*HEADER   COLLAGEN-BINDING TYPE II DOMAIN         10-OCT-91   1PDC    
*COMPND   SEMINAL FLUID PROTEIN PDC-109 (DOMAIN B)                    
*COMPND  2 (NMR, BEST STRUCTURE)                                      
*SOURCE   BOVINE (BOS TAURUS) SEMINAL FLUID                           
*AUTHOR   M.LLINAS,K.L.CONSTANTINE,L.PATTHY                           
*REVDAT  1   31-JAN-94 1PDC    0                                      

    Refined Solution Structure and Ligand-Binding Properties of   

        PDC-109 Domain b, a Collagen-Binding Type II Domain       




                      Supplementary Material                      





                             Table S1                             
               PDC-109/b Dihedral Angle Constraints               
__________________________________________________________________
                                  dihedral angle (deg)           

residue                  PHI                              CHI1
__________________________________________________________________
Tyr -3                                                -195 to -45 
Ala -2                -180 to -60                                 
Val  2                -180 to -60                       45 to 75  
Phe  3                                                 -75 to -45 
Phe  5                -180 to -60                       45 to 75  
Ile  6                -180 to -60                                 
Tyr  7                                                -195 to -45 
Lys 10                -180 to -60                     -195 to -45 
Lys 11                                                 -75 to -45 
Tyr 12                -180 to -60                     -195 to -45 
Glu 13                -180 to -60                     -195 to -45 
Cys 15                                                 -75 to -45 
Ser 20                -180 to -60                     -195 to -45 
Trp 23                                                -195 to -45 
Met 24                -180 to -60                      165 to 195 
Ser 25                                                  45 to 75  
Trp 26                -180 to -60                       45 to 75  
Cys 27                -180 to -60                                 
Ser 28                                                -195 to -45 
Ser 30                -180 to -60                       45 to 75  
Asn 32                -180 to -60                      165 to 195 
Tyr 33                                                 165 to 195 
Asp 34                                                 165 to 195 
Asp 36                                                 165 to 195 
Ala 38                -180 to -60                                 
Trp 39                -180 to -60                       45 to 75  
Lys 40                -180 to -60                       45 to 75  
Tyr 41                                                 165 to 195 
Cys 42                -180 to -60                     -195 to -45 
__________________________________________________________________




















                             Table S2                             
     Distance Constraints Used in PDC-109/b XPLOR Computations    
__________________________________________________________________
                                           
                                               upper bounds (A)
                                               ___________________
                                              refined    estimated
residue 1    atom 1    residue 2    atom 2      set         set

Ala -2        HA       Leu 29        CD1        3.67        6.00
Ala -2        HA       Leu 29        CD2        4.70        8.50
Ala -2        HN       Ala -2        CB         4.45        4.00
Cys  1        SG       Cys 27        SG         2.05        2.05
Cys  1        HA       Val  2        HN         3.20        2.50
Cys  1        HN       Leu 29        CD1        7.06        6.50
Val  2        HN       Val  2        HB         3.02        3.00
Val  2        HN       Val  2        CG1        5.00        5.00
Val  2        HA       Val  2        CG1        3.60        5.00
Val  2        HA       Val  2        CG2        3.95        5.00
Val  2        HA       Phe  3        HN         2.86        2.50
Val  2        CG2      Phe  5        HA         6.27        5.50
Val  2        CG2      Phe  3        HN         4.69        4.50
Val  2        CG1      Ser 30        HA         3.38        6.00
Val  2        CG2      Ser 30        HA         3.38        6.00
Val  2        CG2      Pro 31        HD*        4.80        5.00
Val  2        CG1      Pro 31        HD*        4.99        5.00
Val  2        CG2      Pro 31        HA         4.08        7.00
Val  2        CG2      Pro 31        HG*        3.40        7.00
Val  2        CG1      Pro 31        HA         4.50        6.50
Phe  3        HA       Phe  5        HB*        4.07        4.00
Phe  3        HB1      Pro  4        HA         2.75        3.00
Phe  3        HD*      Pro  4        HD*        4.56        6.00
Phe  3        HD*      Pro  4        HB1        3.48        5.50
Phe  3        HD*      Pro  4        HA         3.43        6.00
Phe  3        HA       Glu 13        HA         2.83        5.00
Phe  3        HB1      Glu 13        HA         3.60        3.00
Phe  3        HD*      Glu 13        HA         3.59        4.00
Phe  3        HB2      Glu 13        HA         3.74        4.00
Phe  3        HA       Pro  4        HA         2.09        2.30
Phe  3        HA       Pro  4        HB1        6.00        6.00
Phe  3        HE*      Tyr 12        HB*        5.05        7.00
Pro  4        HA       Phe  5        HN         2.40        3.00
Pro  4        HA       Glu 13        HA         2.14        2.50
Pro  4        HB1      Phe  5        HN         3.55        4.00
Phe  5        HA       Pro 31        HA         2.90        3.00
Phe  5        HA       Pro 31        HB1        4.65        5.00
Phe  5        HB*      Ile  6        HN         3.58        3.50
Phe  5        HN       Tyr 12        HB*        2.68        5.00
Phe  5        HA       Ile  6        HN         2.92        2.50
Phe  5        HN       Tyr 12        HN         2.87        3.00
Phe  5        HZ       Thr 16        CG2        3.62        4.00
Phe  5        HZ       Cys 15        HA         5.52        5.00
Phe  5        HZ       Thr 16        HB         4.09        5.00
Phe  5        HZ       Cys 27        HA         3.60        5.00
Phe  5        HZ       Tyr 12        HB*        4.31        4.50
