*HEADER    TOXIN                                   16-APR-02   1J5J              
*TITLE     SOLUTION STRUCTURE OF HERG-SPECIFIC SCORPION TOXIN BEKM-1             
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: BEKM-1 TOXIN;                                              
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: BUTHUS EUPEUS;                                  
*SOURCE   3 ORGANISM_COMMON: LESSER ASIAN SCORPION;                              
*SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   5 EXPRESSION_SYSTEM_COMMON: BACTERIA;                                  
*SOURCE   6 EXPRESSION_SYSTEM_STRAIN: HB101;                                     
*SOURCE   7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
*SOURCE   8 EXPRESSION_SYSTEM_PLASMID: PEZZ18                                    
*KEYWDS    ALPHA-BETA MOTIF, CYSTEINE-KNOT MOTIF                                 
*EXPDTA    NMR                                                                   
*AUTHOR    Y.V.KOROLOKOVA, E.V.BOCHAROV, K.ANGELO, I.V.MASLENNIKOV,              
*AUTHOR   2 O.V.GRINENKO, A.V.LIPKIN, E.D.NOSIREVA, K.A.PLUZHNIKOV, S.-          
*AUTHOR   3 P.OLESEN, A.S.ARSENIEV, E.V.GRISHIN                                  
*REVDAT   1   20-NOV-02 1J5J    0                                                


# NMR CONSTRAINTS FOR BeKm STRUCTURE CALCULATION
# DISTANCE CONSTRAINTS (A)
# NOE
# 326 upper NOE constraints:
# 102 intra, 104 short, 56 medium, 64 long
  1 ARG  HA      2 PRO  HD2     3.08                
  1 ARG  HA      2 PRO  HD3     2.62                
  1 ARG  QB      2 PRO  HD2     4.14                
  1 ARG  QB      2 PRO  HD3     5.01                
  2 PRO  HA      3 THR  HN      2.59                
  2 PRO  HA     34 ASP  HA      2.80                
  2 PRO  HA     35 CYS  HN      4.07                
  2 PRO  HB2     3 THR  HN      3.48                
  2 PRO  HB2     3 THR  QG2     6.53                
  2 PRO  HB3     3 THR  HN      3.76                
  3 THR  HN      3 THR  QG2     4.48                
  3 THR  HN      4 ASP  HN      4.17                
  3 THR  HN     34 ASP  HA      3.55                
  3 THR  HA      4 ASP  HN      3.21                
  3 THR  HB      4 ASP  HN      2.46                
  3 THR  HB      5 ILE  HN      3.05                
  3 THR  HB      5 ILE  QG1     5.85                
  3 THR  HB      5 ILE  QD1     6.43                
  3 THR  HB     21 PHE  HZ      5.47                
  3 THR  QG2     4 ASP  HN      5.60                
  3 THR  QG2     5 ILE  HN      6.53                
  3 THR  QG2    21 PHE  QD      8.65                
  3 THR  QG2    21 PHE  HZ      5.91                
  3 THR  QG2    34 ASP  HA      5.72                
  3 THR  QG2    35 CYS  HN      5.26                
  3 THR  QG2    35 CYS  HB2     5.60                
  4 ASP  HN      4 ASP  HB2     3.76                
  4 ASP  HN      4 ASP  HB3     3.21                
  4 ASP  HN      5 ILE  HN      3.08                
  4 ASP  HN      5 ILE  QD1     6.53                
  5 ILE  HN      5 ILE  HB      2.68                
  5 ILE  HN      5 ILE  HG12    3.61                
  5 ILE  HN      5 ILE  HG13    3.61                
  5 ILE  HN      5 ILE  QG1     3.33                
  5 ILE  HN      5 ILE  QD1     6.53                
  5 ILE  HN     32 PHE  QD      6.82                
  5 ILE  HN     33 CYS  HN      4.04                
  5 ILE  HN     33 CYS  HB2     5.50                
  5 ILE  HA      5 ILE  HG12    4.11                
  5 ILE  HA      5 ILE  HG13    4.11                
  5 ILE  HA      5 ILE  QG1     3.71                
  5 ILE  HA      6 LYS  HN      2.40                
  5 ILE  HB     33 CYS  HN      4.04                
  5 ILE  HB     33 CYS  HB2     2.93                
  5 ILE  HB     33 CYS  HB3     4.91                
  5 ILE  QG2     6 LYS  HN      4.30                
  5 ILE  QG2     7 CYS  HA      6.53                
  5 ILE  QG2    33 CYS  HN      6.53                
  5 ILE  QG2    33 CYS  HB2     4.67                
  5 ILE  QG1     6 LYS  HN      5.14                
  5 ILE  QG1    16 VAL  QG1     6.45                
  5 ILE  QD1    16 VAL  QG1     6.56                
  5 ILE  QD1    21 PHE  HZ      5.72                
  6 LYS  HN      6 LYS  QB      3.71                
  6 LYS  HA      7 CYS  HN      2.40                
  6 LYS  HA     32 PHE  HA      2.71                
  6 LYS  HA     32 PHE  QD      6.54                
  6 LYS  HA     33 CYS  HN      4.01                
  6 LYS  QB      7 CYS  HN      4.21                
  7 CYS  HN      7 CYS  HB2     4.14                
  7 CYS  HN      7 CYS  HB3     3.83                
  7 CYS  HN     31 GLY  HA1     3.95                
  7 CYS  HN     31 GLY  HA2     4.57                
  7 CYS  HN     32 PHE  HA      3.21                
  7 CYS  HA      7 CYS  HB2     2.59                
  7 CYS  HA      7 CYS  HB3     2.62                
  7 CYS  HA      8 SER  HN      2.59                
  7 CYS  HA      9 GLU  HN      3.73                
  7 CYS  HA     12 GLN  HE22    5.50                
  7 CYS  HB2     8 SER  HN      3.27                
  7 CYS  HB2     9 GLU  HN      3.17                
  7 CYS  HB3     8 SER  HN      4.29                
  8 SER  HN      8 SER  HB2     4.14                
  8 SER  HN      8 SER  HB3     3.79                
  8 SER  HN      9 GLU  HN      2.49                
  8 SER  HN     12 GLN  HE22    5.28                
  8 SER  HA      8 SER  HB2     2.83                
  8 SER  HA      8 SER  HB3     2.86                
  9 GLU  HN      9 GLU  HB2     3.36                
  9 GLU  HN      9 GLU  QG      6.19                
  9 GLU  HN     12 GLN  HB2     5.44                
  9 GLU  HA      9 GLU  HB3     2.83                
  9 GLU  HA     10 SER  HN      2.62                
  9 GLU  HB2    10 SER  HN      4.07                
  9 GLU  HB2    11 TYR  QD      6.52                
  9 GLU  HB2    11 TYR  QE      6.64                
  9 GLU  HB3    10 SER  HN      3.52                
  9 GLU  HB3    11 TYR  HN      3.58                
  9 GLU  HB3    11 TYR  QD      6.46                
  9 GLU  HB3    11 TYR  QE      6.92                
 10 SER  HN     10 SER  HB2     2.99                
 10 SER  HN     10 SER  HB3     3.70                
