA  21           H        ALA  21   2.230   4.380  -4.190
   63    H    GLN  22           H        GLN  22   4.350   3.320  -6.040
   64   1HE2  GLN  22           HE2      GLN  22  10.900   2.660  -5.700
   65   2HE2  GLN  22           HE2      GLN  22  10.150   1.100  -5.850
   66    H    VAL  23           H        VAL  23   5.950   1.800  -3.960
   67    H    CYS  24           H        CYS  24   3.820  -0.140  -3.440
   68    H    MET  25           H        MET  25   3.280  -1.450  -5.900
   69    H    GLN  26           H        GLN  26   6.050  -2.330  -6.180
   70   1HE2  GLN  26           HE2      GLN  26  11.250  -1.690  -2.770
   71   2HE2  GLN  26           HE2      GLN  26  10.700  -3.310  -3.130
   72    H    GLU  27           H        GLU  27   6.030  -4.100  -4.050
   73    H    GLY  28           H        GLY  28   5.300  -6.540  -5.580
   74    CH2  TRP  29           CH2      TRP  29  -2.600  -7.480   0.570
   75    H    TRP  29           H        TRP  29   2.790  -6.340  -5.000
   76    HE1  TRP  29           HE1      TRP  29   0.910  -9.620  -0.370
   77    H    GLY  30           H        GLY  30   1.100  -4.470  -5.280
   78    H    GLY  31           H        GLY  31  -2.460  -3.000  -6.530
   79    H    GLY  32           H        GLY  32  -0.800   0.680  -5.030
   80    H    ASN  33           H        ASN  33  -2.640   2.190  -1.240
   81   1HD2  ASN  33           HD2      ASN  33  -5.390   7.350  -0.960
   82   2HD2  ASN  33           HD2      ASN  33  -5.040   6.000   0.070
   83    H    CYS  34           H        CYS  34  -2.300   6.630  -0.960
   84    H    ASP  35           H        ASP  35  -1.850   5.810   3.590
   85    H    GLY  36           H        GLY  36  -5.760   7.090   5.480
   86    H    LEU  38           H        LEU  38  -2.420   9.750   6.190
   87    NH1  ARG  39           NH2      ARG  39   5.490   9.770  11.440
   88    NH2  ARG  39           NH1      ARG  39   7.070   8.930  10.050
   89    H    ARG  39           H        ARG  39   0.190   8.970   7.000
   90    HE   ARG  39           HE       ARG  39   5.450   9.460   8.250
   91   1HH1  ARG  39           HH2      ARG  39   4.550  10.060  11.590
   92   2HH1  ARG  39           HH2      ARG  39   6.100   9.600  12.210
   93   1HH2  ARG  39           HH1      ARG  39   7.310   8.530   9.170
   94   2HH2  ARG  39           HH1      ARG  39   7.650   8.800  10.850
   95    NH1  ARG  40           NH2      ARG  40   2.260  -0.110   6.110
   96    NH2  ARG  40           NH1      ARG  40   3.830   1.280   5.320
   97    H    ARG  40           H        ARG  40   0.310   6.500   7.000
   98    HE   ARG  40           HE       ARG  40   3.500   2.350   7.570
   99   1HH1  ARG  40           HH2      ARG  40   1.630  -0.390   6.830
  100   2HH1  ARG  40           HH2      ARG  40   2.450  -0.700   5.330
  101   1HH2  ARG  40           HH1      ARG  40   4.510   2.000   5.460
  102   2HH2  ARG  40           HH1      ARG  40   3.930   0.650   4.550
  103    H    CYS  41           H        CYS  41   1.690   2.800   4.730
  104    H    LYS  42           H        LYS  42  -1.670   2.510   1.750
  105   1HZ   LYS  42           HZ1      LYS  42  -5.870   0.280   6.650
  106   2HZ   LYS  42           HZ2      LYS  42  -6.650  -1.140   6.760
  107   3HZ   LYS  42           HZ3      LYS  42  -5.220  -1.060   5.970
  108    H    CYS  43           H        CYS  43  -2.580  -1.730   1.520
  109    H    MET  44           H        MET  44  -3.680  -2.360  -2.740