Phe  5        HB*      Glu 13        HA         2.84        5.00
Ile  6        HA       Ile  6        HB         2.79        3.00
Ile  6        HN       Ile  6        HB         2.40        3.00
Ile  6        HA       Ile  6        HG1*       2.80        3.00
Ile  6        HA       Ile  6        CD1        3.38        4.00
Ile  6        HN       Ile  6        CD1        4.94        6.50
Ile  6        HA       Lys 11        HA         2.50        2.30
Ile  6        HA       Lys 10        HN         3.22        5.00
Ile  6        HN       Tyr 33        HN         2.92        3.00
Ile  6        HA       Tyr  7        HN         2.40        2.50
Ile  6        CG2      Tyr  7        HA         3.51        5.50
Ile  6        CG2      Tyr 33        HD*        5.32        7.00
Ile  6        HG1*     Asn 32        HB1        2.46        5.00
Ile  6        HB       Asn 32        HB1        4.22        6.00
Ile  6        CG2      Asn 32        HB1        5.25        7.00
Ile  6        CG2      Asp 34        HN         5.01        5.00
Ile  6        CD1      Asn 32        HD21       5.85        4.50
Ile  6        HB       Asn 32        HD21       3.10        5.00
Ile  6        CG2      Gly  8        HN         3.81        6.50
Ile  6        HB       Tyr  7        HN         3.07        5.00
Ile  6        CD1      Asn 32        HB1        5.32        5.00
Ile  6        HB       Asn 32        HB2        4.84        5.00
Ile  6        HA       Tyr 12        HD*        3.87        6.00
Ile  6        CG2      Tyr  7        HN         4.89        4.00
Ile  6        HB       Tyr 33        HN         2.61        3.00
Ile  6        CG2      Tyr 33        HN         3.50        6.50
Ile  6        HB       Ile  6        CD1        3.90        4.00
Ile  6        CG2      Gly  9        HN         3.52        4.00
Ile  6        CG2      Lys 10        HN         3.39        4.50
Ile  6        CG2      Ile  6        HA         3.55        3.50
Ile  6        CG2      Gly  9        HA*        3.93        4.00
Tyr  7        HA       Gly  9        HN         4.57        5.00
Tyr  7        HD*      Gly  8        HN         4.68        5.00
Tyr  7        HE*      Gly  8        HN         5.00        5.00
Tyr  7        HA       Asp 34        HN         4.34        5.00
Tyr  7        HA       Gly  8        HN         2.40        2.50
Tyr  7        HN       Lys 10        HN         2.60        3.00
Tyr  7        HN       Tyr 12        HD*        3.12        5.00
Tyr  7        HN       Tyr 12        HE*        3.80        6.00
Tyr  7        HN       Gly  8        HN         3.32        5.00
Tyr  7        HN       Lys 10        HG*        3.63        5.00
Tyr  7        HB*      Tyr 12        HD*        3.83        4.00
Tyr  7        HD*      Tyr 33        HD*        3.49        4.00
Tyr  7        HE*      Tyr 33        HD*        4.51        6.00
Tyr  7        HD*      Tyr 33        HE*        4.54        5.00
Tyr  7        HE*      Tyr 33        HE*        6.52        5.00
Tyr  7        HA       Tyr 33        HD*        3.57        4.00
Tyr  7        HA       Tyr 33        HE*        3.17        5.00
Tyr  7        HD*      Tyr 33        HB1        2.86        3.50
Tyr  7        HA       Tyr 33        HB1        2.32        5.00
Tyr  7        HE*      Tyr 33        HB1        3.56        6.00
Tyr  7        HD*      Trp 26        HZ2        4.60        4.00
Tyr  7        HD*      Trp 26        HH2        3.38        3.50
Tyr  7        HE*      Trp 26        HZ2        3.70        3.50
Tyr  7        HB*      Trp 26        HH2        3.08        3.50
Tyr  7        HE*      Trp 26        HH2        6.16        5.00
Tyr  7        HE*      Trp 26        HB2        6.60        6.00
Tyr  7        HD*      Trp 39        HZ3        3.82        6.00
Tyr  7        HD*      Lys 10        HB*        3.06        5.00
Tyr  7        HE*      Ile 18        CG2        4.29        4.00
Tyr  7        HE*      Ile 18        HB         4.20        4.00
Tyr  7        HE*      Ile 18        CD1        5.28        5.00
Tyr  7        HE*      Ile 18        HG1*       3.82        4.50
Tyr  7        HE*      Thr 16        CG2        5.14        4.00
Gly  8        HN       Gly  9        HN         2.51        2.50
Gly  8        HN       Asp 34        HB1        3.27        5.00
Gly  9        HN       Lys 10        HN         2.68        2.50
Gly  9        HN       Tyr 33        HB2        2.65        4.00
Gly  9        HA*      Lys 10        HN         3.19        3.00
Lys 10        HB*      Tyr 12        HD*        4.30        5.00
Lys 10        HB*      Lys 11        HN         2.52        3.00
Lys 10        HB*      Lys 10        HN         2.68        3.00
Lys 10        HG*      Lys 10        HN         6.00        6.00
Lys 11        HB2      Tyr 12        HN         3.25        4.00
Tyr 12        HE*      Tyr 12        HA         5.50        5.50
Tyr 12        HN       Tyr 12        HD*        3.70        5.00
Tyr 12        HA       Glu 13        HN         2.44        2.50
Tyr 12        HB*      Glu 13        HN         3.37        5.00
Tyr 12        HB*      Thr 14        HN         4.00        5.00
Tyr 12        HD*      Thr 16        HB         3.12        3.50
Tyr 12        HE*      Ile 18        CG2        5.95        7.00
Tyr 12        HE*      Ile 18        CD1        7.00        5.00
Tyr 12        HD*      Ile 18        CG2        3.83        7.00
Tyr 12        HD*      Ile 18        CD1        4.44        5.50
Tyr 12        HD*      Thr 16        CG2        4.09        4.00
Glu 13        HN       Thr 14        HN         2.40        2.50
Thr 14        CG2      Thr 14        HN         3.06        4.50
Thr 14        CG2      Cys 15        HN         2.94        4.50
Thr 14        HN       Cys 15        HN         2.63        5.00
Thr 14        HB       Cys 15        HN         2.40        2.50
Cys 15        SG       Cys 42        SG         2.05        2.05
Cys 15        HB1      Thr 16        HN         2.42        5.00
Thr 16        HN       Cys 42        HB*        2.68        3.00
Thr 16        HN       Thr 16        CG2        3.90        4.00
Thr 16        HN       Trp 26        HN         2.48        3.00
Thr 16        CG2      Trp 26        HE1        3.94        4.50
Thr 16        CG2      Ile 18        HN         4.69        5.50
Thr 16        CG2      Ile 18        CG2        4.84        5.00
Thr 16        CG2      Ile 18        HB         4.49        5.50
Thr 16        CG2      Ile 18        CD1        5.11        6.00
Thr 16        CG2      Trp 26        HD1        5.02        6.50
Thr 16        HA       Thr 16        HB         2.50        2.50