 10 SER  HN     11 TYR  HN      3.55                
 10 SER  HN     28 CYS  HB2     5.50                
 10 SER  HN     28 CYS  HB3     5.44                
 10 SER  HA     13 CYS  HN      4.14                
 10 SER  HA     13 CYS  HB2     4.38                
 10 SER  HA     27 ARG  HA      3.92                
 10 SER  HA     28 CYS  HN      2.93                
 10 SER  HA     28 CYS  HB2     2.62                
 10 SER  HA     28 CYS  HB3     3.64                
 10 SER  HB2    28 CYS  HN      5.50                
 10 SER  HB3    11 TYR  HN      4.29                
 10 SER  HB3    27 ARG  HA      3.14                
 10 SER  HB3    28 CYS  HN      4.35                
 11 TYR  HN     11 TYR  HB2     3.39                
 11 TYR  HN     11 TYR  HB3     2.83                
 11 TYR  HN     12 GLN  HN      3.33                
 11 TYR  HA     11 TYR  HB2     2.59                
 11 TYR  HA     11 TYR  HB3     2.71                
 11 TYR  HA     13 CYS  HN      4.42                
 11 TYR  HA     14 PHE  HN      4.76                
 11 TYR  HA     14 PHE  HB2     4.51                
 11 TYR  HB3    14 PHE  QD      6.85                
 12 GLN  HN     12 GLN  HB2     2.86                
 12 GLN  HN     12 GLN  HB3     3.79                
 12 GLN  HN     12 GLN  HG2     4.23                
 12 GLN  HN     12 GLN  HG3     3.39                
 12 GLN  HN     13 CYS  HN      2.96                
 12 GLN  HA     12 GLN  HB3     3.05                
 12 GLN  HA     12 GLN  HG2     3.86                
 12 GLN  HA     12 GLN  HG3     3.76                
 12 GLN  HA     15 PRO  QG      6.38                
 12 GLN  HB2    13 CYS  HN      4.42                
 13 CYS  HN     13 CYS  HB2     2.83                
 13 CYS  HN     13 CYS  HB3     3.61                
 13 CYS  HN     14 PHE  HN      2.86                
 13 CYS  HA     16 VAL  HN      4.29                
 13 CYS  HA     16 VAL  HB      3.76                
 13 CYS  HA     16 VAL  QG1     5.63                
 13 CYS  HA     16 VAL  QG2     5.91                
 13 CYS  HA     17 CYS  HN      4.38                
 13 CYS  HB2    14 PHE  HN      3.67                
 13 CYS  HB2    26 GLY  HA2     4.29                
 13 CYS  HB3    14 PHE  HN      4.63                
 13 CYS  HB3    16 VAL  QG1     4.64                
 13 CYS  HB3    26 GLY  HA2     3.92                
 13 CYS  HB3    27 ARG  HN      5.50                
 13 CYS  HB3    28 CYS  HA      5.50                
 14 PHE  HN     14 PHE  HB2     3.24                
 14 PHE  HN     14 PHE  HB3     2.90                
 14 PHE  HN     15 PRO  QG      6.38                
 14 PHE  HN     15 PRO  QD      4.98                
 14 PHE  HA     14 PHE  HB2     2.83                
 14 PHE  HA     14 PHE  HB3     2.99                
 14 PHE  HA     17 CYS  HN      4.42                
 14 PHE  HA     17 CYS  HB2     3.92                
 14 PHE  HA     18 LYS  HN      5.07                
 14 PHE  HA     26 GLY  HN      4.82                
 14 PHE  HB2    15 PRO  QD      4.52                
 14 PHE  HB3    15 PRO  QD      4.21                
 15 PRO  HA     18 LYS  HN      3.86                
 15 PRO  HA     18 LYS  QB      4.83                
 15 PRO  HB2    16 VAL  HN      3.39                
 15 PRO  HB2    16 VAL  HA      4.63                
 15 PRO  QG     16 VAL  HN      5.45                
 15 PRO  QD     16 VAL  HN      5.11                
 16 VAL  HN     16 VAL  HB      2.96                
 16 VAL  HN     16 VAL  QG2     4.76                
 16 VAL  HN     17 CYS  HN      2.90                
 16 VAL  HA     17 CYS  HN      3.58                
 16 VAL  HA     20 ARG  HN      4.20                
 16 VAL  HB     17 CYS  HN      3.21                
 16 VAL  QG1    17 CYS  HN      5.26                
 16 VAL  QG1    17 CYS  HA      5.94                
 16 VAL  QG1    17 CYS  HB2     6.53                
 16 VAL  QG1    21 PHE  QE      6.98                
 17 CYS  HN     17 CYS  HB2     2.65                
 17 CYS  HN     17 CYS  HB3     3.52                
 17 CYS  HN     18 LYS  HN      2.93                
 17 CYS  HA     17 CYS  HB3     2.90                
 17 CYS  HA     20 ARG  HN      4.26                
 17 CYS  HA     21 PHE  HN      3.76                
 17 CYS  HA     21 PHE  HB2     3.45                
 17 CYS  HA     21 PHE  QD      5.48                
 17 CYS  HB2    18 LYS  HN      3.08                
 17 CYS  HB2    23 LYS  HB2     4.23                
 17 CYS  HB3    18 LYS  HN      4.11                
 17 CYS  HB3    25 ASN  HN      5.50                
 18 LYS  HN     18 LYS  QB      3.68                
 18 LYS  HN     19 SER  HN      2.96                
 18 LYS  HA     22 GLY  HN      3.58                
 18 LYS  HA     23 LYS  HN      2.80                
 18 LYS  QB     19 SER  HN      3.99                
 18 LYS  QB     24 THR  HA      6.38                
 19 SER  HN     19 SER  HA      2.90                
 19 SER  HN     20 ARG  HN      2.96                
 20 ARG  HN     20 ARG  HB2     3.58                
 20 ARG  HN     20 ARG  HB3     2.86                
 20 ARG  HN     20 ARG  HG2     5.28                
 20 ARG  HN     20 ARG  HG3     5.28                
 20 ARG  HN     20 ARG  QG      4.76                
 20 ARG  HN     21 PHE  HN      2.83                
 20 ARG  HN     22 GLY  HN      4.29                
 20 ARG  HA     20 ARG  HB2     3.05                
 20 ARG  HA     20 ARG  QD      6.38                
 20 ARG  HB2    20 ARG  QG      2.60                
 20 ARG  HB2    20 ARG  HE      5.16                
 20 ARG  HB2    21 PHE  HN      4.11                
 20 ARG  HB2    21 PHE  QD      6.63                
 20 ARG  HB2    21 PHE  QE      6.47                
 20 ARG  HB3    20 ARG  HE      5.50                
 20 ARG  HB3    21 PHE  HN      3.48                
 20 ARG  HB3    21 PHE  QD      6.88                
 21 PHE  HN     21 PHE  HB2     2.93                
 21 PHE  HN     21 PHE  HB3     3.52                
 21 PHE  HN     22 GLY  HN      2.65                
 21 PHE  HN     22 GLY  QA      5.73                
 21 PHE  HA     21 PHE  HB3     2.83                
 21 PHE  HB2    22 GLY  HN      4.32                
 21 PHE  HB2    23 LYS  HN      3.83                