  110    NH1  ARG  45           NH2      ARG  45   0.570 -11.070  -2.720
  111    NH2  ARG  45           NH1      ARG  45  -0.500 -12.240  -1.080
  112    H    ARG  45           H        ARG  45  -5.290  -6.360  -2.350
  113    HE   ARG  45           HE       ARG  45  -2.570 -11.260  -2.060
  114   1HH1  ARG  45           HH2      ARG  45   0.540 -10.500  -3.540
  115   2HH1  ARG  45           HH2      ARG  45   1.440 -11.450  -2.410
  116   1HH2  ARG  45           HH1      ARG  45  -1.320 -12.470  -0.570
  117   2HH2  ARG  45           HH1      ARG  45   0.380 -12.640  -0.840
  118    NH1  ARG  46           NH2      ARG  46 -10.730 -13.420  -5.070
  119    NH2  ARG  46           NH1      ARG  46 -11.740 -14.080  -7.000
  120    H    ARG  46           H        ARG  46  -5.280  -9.210  -5.640
  121    HE   ARG  46           HE       ARG  46 -10.330 -12.390  -8.090
  122   1HH1  ARG  46           HH2      ARG  46 -10.140 -12.790  -4.580
  123   2HH1  ARG  46           HH2      ARG  46 -11.210 -14.150  -4.580
  124   1HH2  ARG  46           HH1      ARG  46 -11.890 -13.990  -7.990
  125   2HH2  ARG  46           HH1      ARG  46 -12.250 -14.760  -6.480
  126    H    CYS  47           H        CYS  47  -8.030 -11.430  -2.880
   
  Start of MODEL           8
 Raw file had 126 H/Q atoms
  Start of MODEL    8
    1    NH1  ARG   1           NH2      ARG   1 -10.160  -9.160   3.240
    2    NH2  ARG   1           NH1      ARG   1 -10.710  -6.990   3.600
    3   1H    ARG   1           H1       ARG   1 -12.860  -9.630  -4.760
    4   2H    ARG   1           H2       ARG   1 -12.420 -10.850  -3.770
    5   3H    ARG   1           H3       ARG   1 -13.940 -10.230  -3.680
    6    HE   ARG   1           HE       ARG   1 -11.870  -7.190   1.390
    7   1HH1  ARG   1           HH2      ARG   1 -10.120  -9.950   2.620
    8   2HH1  ARG   1           HH2      ARG   1  -9.670  -9.170   4.110
    9   1HH2  ARG   1           HH1      ARG   1 -11.160  -6.140   3.330
   10   2HH2  ARG   1           HH1      ARG   1 -10.170  -7.040   4.430
   11    H    ILE   2           H        ILE   2 -11.640  -6.720  -2.140
   12    H    CYS   3           H        CYS   3  -7.600  -7.720  -1.650
   13    NH1  ARG   4           NH2      ARG   4 -10.800  -2.530  -0.980
   14    NH2  ARG   4           NH1      ARG   4  -9.990  -0.830  -2.250
   15    H    ARG   4           H        ARG   4  -7.350  -5.540   2.270
   16    HE   ARG   4           HE       ARG   4  -8.090  -0.850  -0.650
   17   1HH1  ARG   4           HH2      ARG   4 -10.740  -3.080  -0.150
   18   2HH1  ARG   4           HH2      ARG   4 -11.600  -2.580  -1.570
   19   1HH2  ARG   4           HH1      ARG   4  -9.280  -0.160  -2.480
   20   2HH2  ARG   4           HH1      ARG   4 -10.830  -0.870  -2.790
   21    NH1  ARG   5           NH2      ARG   5   0.390  -8.750   7.120
   22    NH2  ARG   5           NH1      ARG   5   2.010  -7.580   6.040
   23    H    ARG   5           H        ARG   5  -3.390  -4.210   1.880
   24    HE   ARG   5           HE       ARG   5   0.160  -6.670   4.680
   25   1HH1  ARG   5           HH2      ARG   5  -0.580  -8.980   7.230
   26   2HH1  ARG   5           HH2      ARG   5   1.090  -9.190   7.670
   27   1HH2  ARG   5           HH1      ARG   5   2.300  -6.860   5.410
   28   2HH2  ARG   5           HH1      ARG   5   2.680  -8.060   6.600
   29    NH1  ARG   6           NH1      ARG   6  -3.630  -5.450   8.350
   30    NH2  ARG   6           NH2      ARG   6  -2.670  -7.100   9.580