Thr 16        CG2      Trp 26        HZ2        4.40        4.50
Thr 16        CG2      Trp 26        HH2        5.29        6.50
Thr 16        CG2      Trp 26        HN         3.18        6.50
Lys 17        HA       Ser 25        HB*        3.15        3.00
Lys 17        HA       Ser 25        HA         2.00        2.30
Lys 17        HA       Trp 26        HD1        2.78        3.00
Lys 17        HB*      Ile 18        HN         2.68        3.00
Lys 17        HB*      Ser 25        HA         2.78        5.00
Lys 17        HN       Ile 18        HN         2.89        3.00
Lys 17        HN       Met 24        HN         2.40        5.00
Lys 17        HA       Ile 18        HN         2.73        4.00
Lys 17        HG*      Ser 25        HA         2.40        3.00
Lys 17        HG*      Ser 20        HA         3.41        4.00
Lys 17        HB*      Gly 19        HN         3.32        5.00
Ile 18        HB       Ile 18        HA         2.79        2.50
Ile 18        CG2      Trp 26        HZ2        4.37        5.50
Ile 18        CG2      Trp 26        HD1        5.35        6.50
Ile 18        CD1      Trp 26        HD1        5.04        6.50
Ile 18        CG2      Trp 26        HE1        5.13        6.50
Ile 18        HB       Trp 26        HE1        3.97        5.00
Ile 18        CG2      Tyr 41        HE*        4.83        5.50
Ile 18        CG2      Gly 19        HN         5.82        4.50
Ile 18        HA       Gly 19        HN         2.40        2.50
Ile 18        HN       Gly 19        HA*        5.08        5.00
Ile 18        HB       Gly 19        HN         4.55        5.00
Ile 18        HG1*     Gly 19        HN         4.80        5.00
Ile 18        CD1      Gly 19        HN         4.90        6.50
Ile 18        HN       Ile 18        HB         2.56        2.50
Ile 18        HN       Ile 18        HG1*       2.68        4.00
Ile 18        HN       Ile 18        CG2        3.08        4.50
Ile 18        HA       Ile 18        CG2        4.15        4.00
Ile 18        HA       Ile 18        CD1        4.78        4.00
Ile 18        HA       Ile 18        HG1*       3.54        5.00
Ile 18        HA       Ser 20        HN         2.50        5.00
Gly 19        HN       Ser 20        HN         2.40        2.50
Gly 19        HA*      Ser 20        HN         3.46        5.00
Ser 20        HA       Met 21        HN         3.62        3.00
Ser 20        HN       Met 21        HN         3.62        5.00
Ser 20        HB*      Ser 25        HN         3.58        5.00
Ser 20        HB*      Trp 26        HD1        3.50        3.00
Met 21        HA       Trp 23        HN         3.07        3.00
Met 21        HN       Met 24        HG*        2.68        5.00
Met 21        HN       Met 24        HN         3.01        5.00
Trp 23        HD1      Trp 23        HA         4.27        4.00
Trp 23        HE3      Trp 23        HA         3.52        4.00
Trp 23        HE3      Met 24        HA         5.31        5.00
Trp 23        HE3      Met 24        HB1        4.62        5.00
Trp 23        HE3      Met 24        HB2        4.06        5.00
Trp 23        HE3      Met 24        CE         5.97        6.50
Met 24        HA       Ser 25        HN         2.40        3.00
Met 24        HB2      Ser 25        HN         2.40        3.00
Met 24        HN       Ser 25        HN         2.90        5.00
Met 24        HB2      Met 24        HN         2.40        2.50
Met 24        HB2      Tyr 41        HD*        2.87        5.00
Met 24        HB1      Tyr 41        HD*        2.74        5.00
Met 24        HB2      Tyr 41        HE*        2.55        5.00
Met 24        HB1      Tyr 41        HE*        3.22        5.00
Met 24        CE       Tyr 41        HE*        4.23        5.00
Met 24        CE       Trp 26        HD1        5.35        6.50
Ser 25        HA       Trp 26        HN         2.40        3.00
Ser 25        HB*      Trp 26        HN         3.64        3.50
Ser 25        HA       Trp 26        HD1        3.33        3.00
Ser 25        HB*      Tyr 41        HE*        5.03        5.50
Ser 25        HA       Trp 26        HB1        5.77        5.00
Trp 26        HA       Cys 27        HN         2.40        2.50
Trp 26        HE3      Cys 27        HA         4.54        5.00
Trp 26        HB2      Cys 27        HN         2.91        4.00
Trp 26        HB1      Cys 27        HN         3.61        4.00
Trp 26        HA       Cys 42        HN         2.40        2.50
Trp 26        HA       Tyr 41        HA         2.10        2.30
Trp 26        HA       Tyr 41        HE*        3.77        5.00
Trp 26        HA       Trp 39        HE3        3.11        4.00
Trp 26        HA       Trp 39        HZ3        3.29        5.00
Trp 26        HA       Tyr 41        HB1        3.05        5.00
Trp 26        HB1      Trp 39        HE3        3.29        5.00
Trp 26        HB1      Trp 39        HZ3        3.43        5.00
Trp 26        HB2      Trp 39        HZ3        2.85        5.00
Trp 26        HB1      Cys 42        HA         3.08        5.00
Trp 26        HB1      Lys 40        HA         3.91        5.00
Trp 26        HE3      Lys 40        HN         2.60        3.00
Trp 26        HB1      Tyr 41        HA         2.41        4.00
Trp 26        HE3      Cys 27        HN         3.27        4.00
Trp 26        HD1      Trp 26        HN         2.50        4.00
Trp 26        HZ3      Ser 28        HA         3.35        3.00
Trp 26        HZ3      Ser 28        HB*        3.40        5.00
Trp 26        HE3      Ser 28        HA         3.39        5.00
Trp 26        HA       Tyr 41        HD*        4.69        3.50
Trp 26        HZ3      Tyr 33        HD*        3.39        3.50
Trp 26        HH2      Tyr 33        HD*        5.62        4.00
Trp 26        HE3      Tyr 33        HE*        3.48        5.00
Trp 26        HZ3      Tyr 33        HE*        4.09        5.00
Trp 26        HH2      Tyr 33        HE*        3.55        5.00
Trp 26        HB1      Tyr 41        HD*        3.61        3.50
Trp 26        HB1      Tyr 41        HE*        4.49        5.50
Trp 26        HB2      Tyr 41        HD*        3.00        4.00
Trp 26        HB2      Trp 39        HE3        2.48        3.00
Trp 26        HE3      Trp 39        HB*        2.37        3.00
Trp 26        HZ2      Trp 39        HD1        5.64        7.00
Cys 27        HN       Lys 40         O         2.30        2.30
Cys 27         O       Lys 40        HN         2.30        2.30
Cys 27        HN       Trp 39        HE3        4.54        4.00