 21 PHE  HB2    23 LYS  QG      5.42                
 21 PHE  HB3    23 LYS  HN      4.69                
 21 PHE  HB3    23 LYS  QG      5.11                
 22 GLY  HN     23 LYS  HN      3.05                
 22 GLY  QA     23 LYS  HN      4.11
 23 LYS  HN     23 LYS  HB2     2.74                
 23 LYS  HN     23 LYS  HB3     3.48                
 23 LYS  HN     23 LYS  HG2     5.25                
 23 LYS  HN     23 LYS  HG3     5.25                
 23 LYS  HN     23 LYS  QG      4.44                
 23 LYS  HA     23 LYS  QD      5.82                
 23 LYS  HA     24 THR  HN      2.74                
 23 LYS  HB2    23 LYS  QD      3.37                
 23 LYS  HB2    24 THR  HN      4.23                
 23 LYS  HB2    35 CYS  HB2     4.97                
 23 LYS  HB2    35 CYS  HB3     2.65                
 23 LYS  HB3    24 THR  HN      3.17                
 23 LYS  HB3    25 ASN  HN      3.21                
 23 LYS  HB3    35 CYS  HB3     3.61                
 23 LYS  HB3    36 PHE  HN      4.04                
 23 LYS  HG2    36 PHE  HN      5.50                
 23 LYS  HG3    36 PHE  HN      5.50                
 23 LYS  QG     24 THR  HN      6.38                
 23 LYS  QG     35 CYS  HB3     4.40                
 23 LYS  QD     24 THR  HN      6.38                
 24 THR  HN     24 THR  HB      3.55                
 24 THR  HN     24 THR  QG2     3.99                
 24 THR  HN     25 ASN  HN      2.80                
 24 THR  HA     24 THR  HB      2.90                
 24 THR  HA     25 ASN  HN      3.65                
 24 THR  HB     25 ASN  HN      4.11                
 24 THR  QG2    25 ASN  HN      6.37                
 25 ASN  HN     25 ASN  HB2     3.55                
 25 ASN  HN     25 ASN  HB3     3.08                
 25 ASN  HN     25 ASN  HD21    5.38                
 25 ASN  HN     36 PHE  HN      3.61                
 25 ASN  HA     25 ASN  HB2     2.93                
 25 ASN  HA     26 GLY  HN      2.86                
 25 ASN  HB3    26 GLY  HN      3.58                
 25 ASN  HB3    36 PHE  HN      4.91                
 25 ASN  HB3    36 PHE  QD      6.63                
 26 GLY  HN     27 ARG  HN      4.35                
 26 GLY  HA1    27 ARG  HN      2.59                
 26 GLY  HA1    35 CYS  HA      2.90                
 26 GLY  HA1    36 PHE  HN      3.76                
 26 GLY  HA2    27 ARG  HN      2.96                
 26 GLY  HA2    35 CYS  HA      3.48                
 27 ARG  HN     33 CYS  HA      4.72                
 27 ARG  HN     34 ASP  HN      3.05                
 27 ARG  HN     34 ASP  HB2     5.50                
 27 ARG  HN     34 ASP  HB3     4.85                
 27 ARG  HN     35 CYS  HA      4.35                
 27 ARG  HN     36 PHE  QE      7.62                
 27 ARG  HA     27 ARG  QD      6.38                
 27 ARG  HA     28 CYS  HN      2.52                
 27 ARG  QB     29 VAL  QG2     6.26                
 27 ARG  QB     36 PHE  QE      7.88                
 28 CYS  HN     28 CYS  HB2     3.05                
 28 CYS  HN     28 CYS  HB3     2.90                
 28 CYS  HN     29 VAL  QG2     6.53                
 28 CYS  HA     28 CYS  HB2     2.96                
 28 CYS  HA     29 VAL  HN      2.43                
 28 CYS  HA     29 VAL  QG2     6.53                
 28 CYS  HA     34 ASP  HN      3.70                
 29 VAL  HN     29 VAL  HB      3.02                
 29 VAL  HN     29 VAL  QG2     4.88                
 29 VAL  HN     32 PHE  HN      3.30                
 29 VAL  HN     33 CYS  HA      3.61                
 29 VAL  HA     30 ASN  HN      2.40                
 29 VAL  HA     31 GLY  HN      5.00                
 29 VAL  HB     34 ASP  HB2     4.42                
 29 VAL  QG1    30 ASN  HN      4.88                
 29 VAL  QG1    30 ASN  HB2     4.82                
 29 VAL  QG1    30 ASN  HD21    6.53                
 29 VAL  QG1    30 ASN  HD22    6.53                
 29 VAL  QG1    34 ASP  HB2     6.12                
 29 VAL  QG2    30 ASN  HN      6.53                
 29 VAL  QG2    34 ASP  HN      6.34                
 29 VAL  QG2    34 ASP  HB2     4.61                
 29 VAL  QG2    34 ASP  HB3     4.11                
 30 ASN  HN     30 ASN  HA      2.46                
 30 ASN  HN     31 GLY  HN      3.17                
 30 ASN  HA     30 ASN  HB3     2.96                
 30 ASN  HA     31 GLY  HN      2.99                
 31 GLY  HN     31 GLY  HA1     2.59                
 31 GLY  HN     31 GLY  HA2     2.86                
 31 GLY  HN     32 PHE  HN      2.96                
 31 GLY  HA1    32 PHE  HN      3.33                
 31 GLY  HA2    32 PHE  HN      3.45                
 32 PHE  HN     32 PHE  HB2     2.93                
 32 PHE  HN     32 PHE  HB3     3.76                
 32 PHE  HN     33 CYS  HN      4.45                
 32 PHE  HA     32 PHE  HB3     2.83                
 32 PHE  HA     33 CYS  HN      2.49                
 32 PHE  HB2    33 CYS  HN      4.11                
 32 PHE  HB3    33 CYS  HN      3.05                
 33 CYS  HN     33 CYS  HB2     2.68                
 33 CYS  HN     33 CYS  HB3     3.48                
 33 CYS  HA     33 CYS  HB3     2.86                
 33 CYS  HA     34 ASP  HN      2.40                
 33 CYS  HB2    34 ASP  HN      4.69                
 34 ASP  HN     34 ASP  HB2     3.03                
 34 ASP  HN     34 ASP  HB3     2.96                
 34 ASP  HA     34 ASP  HB2     3.02                
 34 ASP  HA     35 CYS  HN      2.43                
 35 CYS  HN     35 CYS  HB2     2.90                
 35 CYS  HN     35 CYS  HB3     3.64                
 35 CYS  HA     35 CYS  HB3     2.74                
 35 CYS  HA     36 PHE  HN      2.52                
 35 CYS  HB2    36 PHE  HN      4.38                
 35 CYS  HB3    36 PHE  HN      3.36                
 36 PHE  HN     36 PHE  HB2     4.07                
 36 PHE  HN     36 PHE  HB3     3.73                
 36 PHE  HA     36 PHE  HB2     2.74                
 36 PHE  HA     36 PHE  HB3     2.59                
# 67 lower NOE constraints
# 4 intra, 24 short, 13 medium, 26 long
  2 PRO  HA     34 ASP  HB2     3.00
  2 PRO  HB2    32 PHE  HB2     3.00
  2 PRO  HB3    32 PHE  HB2     3.00
  3 THR  HN     32 PHE  HB3     3.00
  3 THR  HG21   21 PHE  HE2     3.00