   31    H    ARG   6           H        ARG   6  -1.470  -4.200   5.900
   32    HE   ARG   6           HE       ARG   6  -0.680  -5.590   9.640
   33   1HH1  ARG   6           HH1      ARG   6  -3.560  -4.580   7.860
   34   2HH1  ARG   6           HH1      ARG   6  -4.480  -5.970   8.320
   35   1HH2  ARG   6           HH2      ARG   6  -1.890  -7.490  10.070
   36   2HH2  ARG   6           HH2      ARG   6  -3.520  -7.610   9.510
   37    H    SER   7           H        SER   7   1.520  -1.250   4.200
   38    HG   SER   7           HG       SER   7   4.510  -1.840   1.090
   39    H    ALA   8           H        ALA   8   4.120  -4.600   3.540
   40    H    GLY   9           H        GLY   9   7.940  -3.000   5.120
   41    H    PHE  10           H        PHE  10   7.130  -1.080   3.580
   42    H    LYS  11           H        LYS  11   9.370   2.350   1.890
   43   1HZ   LYS  11           HZ2      LYS  11  14.770   1.430   4.240
   44   2HZ   LYS  11           HZ3      LYS  11  15.560   2.880   4.240
   45   3HZ   LYS  11           HZ1      LYS  11  15.280   2.080   5.650
   46    H    GLY  12           H        GLY  12   9.590   5.070   5.090
   47    H    CYS  14           H        CYS  14   3.530   7.500   4.410
   48    H    VAL  15           H        VAL  15   3.830   9.460   0.980
   49    H    SER  16           H        SER  16   2.730   9.440  -1.020
   50    HG   SER  16           HG       SER  16   1.610  10.950  -5.430
   51    H    ASN  17           H        ASN  17  -0.880   8.930  -3.130
   52   1HD2  ASN  17           HD2      ASN  17  -4.580   6.460  -2.110
   53   2HD2  ASN  17           HD2      ASN  17  -3.770   5.360  -3.170
   54    H    LYS  18           H        LYS  18   0.910   8.050  -5.400
   55   1HZ   LYS  18           HZ1      LYS  18   3.290  10.340 -10.990
   56   2HZ   LYS  18           HZ2      LYS  18   3.100   9.120 -12.050
   57   3HZ   LYS  18           HZ3      LYS  18   1.840  10.120 -11.710
   58    H    ASN  19           H        ASN  19   3.370   7.490  -4.340
   59   1HD2  ASN  19           HD2      ASN  19   6.140   6.870   0.070
   60   2HD2  ASN  19           HD2      ASN  19   7.050   6.570  -1.380
   61    H    CYS  20           H        CYS  20   3.060   5.630  -2.450
   62    H    ALA  21           H        ALA  21   1.940   3.730  -4.230
   63    H    GLN  22           H        GLN  22   4.330   2.790  -5.830
   64   1HE2  GLN  22           HE2      GLN  22  10.940   2.590  -6.370
   65   2HE2  GLN  22           HE2      GLN  22  10.210   1.110  -5.810
   66    H    VAL  23           H        VAL  23   5.810   1.310  -3.630
   67    H    CYS  24           H        CYS  24   3.820  -0.560  -2.890
   68    H    MET  25           H        MET  25   3.430  -1.970  -5.750
   69    H    GLN  26           H        GLN  26   6.160  -2.850  -5.820
   70   1HE2  GLN  26           HE2      GLN  26  10.910  -1.370  -2.480
   71   2HE2  GLN  26           HE2      GLN  26  10.360  -3.000  -2.740
   72    H    GLU  27           H        GLU  27   5.780  -4.850  -3.880
   73    H    GLY  28           H        GLY  28   4.780  -6.710  -5.150
   74    CH2  TRP  29           CH2      TRP  29  -2.660  -8.070   0.400
   75    H    TRP  29           H        TRP  29   2.600  -6.160  -4.670
   76    HE1  TRP  29           HE1      TRP  29   1.280  -9.230  -0.570
   77    H    GLY  30           H        GLY  30  -1.750  -5.850  -5.740
   78    H    GLY  31           H        GLY  31  -2.360  -2.960  -5.720