Cys 27        HN       Lys 40        HN         2.52        3.00
Cys 27        HN       Tyr 41        HA         2.50        5.00
Ser 28        HA       Leu 29        HN         4.66        5.00
Ser 28        HA       Leu 29        CD2        4.89        6.50
Ser 28        HA       Leu 29        CD1        7.03        6.50
Ser 28        HA       Trp 39        HA         2.68        2.30
Ser 28        HA       Tyr 33        HD*        4.51        4.50
Ser 28        HA       Tyr 33        HE*        4.03        4.50
Leu 29        HN       Leu 29        HG         2.73        3.00
Leu 29        HA       Leu 29        CD2        4.74        4.50
Leu 29        HA       Leu 29        CD1        3.69        4.00
Leu 29        HN       Leu 29        CD1        4.12        6.50
Leu 29        HN       Leu 29        CD2        5.43        6.50
Leu 29        CD2      Ser 30        HN         5.65        6.50
Leu 29        HN       Ser 30        HN         3.51        4.00
Leu 29        HN       Trp 39        HA         3.48        5.00
Leu 29        CD2      Trp 39        HN         4.35        6.00
Leu 29        CD1      Trp 39        HA         4.83        5.50
Leu 29        CD2      Trp 39        HA         5.02        5.50
Leu 29        CD1      Lys 40        HA         4.74        6.50
Leu 29        CD2      Lys 40        HA         6.48        6.50
Leu 29        CD1      Lys 40        HG*        4.81        5.00
Leu 29        CD1      Lys 40        HD*        3.67        5.00
Leu 29        CD1      Lys 40        HB2        3.56        5.00
Leu 29        CD2      Lys 40        HB2        4.38        6.00
Leu 29        CD1      Lys 40        HB1        5.05        5.00
Leu 29        CD2      Lys 40        HN         5.74        6.50
Leu 29        CD1      Lys 40        HN         4.86        6.50
Leu 29        HG       Trp 39        HA         2.56        2.50
Leu 29        CD2      Ala 38        HA         4.19        6.00
Ser 30        HA       Pro 31        HD*        2.34        3.00
Ser 30        HA       Pro 31        HB1        5.00        5.00
Ser 30        HA       Pro 31        HG*        5.00        5.00
Ser 30        HN       Arg 37        HE         2.59        3.00
Ser 30        HB*      Pro 31        HD*        2.40        3.50
Ser 30        HA       Ala 38        CB         4.17        5.50
Ser 30        HA       Pro 31        HA         5.00        5.00
Pro 31        HA       Asn 32        HN         3.74        4.00
Pro 31        HA       Asn 32        HA         4.41        5.00
Asn 32        HB2      Tyr 33        HN         6.08        5.00
Asn 32        HB1      Tyr 33        HN         2.91        5.00
Asn 32        HA       Tyr 33        HN         2.40        2.50
Asn 32        HA       Asp 34        HN         2.97        4.00
Asn 32        HN       Tyr 33        HN         3.12        5.00
Tyr 33        HE*      Trp 39        HE3        3.84        5.00
Tyr 33        HE*      Trp 39        HD1        2.54        4.00
Tyr 33        HE*      Trp 39        HE1        4.24        5.00
Tyr 33        HE*      Ala 38        HN         4.44        5.00
Tyr 33        HE*      Trp 39        HN         4.10        5.00
Tyr 33        HN       Asp 34        HN         2.48        3.00
Tyr 33        HN       Asp 34        HB1        5.00        5.00
Tyr 33        HD*      Trp 39        HA         3.69        5.00
Tyr 33        HE*      Trp 39        HA         4.02        5.00
Tyr 33        HD*      Asp 34        HA         3.50        3.50
Tyr 33        HE*      Asp 34        HA         4.92        5.00
Tyr 33        HE*      Trp 39        HB*        3.20        3.50
Tyr 33        HD*      Trp 39        HB*        3.47        5.00
Tyr 33        HA       Asp 36        HB2        4.14        5.00
Tyr 33        HB*      Asp 34        HN         4.08        3.50
Tyr 33        HD*      Lys 35        HA         3.92        3.50
Tyr 33        HE*      Lys 35        HA         3.24        3.50
Tyr 33        HE*      Lys 35        HE*        4.30        5.00
Tyr 33        HD*      Lys 35        HE*        3.84        5.00
Tyr 33        HE*      Lys 35        HB*        4.51        5.00
Tyr 33        HE*      Lys 35        HD*        3.66        5.00
Tyr 33        HE*      Lys 35        HG*        3.83        5.00
Tyr 33        HD*      Lys 35        HD*        4.76        4.00
Tyr 33        HA       Lys 35        HN         3.39        5.00
Tyr 33        HE*      Lys 35        HN         4.33        5.00
Asp 34        HN       Asp 34        HA         3.00        3.00
Lys 35        HN       Lys 35        HA         2.50        2.50
Lys 35        HN       Lys 35        HE*        3.23        5.00
Lys 35        HA       Ala 38        HN         3.10        3.00
Lys 35        HN       Ala 38        HN         3.74        4.00
Lys 35        HN       Asp 36        HN         2.40        2.50
Lys 35        HN       Asp 36        HA         4.48        5.00
Ala 38        HA       Trp 39        HN         2.45        3.00
Ala 38        HA       Trp 39        HD1        2.81        3.00
Ala 38        CB       Trp 39        HN         3.63        4.00
Ala 38        CB       Trp 39        HD1        4.48        4.00
Ala 38        CB       Trp 39        HA         5.15        6.50
Trp 39        HH2      Tyr 41        HD*        5.00        5.00
Trp 39        HE3      Tyr 41        HA         2.83        5.00
Trp 39        HH2      Tyr 41        HE*        3.81        6.00
Trp 39        HA       Trp 39        HE3        5.71        5.00
Trp 39        HN       Trp 39        HD1        2.40        4.00
Trp 39        HA       Lys 40        HN         2.43        3.00
Trp 39        HZ3      Tyr 41        HD*        4.20        4.00
Trp 39        HZ3      Tyr 41        HE*        3.59        6.00
Trp 39        HE3      Lys 40        HA         2.88        5.00
Trp 39        HE3      Lys 40        HN         2.76        3.00
Trp 39        HB*      Lys 40        HN         2.96        4.00
Lys 40        HA       Tyr 41        HN         2.76        2.50
Tyr 41        HA       Tyr 41        HE*        5.00        5.00
Tyr 41        HD*      Cys 42        HN         3.11        6.00
Tyr 41        HA       Cys 42        HN         2.40        2.50
__________________________________________________________________
 
 Atom names refer to XPLOR [Brunger, A. T. (1990). X-PLOR 
(Version 2.1)  Manual, Yale University Press] notation.  An 
asterisk (*) following an atom name indicates that r to the -6  
averaging was used for the equivalent or non-stereospecifically 
assigned proton pair.