  3 THR  HG22   21 PHE  HE1     3.00
  3 THR  HG22   21 PHE  HE2     3.00
  3 THR  HG23   21 PHE  HE1     3.00
  3 THR  HG23   21 PHE  HE2     3.00
  4 ASP  HN      5 ILE  HG13    3.00
  5 ILE  HD11   20 ARG  HE      3.00
  5 ILE  HD12   20 ARG  HE      3.00
  5 ILE  HD13   20 ARG  HE      3.00
  6 LYS  HB2    32 PHE  HE1     3.00
  6 LYS  HB2    32 PHE  HE2     3.00
  6 LYS  HD2     7 CYS  HN      3.00
  6 LYS  HD2     7 CYS  HA      3.00
  6 LYS  HD3     7 CYS  HN      3.00
  6 LYS  HD3     7 CYS  HA      3.00
  9 GLU  HN     11 TYR  HE1     3.00
  9 GLU  HN     11 TYR  HE2     3.00
  9 GLU  HB3    11 TYR  HB3     3.00
 12 GLN  HA     15 PRO  HG2     3.00 
 13 CYS  HB3    33 CYS  HA      3.00
 16 VAL  HG11   33 CYS  HB2     3.00
 16 VAL  HG11   33 CYS  HB3     3.00
 16 VAL  HG12   33 CYS  HB2     3.00
 16 VAL  HG12   33 CYS  HB3     3.00
 16 VAL  HG13   33 CYS  HB2     3.00
 16 VAL  HG13   33 CYS  HB3     3.00
 20 ARG  HN     22 GLY  HN      3.00 
 20 ARG  HG2    21 PHE  HD1     3.00
 20 ARG  HG2    21 PHE  HE1     3.00
 20 ARG  HG2    21 PHE  HE2     3.00
 20 ARG  HG2    21 PHE  HD2     3.00
 20 ARG  HG3    21 PHE  HD1     3.00
 20 ARG  HG3    21 PHE  HE1     3.00
 20 ARG  HG3    21 PHE  HE2     3.00
 20 ARG  HG3    21 PHE  HD2     3.00
 21 PHE  HB3    23 LYS  HD2     3.00
 21 PHE  HB3    23 LYS  HD3     3.00
 21 PHE  HB3    23 LYS  HE2     3.00
 21 PHE  HB3    23 LYS  HE3     3.00
 22 GLY  HN     23 LYS  HD2     3.00
 23 LYS  HD2    24 THR  HN      3.00
 23 LYS  HD3    24 THR  HN      3.00
 23 LYS  HD3    35 CYS  HB2     3.00
 23 LYS  HE2    35 CYS  HB2     3.00
 23 LYS  HE3    36 PHE  HA      3.00
 24 THR  HG21   25 ASN  HD21    3.00
 24 THR  HG22   25 ASN  HD22    3.00
 24 THR  HG22   25 ASN  HD21    3.00
 24 THR  HG23   25 ASN  HD22    3.00
 24 THR  HG23   25 ASN  HD21    3.00
 25 ASN  HA     25 ASN  HD22    3.00
 25 ASN  HB3    25 ASN  HD22    3.00
 26 GLY  HA1    36 PHE  HE1     3.00
 26 GLY  HA1    36 PHE  HE2     3.00
 29 VAL  HB     34 ASP  HB3     3.00
 29 VAL  HG11   30 ASN  HB2     3.00
 29 VAL  HG12   30 ASN  HB2     3.00
 29 VAL  HG13   30 ASN  HB2     3.00
 30 ASN  HA     30 ASN  HD22    3.00
 30 ASN  HB2    30 ASN  HD22    3.00
 30 ASN  HB3    32 PHE  HB2     3.00
 30 ASN  HB3    32 PHE  HD1     3.00
 30 ASN  HB3    32 PHE  HD2     3.00
#
# SS-BONDS
# 9 upper SS-bond constraints
  7 CYS 
         CB     28 CYS  SG      3.10
         SG     28 CYS  CB      3.10
         SG     28 CYS  SG      2.10
 13 CYS 
         CB     33 CYS  SG      3.10
         SG     33 CYS  CB      3.10
         SG     33 CYS  SG      2.10
 17 CYS 
         CB     35 CYS  SG      3.10
         SG     35 CYS  CB      3.10
         SG     35 CYS  SG      2.10
# 9 lower SS-bond constraints
  7 CYS 
         CB     28 CYS  SG      3.00
         SG     28 CYS  CB      3.00
         SG     28 CYS  SG      2.00
 13 CYS 
         CB     33 CYS  SG      3.00
         SG     33 CYS  CB      3.00
         SG     33 CYS  SG      2.00
 17 CYS 
         CB     35 CYS  SG      3.00
         SG     35 CYS  CB      3.00
         SG     35 CYS  SG      2.00
#
# 23 H-BONDS: 18 bb-bb, 5 bb-sc
# 64 upper H-bond constraints
  3 THR
         N      33 CYS  O       3.30
         HN     33 CYS  C       3.50
         HN     33 CYS  O       2.20
  5 ILE
         N       3 THR  OG1     3.40
         HN      3 THR  OG1     2.50
  7 CYS 
         N      31 GLY  O       3.30
         HN     31 GLY  C       3.50
         HN     31 GLY  O       2.20
  8 SER
         N      12 GLN  OE1     3.40
         HN     12 GLN  OE1     2.30
  9 GLU
         N      12 GLN  OE1     3.40
         HN     12 GLN  OE1     2.30
 12 GLN
         N       9 GLU  O       3.40
         HN      9 GLU  C       3.50
         HN      9 GLU  O       2.40
 13 CYS 
         N      10 SER  O       3.40
         HN     10 SER  C       3.50
         HN     10 SER  O       2.40
 14 PHE
         N      10 SER  O       3.30
         HN     10 SER  C       3.50
         HN     10 SER  O       2.30
 17 CYS 
         N      13 CYS  O       3.30
         HN     13 CYS  C       3.50
         HN     13 CYS  O       2.30
 18 LYS 
         N      14 PHE  O       3.30
         HN     14 PHE  C       3.50
         HN     14 PHE  O       2.30
 20 ARG   
         N      16 VAL  O       3.30
         HN     16 VAL  C       3.50
         HN     16 VAL  O       2.30
 21 PHE
         N      17 CYS  O       3.30
         HN     17 CYS  C       3.50
         HN     17 CYS  O       2.30
 22 GLY
         N      17 CYS  O       3.30
         HN     17 CYS  C       3.50
         HN     17 CYS  O       2.30
 26 GLY
         N      25 ASN  OD1     3.40
         HN     25 ASN  OD1     2.40
 25 ASN 
         N      36 PHE  O       3.30
         HN     36 PHE  C       3.50
         HN     36 PHE  O       2.20
 27 ARG 
         N      34 ASP  O       3.30
         HN     34 ASP  C       3.50
         HN     34 ASP  O       2.20
 28 CYS 
         N      10 SER  OG      3.40
         HN     10 SER  OG      2.50
 29 VAL
         N      32 PHE  O       3.40
         HN     32 PHE  C       3.50
         HN     32 PHE  O       2.40
 32 PHE
         N      29 VAL  O       3.40
         HN     29 VAL  C       3.50
         HN     29 VAL  O       2.40
 33 CYS 
         N       5 ILE  O       3.30
         HN      5 ILE  C       3.50
         HN      5 ILE  O       2.20
 34 ASP
         N      27 ARG  O       3.30
         HN     27 ARG  C       3.50
         HN     27 ARG  O       2.20
 35 CYS 
         N       1 ARG  O       3.30
         HN      1 ARG  C       3.50
         HN      1 ARG  O       2.20
 36 PHE
         N      25 ASN  O       3.30
         HN     25 ASN  C       3.50
         HN     25 ASN  O       2.20
# 64 lower H-bond constraints
  3 THR
         N      33 CYS  O       2.60
         HN     33 CYS  C       2.60
         HN     33 CYS  O       1.70
  5 ILE
         N       3 THR  OG1     2.60
         HN      3 THR  OG1     1.80
  7 CYS 
         N      31 GLY  O       2.60
         HN     31 GLY  C       2.60
         HN     31 GLY  O       1.70
  8 SER
         N      12 GLN  OE1     2.60
         HN     12 GLN  OE1     1.80
  9 GLU
         N      12 GLN  OE1     2.60
         HN     12 GLN  OE1     1.80
 12 GLN
         N       9 GLU  O       2.70
         HN      9 GLU  C       2.60
         HN      9 GLU  O       1.90