   79    H    GLY  32           H        GLY  32  -1.220   1.230  -5.010
   80    H    ASN  33           H        ASN  33  -1.770   1.810  -0.690
   81   1HD2  ASN  33           HD2      ASN  33  -6.560   5.180   0.120
   82   2HD2  ASN  33           HD2      ASN  33  -5.510   4.180   1.090
   83    H    CYS  34           H        CYS  34  -2.840   6.040  -0.290
   84    H    ASP  35           H        ASP  35  -2.170   5.320   4.060
   85    H    GLY  36           H        GLY  36  -5.880   5.990   6.540
   86    H    LEU  38           H        LEU  38  -3.260   9.030   6.520
   87    NH1  ARG  39           NH2      ARG  39   2.320  13.650   6.290
   88    NH2  ARG  39           NH1      ARG  39   1.650  12.790   4.320
   89    H    ARG  39           H        ARG  39   0.050   9.570   6.750
   90    HE   ARG  39           HE       ARG  39   2.320  10.600   5.430
   91   1HH1  ARG  39           HH2      ARG  39   2.710  13.500   7.200
   92   2HH1  ARG  39           HH2      ARG  39   2.170  14.570   5.940
   93   1HH2  ARG  39           HH1      ARG  39   1.490  12.030   3.680
   94   2HH2  ARG  39           HH1      ARG  39   1.510  13.730   4.010
   95    NH1  ARG  40           NH2      ARG  40  -1.840   0.890  11.180
   96    NH2  ARG  40           NH1      ARG  40  -1.260  -1.170  10.450
   97    H    ARG  40           H        ARG  40  -0.290   6.410   6.650
   98    HE   ARG  40           HE       ARG  40  -1.190  -0.100   8.190
   99   1HH1  ARG  40           HH2      ARG  40  -2.160   1.820  10.970
  100   2HH1  ARG  40           HH2      ARG  40  -1.840   0.550  12.110
  101   1HH2  ARG  40           HH1      ARG  40  -1.020  -1.820   9.740
  102   2HH2  ARG  40           HH1      ARG  40  -1.340  -1.480  11.400
  103    H    CYS  41           H        CYS  41   2.120   3.280   4.860
  104    H    LYS  42           H        LYS  42  -1.340   2.160   2.550
  105   1HZ   LYS  42           HZ3      LYS  42  -3.340  -0.400   8.170
  106   2HZ   LYS  42           HZ1      LYS  42  -4.950  -0.550   8.140
  107   3HZ   LYS  42           HZ2      LYS  42  -4.030  -1.800   8.640
  108    H    CYS  43           H        CYS  43  -1.120  -2.120   1.780
  109    H    MET  44           H        MET  44  -2.360  -2.690  -2.590
  110    NH1  ARG  45           NH2      ARG  45  -0.100 -11.100  -2.950
  111    NH2  ARG  45           NH1      ARG  45  -1.460 -12.280  -1.570
  112    H    ARG  45           H        ARG  45  -5.260  -5.820  -2.740
  113    HE   ARG  45           HE       ARG  45  -3.270 -10.790  -2.450
  114   1HH1  ARG  45           HH2      ARG  45   0.050 -10.370  -3.620
  115   2HH1  ARG  45           HH2      ARG  45   0.670 -11.670  -2.650
  116   1HH2  ARG  45           HH1      ARG  45  -2.350 -12.450  -1.150
  117   2HH2  ARG  45           HH1      ARG  45  -0.660 -12.810  -1.310
  118    NH1  ARG  46           NH2      ARG  46 -11.910  -8.410  -6.860
  119    NH2  ARG  46           NH1      ARG  46 -13.080  -9.860  -8.150
  120    H    ARG  46           H        ARG  46  -5.820  -7.860  -6.550
  121    HE   ARG  46           HE       ARG  46 -10.810 -10.590  -8.950
  122   1HH1  ARG  46           HH2      ARG  46 -11.030  -8.060  -6.530
  123   2HH1  ARG  46           HH2      ARG  46 -12.770  -8.060  -6.490
  124   1HH2  ARG  46           HH1      ARG  46 -13.150 -10.490  -8.920
  125   2HH2  ARG  46           HH1      ARG  46 -13.900  -9.530  -7.700
  126    H    CYS  47           H        CYS  47  -9.030  -9.990  -4.180
   
   
  No H/Q in entry =         126