The  third set of constraints consists  of  max(refined,estimated) 
distances.
Distances were refined  using  the  MIDGE  program  [Madrid,  M., 
Llinas, E. & Llinas, M. (1990). J. Mag. Reson., in press.]




  Entry H atom name         Orig H atom name
  Start of MODEL           1
 Raw file had 363 H/Q atoms
    1   1H    ASP  -4           HT2      ASP   1   2.595  -1.094  -2.551
    2   2H    ASP  -4           HT1      ASP   1   3.581  -0.889  -1.183
    3   3H    ASP  -4           HT3      ASP   1   1.921  -0.546  -1.092
    4    HA   ASP  -4           HA       ASP   1   2.810   1.544  -1.265
    5   1HB   ASP  -4           HB2      ASP   1   5.117   0.339  -1.977
    6   2HB   ASP  -4           HB1      ASP   1   4.594   0.791  -3.597
    7    OH   TYR  -3           OH       TYR   2  -4.470   1.162  -7.330
    8    H    TYR  -3           HN       TYR   2   2.278   3.197  -2.828
    9    HA   TYR  -3           HA       TYR   2   0.925   2.208  -5.306
   10   1HB   TYR  -3           HB2      TYR   2  -0.496   2.905  -2.993
   11   2HB   TYR  -3           HB1      TYR   2  -0.528   4.402  -3.918
   12    HD1  TYR  -3           HD2      TYR   2  -0.881   3.822  -6.629
   13    HD2  TYR  -3           HD1      TYR   2  -2.354   1.544  -3.349
   14    HE1  TYR  -3           HE2      TYR   2  -2.642   2.891  -8.060
   15    HE2  TYR  -3           HE1      TYR   2  -4.113   0.619  -4.787
   16    HH   TYR  -3           HH       TYR   2  -4.575   0.238  -7.097
   17    H    ALA  -2           HN       ALA   3   3.161   4.150  -4.039
   18    HA   ALA  -2           HA       ALA   3   2.926   6.088  -6.295
   19   1HB   ALA  -2           HB1      ALA   3   2.127   7.179  -4.164
   20   2HB   ALA  -2           HB2      ALA   3   3.666   6.788  -3.401
   21   3HB   ALA  -2           HB3      ALA   3   3.613   7.925  -4.747
   22    H    LYS  -1           HN       LYS   4   4.601   3.661  -5.259
   23    HA   LYS  -1           HA       LYS   4   7.209   4.842  -6.097
   24   1HB   LYS  -1           HB2      LYS   4   6.875   4.455  -3.523
   25   2HB   LYS  -1           HB1      LYS   4   6.972   2.741  -3.904
   26   1HG   LYS  -1           HG2      LYS   4   9.175   3.229  -5.081
   27   2HG   LYS  -1           HG1      LYS   4   9.092   4.854  -4.402
   28   1HD   LYS  -1           HD2      LYS   4   9.126   2.248  -2.829
   29   2HD   LYS  -1           HD1      LYS   4  10.437   3.416  -2.926
   30   1HE   LYS  -1           HE2      LYS   4   8.423   5.054  -2.108
   31   2HE   LYS  -1           HE1      LYS   4   7.897   3.542  -1.376
   32   1HZ   LYS  -1           HZ1      LYS   4  10.138   3.330  -0.402
   33   2HZ   LYS  -1           HZ2      LYS   4  10.522   4.870  -1.005
   34   3HZ   LYS  -1           HZ3      LYS   4   9.294   4.695   0.155
   35    H    CYS   1           HN       CYS   5   5.511   1.814  -5.368
   36    HA   CYS   1           HA       CYS   5   6.084   0.653  -7.962
   37   1HB   CYS   1           HB2      CYS   5   7.691  -0.188  -5.517
   38   2HB   CYS   1           HB1      CYS   5   7.454  -1.275  -6.855
   39    H    VAL   2           HN       VAL   6   4.211  -0.445  -8.254
   40    HA   VAL   2           HA       VAL   6   2.893  -1.650  -5.881
   41    HB   VAL   2           HB       VAL   6   1.407  -0.323  -7.277
   42   1HG1  VAL   2          HG11      VAL   6   3.059  -1.074  -9.389
   43   2HG1  VAL   2          HG13      VAL   6   1.554  -1.918  -9.743
   44   3HG1  VAL   2          HG12      VAL   6   1.558  -0.173  -9.537
   45   1HG2  VAL   2          HG21      VAL   6   0.615  -2.628  -6.445
   46   2HG2  VAL   2          HG23      VAL   6  -0.326  -1.896  -7.741
   47   3HG2  VAL   2          HG22      VAL   6   0.824  -3.179  -8.103
   48    H    PHE   3           HN       PHE   7   2.887  -2.862  -9.169
   49    HA   PHE   3           HA       PHE   7   3.474  -4.918 -10.075
   50   1HB   PHE   3           HB2      PHE   7   4.775  -5.549  -7.391
   51   2HB   PHE   3           HB1      PHE   7   5.127  -6.302  -8.938
   52    HD1  PHE   3           HD2      PHE   7   4.811  -3.550 -10.430
   53    HD2  PHE   3           HD1      PHE   7   7.144  -4.864  -7.132
   54    HE1  PHE   3           HE2      PHE   7   6.471  -1.810 -10.911
   55    HE2  PHE   3           HE1      PHE   7   8.826  -3.140  -7.628
   56    HZ   PHE   3           HZ       PHE   7   8.490  -1.615  -9.524
   57    HA   PRO   4           HA       PRO   8   3.714  -6.809 -10.711
   58   1HB   PRO   4           HB2      PRO   8   1.695  -8.114 -12.273
   59   2HB   PRO   4           HB1      PRO   8   3.058  -8.870 -11.446
   60   1HG   PRO   4           HG1      PRO   8   0.235  -8.996 -10.721
   61   2HG   PRO   4           HG2      PRO   8   1.590  -9.831  -9.956
   62   1HD   PRO   4           HD2      PRO   8   0.137  -7.512  -8.974
   63   2HD   PRO   4           HD1      PRO   8   1.450  -8.393  -8.176
   64    H    PHE   5           HN       PHE   9   3.789  -5.658 -12.675