 13 CYS 
         N      10 SER  O       2.70
         HN     10 SER  C       2.60
         HN     10 SER  O       1.90
 14 PHE
         N      10 SER  O       2.60
         HN     10 SER  C       2.60
         HN     10 SER  O       1.80
 17 CYS 
         N      13 CYS  O       2.60
         HN     13 CYS  C       2.60
         HN     13 CYS  O       1.80
 18 LYS 
         N      14 PHE  O       2.60
         HN     14 PHE  C       2.60
         HN     14 PHE  O       1.80
 20 ARG 
         N      16 VAL  O       2.60
         HN     16 VAL  C       2.60
         HN     16 VAL  O       1.80
 21 PHE
         N      17 CYS  O       2.60
         HN     17 CYS  C       2.60
         HN     17 CYS  O       1.80
 22 GLY
         N      17 CYS  O       2.60
         HN     17 CYS  C       2.60
         HN     17 CYS  O       1.80
 26 GLY
         N      25 ASN  OD1     2.60
         HN     25 ASN  OD1     1.70
 25 ASN
         N      36 PHE  O       2.60
         HN     36 PHE  C       2.60
         HN     36 PHE  O       1.70
 27 ARG 
         N      34 ASP  O       2.60
         HN     34 ASP  C       2.60
         HN     34 ASP  O       1.70
 28 CYS 
         N      10 SER  OG      2.60
         HN     10 SER  OG      1.80
 29 VAL
         N      32 PHE  O       2.70
         HN     32 PHE  C       2.60
         HN     32 PHE  O       1.90
 32 PHE
         N      29 VAL  O       2.70
         HN     29 VAL  C       2.60
         HN     29 VAL  O       1.90
 33 CYS 
         N       5 ILE  O       2.60
         HN      5 ILE  C       2.60
         HN      5 ILE  O       1.70
 34 ASP
         N      27 ARG  O       2.60
         HN     27 ARG  C       2.60
         HN     27 ARG  O       1.70
 35 CYS 
         N       1 ARG  O       2.60
         HN      1 ARG  C       2.60
         HN      1 ARG  O       1.70
 36 PHE
         N      25 ASN  O       2.60
         HN     25 ASN  C       2.60
         HN     25 ASN  O       1.70
#
# TORSION ANGLE CONSTRAINTS (deg)
# 33 PHI, 35 PSI, 31 CHI1, 15 CHI2
   1 ARG   CHI1     30.0   310.0
   1 ARG   CHI2     60.0   290.0
   1 ARG   PSI     100.0   170.0
   2 PRO   PSI     130.0   190.0
   3 THR   PHI    -145.0   -90.0
   3 THR   CHI1     50.0    80.0
   3 THR   PSI    -180.0  -140.0
   4 ASP   PHI    -140.0   -85.0
   4 ASP   CHI1     65.0    75.0
   4 ASP   CHI2   -110.0   150.0
   4 ASP   PSI     -10.0    20.0
   5 ILE   PHI     -95.0   -75.0
   5 ILE   CHI1    -70.0   -30.0
   5 ILE   PSI      90.0   185.0
   6 LYS   PHI     -80.0   -55.0
   6 LYS   CHI1   -310.0   -40.0
   6 LYS   CHI2     70.0   280.0
   6 LYS   PSI     120.0   170.0
   7 CYS   PHI    -165.0  -135.0
   7 CYS   CHI1     35.0    65.0
   7 CYS   PSI     120.0   170.0
   8 SER   PHI    -115.0   -90.0
   8 SER   CHI1     45.0    65.0
   8 SER   PSI     -40.0    20.0
   9 GLU   PHI    -175.0  -150.0
   9 GLU   CHI1   -150.0   -40.0
   9 GLU   CHI2     50.0   310.0
   9 GLU   PSI     130.0   170.0
  10 SER   PHI     -80.0   -55.0
  10 SER   CHI1    -95.0   -50.0
  10 SER   CHI2     20.0   290.0
  10 SER   PSI     -60.0   -30.0
  11 TYR   PHI     -80.0   -50.0
  11 TYR   CHI1     50.0    85.0
  11 TYR   CHI2   -115.0    90.0
  11 TYR   PSI     -50.0     5.0
  12 GLN   PHI     -85.0   -50.0
  12 GLN   CHI1   -105.0   -35.0
  12 GLN   CHI2   -220.0  -100.0
  12 GLN   PSI     -50.0   -10.0
  13 CYS   PHI     -85.0   -60.0
  13 CYS   CHI1    -85.0   -55.0
  13 CYS   PSI     -40.0    15.0
  14 PHE   PHI     -75.0   -45.0
  14 PHE   CHI1    130.0   200.0
  14 PHE   CHI2     40.0   280.0
  14 PHE   PSI     -60.0   -30.0
  15 PRO   PSI     -70.0   -30.0
  16 VAL   PHI     -70.0   -50.0
  16 VAL   CHI1    125.0   170.0
  16 VAL   PSI     -80.0   -15.0
  17 CYS   PHI     -75.0   -45.0
  17 CYS   CHI1    -95.0   -50.0
  17 CYS   PSI     -90.0   -20.0
  18 LYS   PHI     -70.0   -45.0
  18 LYS   CHI1   -200.0  -140.0
  18 LYS   CHI2   -280.0   -80.0
  18 LYS   PSI     -60.0    15.0
  19 SER   PHI    -170.0   -55.0
  19 SER   CHI1   -300.0   -50.0
  19 SER   PSI     -90.0   -20.0
  20 ARG   PHI     -85.0   -65.0
  20 ARG   CHI1     75.0   235.0
  20 ARG   CHI2     50.0   300.0
  20 ARG   PSI     -90.0     0.0
  21 PHE   PHI    -140.0   -65.0
  21 PHE   CHI1    -85.0   -45.0
  21 PHE   PSI     -80.0     0.0
  22 GLY   PHI      70.0   150.0
  22 GLY   PSI      20.0    80.0
  23 LYS   PHI    -130.0   -75.0
  23 LYS   CHI1   -135.0   -60.0
  23 LYS   CHI2     30.0   260.0
  23 LYS   PSI     150.0   200.0
  24 THR   PHI    -105.0   -75.0
  24 THR   CHI1     15.0   105.0
  24 THR   PSI     -70.0     0.0
  25 ASN   PHI    -165.0  -135.0
  25 ASN   CHI1   -190.0  -140.0
  25 ASN   CHI2   -120.0    70.0
  25 ASN   PSI     140.0   190.0
  26 GLY   PHI    -180.0  -130.0
  26 GLY   PSI     140.0   190.0
  27 ARG   PHI    -165.0  -130.0
  27 ARG   CHI1     40.0   310.0
  27 ARG   CHI2   -290.0   -60.0
  27 ARG   PSI     100.0   170.0
  28 CYS   PHI    -105.0   -75.0
  28 CYS   CHI1   -185.0  -145.0
  28 CYS   PSI      80.0   130.0
  29 VAL   PHI    -145.0   -95.0
  29 VAL   CHI1   -200.0  -150.0
  29 VAL   PSI     110.0   150.0
  30 ASN   PHI      50.0    80.0
  30 ASN   CHI1   -105.0   -30.0
  30 ASN   CHI2   -120.0   150.0
  30 ASN   PSI      10.0    50.0
  31 GLY   PHI      40.0   100.0
  31 GLY   PSI     -10.0    30.0
  32 PHE   PHI    -140.0   -95.0
  32 PHE   CHI1    -85.0   -50.0
  32 PHE   PSI     135.0   180.0
  33 CYS   PHI     -75.0   -50.0
  33 CYS   CHI1    -85.0   -50.0
  33 CYS   PSI     110.0   150.0
  34 ASP   PHI    -145.0  -125.0
  34 ASP   CHI1   -190.0  -170.0
  34 ASP   PSI      70.0   160.0
  35 CYS   PHI    -145.0   -95.0
  35 CYS   CHI1    -85.0   -45.0
  35 CYS   PSI     120.0   180.0
  36 PHE   PHI    -165.0  -130.0
  36 PHE   CHI1     45.0    65.0
  36 PHE   CHI2     60.0   290.0


  Entry H atom name         Submitted Coord H atom name
    1   1H    ARG   1          H         ARG   1  -5.931   5.896  -2.268
    2   2H    ARG   1          2HN       ARG   1  -7.522   6.030  -1.829
    3   3H    ARG   1          3HN       ARG   1  -6.666   4.668  -1.435
    4    HA   ARG   1           HA       ARG   1  -8.274   4.632  -3.302
    5   1HB   ARG   1          1HB       ARG   1  -5.834   5.998  -4.531
    6   2HB   ARG   1          2HB       ARG   1  -7.007   5.139  -5.509
    7   1HG   ARG   1          1HG       ARG   1  -8.828   6.611  -4.561
    8   2HG   ARG   1          2HG       ARG   1  -7.610   7.505  -3.672
    9   1HD   ARG   1          1HD       ARG   1  -6.481   8.113  -5.823
   10   2HD   ARG   1          2HD       ARG   1  -7.690   7.213  -6.716
   11    HE   ARG   1           HE       ARG   1  -9.052   9.068  -5.025
   12   1HH1  ARG   1          2HH2      ARG   1  -6.959   9.061  -7.854
   13   2HH1  ARG   1          1HH2      ARG   1  -7.594  10.544  -8.486
   14   1HH2  ARG   1          2HH1      ARG   1  -9.890  11.024  -5.858
   15   2HH2  ARG   1          1HH1      ARG   1  -9.272  11.668  -7.343
   16    HA   PRO   2           HA       PRO   2  -5.893   0.950  -4.161
   17   1HB   PRO   2          1HB       PRO   2  -7.258  -0.037  -6.312
   18   2HB   PRO   2          2HB       PRO   2  -7.738  -0.336  -4.654
   19   1HG   PRO   2          1HG       PRO   2  -8.953   1.492  -6.633
   20   2HG   PRO   2          2HG       PRO   2  -9.643   0.865  -5.151
   21   1HD   PRO   2          1HD       PRO   2  -8.595   3.501  -5.575
   22   2HD   PRO   2          2HD       PRO   2  -9.179   2.836  -4.063
   23    H    THR   3           H        THR   3  -4.273   0.084  -5.540
   24    HA   THR   3           HA       THR   3  -3.761   1.834  -7.845
   25    HB   THR   3           HB       THR   3  -1.471   2.104  -7.170
   26    HG1  THR   3           1HG      THR   3  -2.219   0.081  -5.175
   27   1HG2  THR   3          1HG2      THR   3  -1.524   2.979  -4.892
   28   2HG2  THR   3          2HG2      THR   3  -3.096   3.366  -5.633
   29   3HG2  THR   3          3HG2      THR   3  -2.959   2.001  -4.497
   30    H    ASP   4           H        ASP   4  -1.365   0.504  -8.640
   31    HA   ASP   4           HA       ASP   4  -2.458  -2.144  -9.188
   32   1HB   ASP   4          1HB       ASP   4  -1.323  -2.051 -11.375
   33   2HB   ASP   4          2HB       ASP   4  -2.426  -0.701 -11.205
   34    HD2  ASP   4           HD       ASP   4  -0.677  -0.643 -12.965
   35    H    ILE   5           H        ILE   5  -0.465  -0.809  -7.128
   36    HA   ILE   5           HA       ILE   5   2.069  -1.942  -7.826
   37    HB   ILE   5           HB       ILE   5   1.013  -0.687  -5.291
   38   1HG1  ILE   5          1HG1      ILE   5   2.962   0.508  -7.262
   39   2HG1  ILE   5          2HG1      ILE   5   1.230   0.687  -7.463
   40   1HG2  ILE   5          1HG2      ILE   5   3.361  -0.539  -4.586
   41   2HG2  ILE   5          2HG2      ILE   5   2.822  -2.226  -4.757
   42   3HG2  ILE   5          3HG2      ILE   5   3.846  -1.488  -6.012
   43   1HD1  ILE   5          1HD1      ILE   5   2.004   2.617  -6.230
   44   2HD1  ILE   5          2HD1      ILE   5   1.128   1.584  -5.073
   45   3HD1  ILE   5          3HD1      ILE   5   2.909   1.595  -5.086
   46    H    LYS   6           H        LYS   6   2.489  -4.086  -7.761
   47    HA   LYS   6           HA       LYS   6   0.509  -5.789  -6.631
   48   1HB   LYS   6          1HB       LYS   6   1.737  -6.191  -8.783
   49   2HB   LYS   6          2HB       LYS   6   3.187  -6.513  -7.854
   50   1HG   LYS   6          1HG       LYS   6   2.081  -8.385  -6.686
   51   2HG   LYS   6          2HG       LYS   6   0.557  -8.018  -7.470
   52   1HD   LYS   6          1HD       LYS   6   1.594  -8.485  -9.701
   53   2HD   LYS   6          2HD       LYS   6   3.116  -8.856  -8.916
   54   1HE   LYS   6          1HE       LYS   6   2.013 -10.718  -7.655
   55   2HE   LYS   6          2HE       LYS   6   0.490 -10.346  -8.439
   56   1HZ   LYS   6          1HZ       LYS   6   2.953 -11.157  -9.823
   57   2HZ   LYS   6          2HZ       LYS   6   1.650 -12.106  -9.564
   58   3HZ   LYS   6          3HZ       LYS   6   1.535 -10.811 -10.554
   59    H    CYS   7           H        CYS   7   0.691  -7.242  -4.875
   60    HA   CYS   7           HA       CYS   7   3.074  -7.171  -3.287
   61   1HB   CYS   7          1HB       CYS   7   1.814  -6.433  -1.227
   62   2HB   CYS   7          2HB       CYS   7   2.248  -5.187  -2.380
   63    H    SER   8           H        SER   8   3.002  -8.902  -1.646
   64    HA   SER   8           HA       SER   8   0.826 -10.757  -2.104
   65   1HB   SER   8          1HB       SER   8   2.236 -12.397  -0.927
   66   2HB   SER   8          2HB       SER   8   3.135 -11.637  -2.225
   67    HG   SER   8           HG       SER   8   4.100 -11.860   0.095
   68    H    GLU   9           H        GLU   9   2.025  -8.371   0.172
   69    HA   GLU   9           HA       GLU   9   0.179  -9.262   2.182
   70   1HB   GLU   9          1HB       GLU   9   3.194  -9.389   2.528
   71   2HB   GLU   9          2HB       GLU   9   2.129  -9.219   3.908
   72   1HG   GLU   9          1HG       GLU   9   0.872 -11.289   3.091
   73   2HG   GLU   9          2HG       GLU   9   2.112 -11.491   1.868
   74    HE2  GLU   9           HE       GLU   9   1.589 -11.170   5.163
   75    H    SER  10           H        SER  10   0.396  -7.666   4.210
   76    HA   SER  10           HA       SER  10  -0.235  -5.290   2.779
   77   1HB   SER  10          1HB       SER  10  -0.579  -6.081   5.704
   78   2HB   SER  10          2HB       SER  10  -1.160  -4.569   5.037
   79    HG   SER  10           HG       SER  10  -1.936  -7.213   4.133
   80    H    TYR  11           H        TYR  11   2.255  -6.448   5.034
   81    HA   TYR  11           HA       TYR  11   3.079  -3.899   5.944
   82   1HB   TYR  11          1HB       TYR  11   4.804  -5.262   6.987
   83   2HB   TYR  11          2HB       TYR  11   3.419  -6.329   6.884
   84    HD1  TYR  11           1HD      TYR  11   3.471  -8.315   5.545
   85    HD2  TYR  11           2HD      TYR  11   6.683  -5.497   5.330
   86    HE1  TYR  11           1HE      TYR  11   4.871  -9.999   4.252
   87    HE2  TYR  11           2HE      TYR  11   8.072  -7.190   4.039
   88    HH   TYR  11           HH       TYR  11   8.160  -9.164   3.183
   89    H    GLN  12           H        GLN  12   3.469  -5.563   2.933
   90    HA   GLN  12           HA       GLN  12   5.926  -4.353   2.244
   91   1HB   GLN  12          1HB       GLN  12   3.715  -5.558   0.524
   92   2HB   GLN  12          2HB       GLN  12   5.277  -5.058  -0.093
   93   1HG   GLN  12          1HG       GLN  12   6.444  -6.731   1.162