   65    HA   PHE   5           HA       PHE   9   1.392  -3.959 -13.208
   66   1HB   PHE   5           HB2      PHE   9   2.854  -2.080 -13.616
   67   2HB   PHE   5           HB1      PHE   9   3.443  -2.827 -12.140
   68    HD1  PHE   5           HD2      PHE   9   5.524  -4.213 -12.182
   69    HD2  PHE   5           HD1      PHE   9   4.180  -2.095 -15.622
   70    HE1  PHE   5           HE2      PHE   9   7.790  -4.296 -13.114
   71    HE2  PHE   5           HE1      PHE   9   6.437  -2.201 -16.551
   72    HZ   PHE   5           HZ       PHE   9   8.245  -3.295 -15.314
   73    H    ILE   6           HN       ILE  10   1.566  -2.920 -15.497
   74    HA   ILE   6           HA       ILE  10   2.390  -5.106 -17.393
   75    HB   ILE   6           HB       ILE  10   0.167  -3.071 -17.855
   76   1HG1  ILE   6          HG12      ILE  10   0.113  -5.668 -16.311
   77   2HG1  ILE   6          HG11      ILE  10  -0.608  -4.117 -15.894
   78   1HG2  ILE   6          HG22      ILE  10   1.298  -4.662 -19.658
   79   2HG2  ILE   6          HG21      ILE  10   0.331  -5.918 -18.898
   80   3HG2  ILE   6          HG23      ILE  10  -0.456  -4.523 -19.631
   81   1HD1  ILE   6          HD12      ILE  10  -2.038  -4.491 -18.070
   82   2HD1  ILE   6          HD11      ILE  10  -1.580  -6.180 -17.868
   83   3HD1  ILE   6          HD13      ILE  10  -2.477  -5.353 -16.600
   84    OH   TYR   7           OH       TYR  11  10.153   1.040 -20.581
   85    H    TYR   7           HN       TYR  11   4.453  -4.117 -17.828
   86    HA   TYR   7           HA       TYR  11   4.809  -1.407 -18.673
   87   1HB   TYR   7           HB2      TYR  11   6.584  -3.211 -18.039
   88   2HB   TYR   7           HB1      TYR  11   6.432  -3.767 -19.687
   89    HD1  TYR   7           HD1      TYR  11   6.229  -0.172 -18.704
   90    HD2  TYR   7           HD2      TYR  11   8.662  -3.215 -20.389
   91    HE1  TYR   7           HE1      TYR  11   7.884   1.496 -19.359
   92    HE2  TYR   7           HE2      TYR  11  10.325  -1.533 -21.005
   93    HH   TYR   7           HH       TYR  11  10.296   1.614 -19.819
   94    H    GLY   8           HN       GLY  12   3.610  -0.579 -20.312
   95   1HA   GLY   8           HA2      GLY  12   2.595  -0.402 -22.438
   96   2HA   GLY   8           HA1      GLY  12   4.144  -1.012 -23.002
   97    H    GLY   9           HN       GLY  13   2.062  -2.871 -20.902
   98   1HA   GLY   9           HA2      GLY  13   0.613  -4.723 -21.483
   99   2HA   GLY   9           HA1      GLY  13   0.928  -4.404 -23.175
  100    H    LYS  10           HN       LYS  14   3.544  -4.747 -20.896
  101    HA   LYS  10           HA       LYS  14   4.303  -7.303 -22.265
  102   1HB   LYS  10           HB2      LYS  14   5.899  -5.410 -22.492
  103   2HB   LYS  10           HB1      LYS  14   5.967  -5.241 -20.747
  104   1HG   LYS  10           HG2      LYS  14   7.261  -7.135 -20.460
  105   2HG   LYS  10           HG1      LYS  14   6.606  -7.928 -21.894
  106   1HD   LYS  10           HD2      LYS  14   7.857  -6.343 -23.342
  107   2HD   LYS  10           HD1      LYS  14   8.508  -5.548 -21.915
  108   1HE   LYS  10           HE2      LYS  14  10.191  -7.052 -21.872
  109   2HE   LYS  10           HE1      LYS  14   9.015  -8.335 -21.600
  110   1HZ   LYS  10           HZ1      LYS  14   9.736  -7.270 -24.281
  111   2HZ   LYS  10           HZ2      LYS  14  10.413  -8.672 -23.595
  112   3HZ   LYS  10           HZ3      LYS  14   8.750  -8.612 -23.945
  113    H    LYS  11           HN       LYS  15   3.601  -5.888 -19.183
  114    HA   LYS  11           HA       LYS  15   3.204  -6.883 -17.094
  115   1HB   LYS  11           HB2      LYS  15   3.835  -9.507 -18.527
  116   2HB   LYS  11           HB1      LYS  15   3.081  -9.357 -16.951
  117   1HG   LYS  11           HG2      LYS  15   1.224  -8.038 -18.045
  118   2HG   LYS  11           HG1      LYS  15   1.944  -8.424 -19.607
  119   1HD   LYS  11           HD2      LYS  15   1.765 -10.865 -19.026
  120   2HD   LYS  11           HD1      LYS  15   0.926 -10.417 -17.546
  121   1HE   LYS  11           HE2      LYS  15  -0.877 -10.798 -18.982
  122   2HE   LYS  11           HE1      LYS  15  -0.640  -9.063 -19.188
  123   1HZ   LYS  11           HZ1      LYS  15   1.071 -10.274 -20.983
  124   2HZ   LYS  11           HZ2      LYS  15  -0.384 -11.140 -21.104
  125   3HZ   LYS  11           HZ3      LYS  15  -0.374  -9.459 -21.340
  126    OH   TYR  12           OH       TYR  16  11.041  -7.491 -19.754
  127    H    TYR  12           HN       TYR  16   4.500  -6.783 -15.439
  128    HA   TYR  12           HA       TYR  16   7.048  -8.242 -15.305
  129   1HB   TYR  12           HB2      TYR  16   6.862  -5.279 -15.856
  130   2HB   TYR  12           HB1      TYR  16   8.065  -5.775 -14.675
  131    HD1  TYR  12           HD1      TYR  16   9.164  -8.246 -15.705
  132    HD2  TYR  12           HD2      TYR  16   7.968  -4.781 -17.855