   94   2HG   GLN  12          2HG       GLN  12   5.086  -7.003   2.235
   95   1HE2  GLN  12          1HE2      GLN  12   5.944  -9.215   1.376
   96   2HE2  GLN  12          2HE2      GLN  12   4.992  -9.913   0.108
   97    H    CYS  13           H        CYS  13   2.510  -3.393   2.218
   98    HA   CYS  13           HA       CYS  13   2.940  -1.473   0.119
   99   1HB   CYS  13          1HB       CYS  13   0.475  -2.145   1.740
  100   2HB   CYS  13          2HB       CYS  13   0.521  -1.005   0.409
  101    H    PHE  14           H        PHE  14   2.608  -1.654   3.688
  102    HA   PHE  14           HA       PHE  14   1.350   0.784   4.031
  103   1HB   PHE  14          1HB       PHE  14   1.281  -0.499   5.981
  104   2HB   PHE  14          2HB       PHE  14   2.777  -1.321   5.582
  105    HD1  PHE  14           1HD      PHE  14   4.442  -1.077   7.140
  106    HD2  PHE  14           2HD      PHE  14   1.772   2.162   6.516
  107    HE1  PHE  14           1HE      PHE  14   5.643   0.252   8.899
  108    HE2  PHE  14           2HE      PHE  14   2.972   3.490   8.276
  109    HZ   PHE  14           HZ       PHE  14   4.893   2.519   9.446
  110    HA   PRO  15           HA       PRO  15   5.706   2.519   4.765
  111   1HB   PRO  15          1HB       PRO  15   7.879   1.116   3.885
  112   2HB   PRO  15          2HB       PRO  15   7.304   1.052   5.538
  113   1HG   PRO  15          1HG       PRO  15   7.025  -0.969   3.399
  114   2HG   PRO  15          2HG       PRO  15   6.847  -1.171   5.131
  115   1HD   PRO  15          1HD       PRO  15   4.735  -1.003   3.197
  116   2HD   PRO  15          2HD       PRO  15   4.558  -1.088   4.938
  117    H    VAL  16           H        VAL  16   5.128   0.762   1.838
  118    HA   VAL  16           HA       VAL  16   6.616   2.508   0.192
  119    HB   VAL  16           HB       VAL  16   5.008   0.148  -0.031
  120   1HG1  VAL  16          1HG1      VAL  16   4.412   2.293  -2.097
  121   2HG1  VAL  16          2HG1      VAL  16   4.008   0.568  -2.265
  122   3HG1  VAL  16          3HG1      VAL  16   3.254   1.537  -0.977
  123   1HG2  VAL  16          1HG2      VAL  16   6.348  -0.193  -2.061
  124   2HG2  VAL  16          2HG2      VAL  16   6.899   1.498  -1.989
  125   3HG2  VAL  16          3HG2      VAL  16   7.360   0.355  -0.704
  126    H    CYS  17           H        CYS  17   3.285   2.481   1.492
  127    HA   CYS  17           HA       CYS  17   2.384   4.508  -0.279
  128   1HB   CYS  17          1HB       CYS  17   1.234   3.325   2.251
  129   2HB   CYS  17          2HB       CYS  17   0.438   4.596   1.344
  130    H    LYS  18           H        LYS  18   3.711   4.286   3.060
  131    HA   LYS  18           HA       LYS  18   3.129   6.979   3.716
  132   1HB   LYS  18          1HB       LYS  18   3.383   5.133   5.363
  133   2HB   LYS  18          2HB       LYS  18   5.092   5.048   4.987
  134   1HG   LYS  18          1HG       LYS  18   5.446   7.346   5.761
  135   2HG   LYS  18          2HG       LYS  18   3.722   7.603   5.945
  136   1HD   LYS  18          1HD       LYS  18   3.636   5.848   7.715
  137   2HD   LYS  18          2HD       LYS  18   5.351   5.547   7.515
  138   1HE   LYS  18          1HE       LYS  18   5.847   7.907   8.180
  139   2HE   LYS  18          2HE       LYS  18   4.133   8.218   8.368
  140   1HZ   LYS  18          1HZ       LYS  18   4.068   6.514  10.060
  141   2HZ   LYS  18          2HZ       LYS  18   5.663   6.218   9.882
  142   3HZ   LYS  18          3HZ       LYS  18   5.159   7.663  10.453
  143    H    SER  19           H        SER  19   5.792   5.276   2.093
  144    HA   SER  19           HA       SER  19   7.570   7.461   2.311
  145   1HB   SER  19          1HB       SER  19   8.421   5.187   2.009
  146   2HB   SER  19          2HB       SER  19   7.538   5.006   0.505
  147    HG   SER  19           HG       SER  19   9.727   6.832   1.018
  148    H    ARG  20           H        ARG  20   5.358   6.153  -0.256
  149    HA   ARG  20           HA       ARG  20   6.482   7.952  -2.140
  150   1HB   ARG  20          1HB       ARG  20   5.755   5.654  -2.779
  151   2HB   ARG  20          2HB       ARG  20   4.102   6.036  -2.341
  152   1HG   ARG  20          1HG       ARG  20   3.941   7.711  -4.116
  153   2HG   ARG  20          2HG       ARG  20   5.655   7.591  -4.460
  154   1HD   ARG  20          1HD       ARG  20   5.404   5.299  -5.284
  155   2HD   ARG  20          2HD       ARG  20   3.742   5.226  -4.733
  156    HE   ARG  20           HE       ARG  20   4.015   7.457  -6.510
  157   1HH1  ARG  20          2HH2      ARG  20   4.139   3.943  -6.610
  158   2HH1  ARG  20          1HH2      ARG  20   3.506   3.838  -8.218
  159   1HH2  ARG  20          2HH1      ARG  20   3.162   7.320  -8.626
  160   2HH2  ARG  20          1HH1      ARG  20   2.967   5.774  -9.381
  161    H    PHE  21           H        PHE  21   3.162   7.401  -0.726
  162    HA   PHE  21           HA       PHE  21   2.302   9.842  -2.055
  163   1HB   PHE  21          1HB       PHE  21   0.854   7.599  -0.521
  164   2HB   PHE  21          2HB       PHE  21   0.032   8.882  -1.387
  165    HD1  PHE  21           1HD      PHE  21   1.031   9.099  -3.945
  166    HD2  PHE  21           2HD      PHE  21   0.857   5.571  -1.594
  167    HE1  PHE  21           1HE      PHE  21   1.056   7.706  -6.033
  168    HE2  PHE  21           2HE      PHE  21   0.882   4.178  -3.681
  169    HZ   PHE  21           HZ       PHE  21   0.981   5.262  -5.877
  170    H    GLY  22           H        GLY  22   3.209   8.617   1.085
  171   1HA   GLY  22          1HA       GLY  22   3.468   9.793   3.015
  172   2HA   GLY  22          2HA       GLY  22   2.693  11.186   2.286
  173    H    LYS  23           H        LYS  23   1.165   7.974   2.155
  174    HA   LYS  23           HA       LYS  23  -1.102   9.052   3.559
  175   1HB   LYS  23          1HB       LYS  23  -0.586   6.395   2.196
  176   2HB   LYS  23          2HB       LYS  23  -2.098   6.813   2.979
  177   1HG   LYS  23          1HG       LYS  23  -1.114   8.900   1.109
  178   2HG   LYS  23          2HG       LYS  23  -1.455   7.367   0.330
  179   1HD   LYS  23          1HD       LYS  23  -3.743   7.350   1.227
  180   2HD   LYS  23          2HD       LYS  23  -3.419   8.772   2.199