  133    HE1  TYR  12           HE1      TYR  16  10.677  -8.854 -17.535
  134    HE2  TYR  12           HE2      TYR  16   9.471  -5.397 -19.684
  135    HH   TYR  12           HH       TYR  16  11.934  -7.268 -19.469
  136    H    GLU  13           HN       GLU  17   8.112  -7.802 -13.147
  137    HA   GLU  13           HA       GLU  17   6.031  -7.002 -11.132
  138   1HB   GLU  13           HB2      GLU  17   8.091  -9.261 -11.169
  139   2HB   GLU  13           HB1      GLU  17   7.456  -8.663  -9.638
  140   1HG   GLU  13           HG2      GLU  17   5.349  -9.147 -11.639
  141   2HG   GLU  13           HG1      GLU  17   6.245 -10.603 -11.223
  142    H    THR  14           HN       THR  18   9.441  -7.797 -10.661
  143    HA   THR  14           HA       THR  18   9.812  -5.364  -9.099
  144    HB   THR  14           HB       THR  18  12.314  -6.177  -9.186
  145    HG1  THR  14           HG1      THR  18  12.075  -7.245 -11.173
  146   1HG2  THR  14          HG21      THR  18  10.164  -8.252  -8.464
  147   2HG2  THR  14          HG23      THR  18  11.836  -8.303  -7.917
  148   3HG2  THR  14          HG22      THR  18  10.768  -7.020  -7.361
  149    H    CYS  15           HN       CYS  19  12.220  -4.311  -9.839
  150    HA   CYS  15           HA       CYS  19  11.501  -2.622 -12.020
  151   1HB   CYS  15           HB2      CYS  19  14.342  -3.273 -11.129
  152   2HB   CYS  15           HB1      CYS  19  13.824  -1.830 -11.956
  153    H    THR  16           HN       THR  20  13.181  -2.395 -13.986
  154    HA   THR  16           HA       THR  20  14.133  -4.965 -15.054
  155    HB   THR  16           HB       THR  20  11.705  -5.350 -15.524
  156    HG1  THR  16           HG1      THR  20  11.994  -5.012 -17.949
  157   1HG2  THR  16          HG22      THR  20  11.247  -2.717 -15.642
  158   2HG2  THR  16          HG21      THR  20  11.805  -2.864 -17.304
  159   3HG2  THR  16          HG23      THR  20  10.383  -3.753 -16.773
  160    H    LYS  17           HN       LYS  21  15.830  -4.538 -16.314
  161    HA   LYS  17           HA       LYS  21  16.483  -1.892 -17.162
  162   1HB   LYS  17           HB2      LYS  21  17.945  -4.108 -16.774
  163   2HB   LYS  17           HB1      LYS  21  17.670  -4.326 -18.501
  164   1HG   LYS  17           HG2      LYS  21  18.704  -2.212 -19.016
  165   2HG   LYS  17           HG1      LYS  21  18.701  -1.728 -17.323
  166   1HD   LYS  17           HD2      LYS  21  20.953  -2.458 -17.875
  167   2HD   LYS  17           HD1      LYS  21  20.237  -3.685 -16.838
  168   1HE   LYS  17           HE2      LYS  21  19.810  -4.027 -19.770
  169   2HE   LYS  17           HE1      LYS  21  21.457  -4.270 -19.192
  170   1HZ   LYS  17           HZ2      LYS  21  19.345  -5.529 -17.627
  171   2HZ   LYS  17           HZ3      LYS  21  19.614  -6.184 -19.179
  172   3HZ   LYS  17           HZ1      LYS  21  20.887  -6.116 -18.046
  173    H    ILE  18           HN       ILE  22  14.936  -4.573 -18.809
  174    HA   ILE  18           HA       ILE  22  14.235  -4.791 -21.031
  175    HB   ILE  18           HB       ILE  22  12.505  -3.485 -19.726
  176   1HG1  ILE  18          HG12      ILE  22  12.012  -2.230 -22.247
  177   2HG1  ILE  18          HG11      ILE  22  12.821  -3.761 -22.552
  178   1HG2  ILE  18          HG23      ILE  22  14.060  -1.151 -20.961
  179   2HG2  ILE  18          HG22      ILE  22  12.381  -0.972 -20.474
  180   3HG2  ILE  18          HG21      ILE  22  13.608  -1.372 -19.277
  181   1HD1  ILE  18          HD11      ILE  22  10.643  -3.752 -20.503
  182   2HD1  ILE  18          HD13      ILE  22  10.165  -3.633 -22.194
  183   3HD1  ILE  18          HD12      ILE  22  11.104  -5.016 -21.637
  184    H    GLY  19           HN       GLY  23  16.876  -3.980 -21.012
  185   1HA   GLY  19           HA2      GLY  23  18.388  -3.359 -22.740
  186   2HA   GLY  19           HA1      GLY  23  17.039  -2.665 -23.626
  187    H    SER  20           HN       SER  24  17.514  -1.767 -20.321
  188    HA   SER  20           HA       SER  24  17.918   1.014 -21.112
  189   1HB   SER  20           HB2      SER  24  16.509   0.269 -19.089
  190   2HB   SER  20           HB1      SER  24  18.037  -0.138 -18.278
  191    HG   SER  20           HG       SER  24  17.302   2.369 -19.414
  192    H    MET  21           HN       MET  25  19.634   1.241 -18.455
  193    HA   MET  21           HA       MET  25  22.215   0.452 -19.780
  194   1HB   MET  21           HB2      MET  25  21.411   3.016 -19.773
  195   2HB   MET  21           HB1      MET  25  22.060   2.981 -18.136
  196   1HG   MET  21           HG2      MET  25  23.734   3.677 -19.849
  197   2HG   MET  21           HG1      MET  25  24.216   2.283 -18.919
  198   1HE   MET  21           HE1      MET  25  25.422   0.581 -19.772
  199   2HE   MET  21           HE3      MET  25  25.842   0.378 -21.472
  200   3HE   MET  21           HE2      MET  25  26.212   1.892 -20.649
  201    CH2  TRP  23           CH2      TRP  26  26.300  -1.249 -11.175