  181   1HE   LYS  23          1HE       LYS  23  -3.020  10.106   0.115
  182   2HE   LYS  23          2HE       LYS  23  -3.351   8.685  -0.855
  183   1HZ   LYS  23          1HZ       LYS  23  -5.244   9.949   1.003
  184   2HZ   LYS  23          2HZ       LYS  23  -5.292  10.051  -0.626
  185   3HZ   LYS  23          3HZ       LYS  23  -5.554   8.617   0.110
  186    H    THR  24           H        THR  24  -2.188   7.612   5.291
  187    HA   THR  24           HA       THR  24  -0.231   7.525   7.386
  188    HB   THR  24           HB       THR  24  -2.421   6.959   8.693
  189    HG1  THR  24           1HG      THR  24  -4.292   7.118   7.339
  190   1HG2  THR  24          1HG2      THR  24  -1.573   9.335   8.432
  191   2HG2  THR  24          2HG2      THR  24  -2.478   9.445   6.903
  192   3HG2  THR  24          3HG2      THR  24  -3.349   9.231   8.440
  193    H    ASN  25           H        ASN  25  -2.087   5.158   5.457
  194    HA   ASN  25           HA       ASN  25  -0.370   3.113   6.449
  195   1HB   ASN  25          1HB       ASN  25  -2.284   3.281   8.157
  196   2HB   ASN  25          2HB       ASN  25  -3.391   2.838   6.873
  197   1HD2  ASN  25          1HD2      ASN  25  -3.930   1.024   8.182
  198   2HD2  ASN  25          2HD2      ASN  25  -2.969  -0.418   8.144
  199    H    GLY  26           H        GLY  26  -0.805   1.015   5.187
  200   1HA   GLY  26          1HA       GLY  26  -2.647   1.338   2.916
  201   2HA   GLY  26          2HA       GLY  26  -0.967   0.945   2.611
  202    H    ARG  27           H        ARG  27  -3.119  -0.774   1.857
  203    HA   ARG  27           HA       ARG  27  -2.441  -3.056   3.468
  204   1HB   ARG  27          1HB       ARG  27  -4.561  -2.081   4.459
  205   2HB   ARG  27          2HB       ARG  27  -5.352  -2.291   2.910
  206   1HG   ARG  27          1HG       ARG  27  -5.039  -4.728   3.014
  207   2HG   ARG  27          2HG       ARG  27  -4.066  -4.584   4.464
  208   1HD   ARG  27          1HD       ARG  27  -6.052  -3.599   5.670
  209   2HD   ARG  27          2HD       ARG  27  -7.017  -3.818   4.225
  210    HE   ARG  27           HE       ARG  27  -7.093  -6.140   4.628
  211   1HH1  ARG  27          2HH2      ARG  27  -4.587  -4.695   6.628
  212   2HH1  ARG  27          1HH2      ARG  27  -4.475  -6.053   7.696
  213   1HH2  ARG  27          2HH1      ARG  27  -6.926  -7.948   6.020
  214   2HH2  ARG  27          1HH1      ARG  27  -5.771  -7.940   7.311
  215    H    CYS  28           H        CYS  28  -2.617  -5.056   2.275
  216    HA   CYS  28           HA       CYS  28  -2.511  -4.574  -0.550
  217   1HB   CYS  28          1HB       CYS  28  -0.881  -5.998   0.767
  218   2HB   CYS  28          2HB       CYS  28  -2.149  -7.201   0.895
  219    H    VAL  29           H        VAL  29  -4.581  -4.302  -1.419
  220    HA   VAL  29           HA       VAL  29  -6.647  -6.179  -0.572
  221    HB   VAL  29           HB       VAL  29  -6.716  -3.619  -2.178
  222   1HG1  VAL  29          1HG1      VAL  29  -8.953  -5.508  -1.385
  223   2HG1  VAL  29          2HG1      VAL  29  -9.214  -3.832  -1.924
  224   3HG1  VAL  29          3HG1      VAL  29  -8.469  -5.014  -3.025
  225   1HG2  VAL  29          1HG2      VAL  29  -7.679  -4.270   0.628
  226   2HG2  VAL  29          2HG2      VAL  29  -6.276  -3.263   0.198
  227   3HG2  VAL  29          3HG2      VAL  29  -7.921  -2.723  -0.217
  228    H    ASN  30           H        ASN  30  -6.666  -8.081  -1.671
  229    HA   ASN  30           HA       ASN  30  -6.879  -9.459  -3.329
  230   1HB   ASN  30          1HB       ASN  30  -7.445  -7.006  -5.076
  231   2HB   ASN  30          2HB       ASN  30  -7.870  -8.659  -5.473
  232   1HD2  ASN  30          1HD2      ASN  30  -9.711  -6.595  -5.375
  233   2HD2  ASN  30          2HD2      ASN  30 -10.828  -6.838  -4.073
  234    H    GLY  31           H        GLY  31  -4.226  -8.237  -2.767
  235   1HA   GLY  31          1HA       GLY  31  -2.227  -9.002  -3.588
  236   2HA   GLY  31          2HA       GLY  31  -2.968  -9.338  -5.140
  237    H    PHE  32           H        PHE  32  -3.912  -6.229  -4.055
  238    HA   PHE  32           HA       PHE  32  -1.571  -4.951  -5.243
  239   1HB   PHE  32          1HB       PHE  32  -4.548  -4.576  -5.926
  240   2HB   PHE  32          2HB       PHE  32  -3.308  -3.457  -6.458
  241    HD1  PHE  32           1HD      PHE  32  -5.114  -6.373  -7.280
  242    HD2  PHE  32           2HD      PHE  32  -1.349  -4.498  -7.839
  243    HE1  PHE  32           1HE      PHE  32  -4.714  -7.783  -9.319
  244    HE2  PHE  32           2HE      PHE  32  -0.948  -5.907  -9.877
  245    HZ   PHE  32           HZ       PHE  32  -2.635  -7.532 -10.592
  246    H    CYS  33           H        CYS  33  -1.193  -2.783  -4.493
  247    HA   CYS  33           HA       CYS  33  -1.915  -2.660  -1.768
  248   1HB   CYS  33          1HB       CYS  33  -0.359  -0.738  -3.508
  249   2HB   CYS  33          2HB       CYS  33  -0.538  -0.579  -1.772
  250    H    ASP  34           H        ASP  34  -3.443  -1.307  -0.744
  251    HA   ASP  34           HA       ASP  34  -4.520   0.815  -2.427
  252   1HB   ASP  34          1HB       ASP  34  -6.216  -0.970  -1.917
  253   2HB   ASP  34          2HB       ASP  34  -5.953  -0.715  -0.204
  254    HD2  ASP  34           HD       ASP  34  -7.722   2.367  -0.264
  255    H    CYS  35           H        CYS  35  -4.293   2.887  -1.486
  256    HA   CYS  35           HA       CYS  35  -2.976   2.838   1.128
  257   1HB   CYS  35          1HB       CYS  35  -2.696   4.889  -1.079
  258   2HB   CYS  35          2HB       CYS  35  -1.823   4.867   0.440
  259    H    PHE  36           H        PHE  36  -3.676   4.347   2.731
  260    HA   PHE  36           HA       PHE  36  -5.678   6.281   2.086
  261   1HB   PHE  36          1HB       PHE  36  -7.331   5.149   3.703
  262   2HB   PHE  36          2HB       PHE  36  -7.094   4.273   2.205
  263    HD1  PHE  36           1HD      PHE  36  -5.856   2.167   2.176
  264    HD2  PHE  36           2HD      PHE  36  -6.511   4.265   5.806
  265    HE1  PHE  36           1HE      PHE  36  -5.224   0.116   3.477
  266    HE2  PHE  36           2HE      PHE  36  -5.879   2.214   7.106
  267    HZ   PHE  36           HZ       PHE  36  -5.242   0.164   5.926