  202    H    TRP  23           HN       TRP  26  22.897  -1.159 -18.497
  203    HA   TRP  23           HA       TRP  26  23.351  -2.363 -16.487
  204   1HB   TRP  23           HB2      TRP  26  25.237  -0.607 -17.040
  205   2HB   TRP  23           HB1      TRP  26  24.601   0.287 -15.665
  206    HD1  TRP  23           HD1      TRP  26  26.146  -3.172 -16.505
  207    HE1  TRP  23           HE1      TRP  26  27.230  -3.966 -14.342
  208    HE3  TRP  23           HE3      TRP  26  24.548   0.424 -13.524
  209    HZ2  TRP  23           HZ2      TRP  26  27.392  -3.055 -11.506
  210    HZ3  TRP  23           HZ3      TRP  26  25.140   0.545 -11.136
  211    HH2  TRP  23           HH2      TRP  26  26.548  -1.202 -10.123
  212    H    MET  24           HN       MET  27  20.749  -1.109 -16.295
  213    HA   MET  24           HA       MET  27  20.542  -1.110 -13.391
  214   1HB   MET  24           HB2      MET  27  21.221   1.265 -14.198
  215   2HB   MET  24           HB1      MET  27  19.666   1.362 -14.933
  216   1HG   MET  24           HG2      MET  27  20.079   2.268 -12.509
  217   2HG   MET  24           HG1      MET  27  18.568   1.540 -12.945
  218   1HE   MET  24           HE2      MET  27  17.451   0.314 -11.937
  219   2HE   MET  24           HE1      MET  27  18.014  -1.357 -11.842
  220   3HE   MET  24           HE3      MET  27  17.726  -0.435 -10.366
  221    H    SER  25           HN       SER  28  17.974   0.571 -13.992
  222    HA   SER  25           HA       SER  28  16.272  -0.771 -15.758
  223   1HB   SER  25           HB2      SER  28  15.216  -2.516 -14.413
  224   2HB   SER  25           HB1      SER  28  16.939  -2.768 -14.178
  225    HG   SER  25           HG       SER  28  16.390  -0.960 -12.477
  226    CH2  TRP  26           CH2      TRP  29   8.045  -0.162 -16.284
  227    H    TRP  26           HN       TRP  29  13.853  -0.790 -14.781
  228    HA   TRP  26           HA       TRP  29  13.514   1.589 -13.021
  229   1HB   TRP  26           HB2      TRP  29  11.817   2.485 -14.566
  230   2HB   TRP  26           HB1      TRP  29  13.359   2.335 -15.372
  231    HD1  TRP  26           HD1      TRP  29  13.654   0.102 -17.014
  232    HE1  TRP  26           HE1      TRP  29  11.739  -1.095 -18.221
  233    HE3  TRP  26           HE3      TRP  29   9.926   1.789 -14.334
  234    HZ2  TRP  26           HZ2      TRP  29   8.776  -1.350 -17.878
  235    HZ3  TRP  26           HZ3      TRP  29   7.600   1.102 -14.649
  236    HH2  TRP  26           HH2      TRP  29   7.020  -0.451 -16.429
  237    H    CYS  27           HN       CYS  30  11.220   1.902 -12.343
  238    HA   CYS  27           HA       CYS  30   9.855  -0.760 -12.023
  239   1HB   CYS  27           HB2      CYS  30  10.518  -0.386  -9.839
  240   2HB   CYS  27           HB1      CYS  30  10.655   1.338 -10.063
  241    H    SER  28           HN       SER  31   7.560  -0.680 -11.771
  242    HA   SER  28           HA       SER  31   6.363   1.624 -13.234
  243   1HB   SER  28           HB2      SER  31   6.057  -1.109 -13.544
  244   2HB   SER  28           HB1      SER  31   4.625  -0.701 -12.584
  245    HG   SER  28           HG       SER  31   4.444   1.160 -14.097
  246    H    LEU  29           HN       LEU  32   5.182   3.086 -12.234
  247    HA   LEU  29           HA       LEU  32   4.613   2.889  -9.390
  248   1HB   LEU  29           HB2      LEU  32   3.873   4.910 -11.558
  249   2HB   LEU  29           HB1      LEU  32   3.408   5.119  -9.873
  250    HG   LEU  29           HG       LEU  32   6.290   4.564 -10.591
  251   1HD1  LEU  29          HD11      LEU  32   4.828   7.222 -10.672
  252   2HD1  LEU  29          HD13      LEU  32   6.579   7.089 -10.540
  253   3HD1  LEU  29          HD12      LEU  32   5.754   6.475 -11.969
  254   1HD2  LEU  29          HD23      LEU  32   4.878   6.043  -8.342
  255   2HD2  LEU  29          HD22      LEU  32   5.629   4.454  -8.228
  256   3HD2  LEU  29          HD21      LEU  32   6.625   5.881  -8.492
  257    H    SER  30           HN       SER  33   2.347   3.523 -12.122
  258    HA   SER  30           HA       SER  33   0.142   2.452 -10.495
  259   1HB   SER  30           HB2      SER  33  -1.201   2.927 -12.616
  260   2HB   SER  30           HB1      SER  33  -0.221   4.327 -12.158
  261    HG   SER  30           HG       SER  33   0.136   2.472 -14.231
  262    HA   PRO  31           HA       PRO  34   0.192  -1.748 -11.625
  263   1HB   PRO  31           HB2      PRO  34  -2.519  -1.866 -12.701
  264   2HB   PRO  31           HB1      PRO  34  -1.951  -2.416 -11.126
  265   1HG   PRO  31           HG2      PRO  34  -3.513  -0.035 -11.722
  266   2HG   PRO  31           HG1      PRO  34  -3.022  -0.643 -10.139
  267   1HD   PRO  31           HD1      PRO  34  -1.997   1.661 -11.481
  268   2HD   PRO  31           HD2      PRO  34  -1.384   0.948  -9.979
  269    H    ASN  32           HN       ASN  35  -2.004  -0.375 -14.093
  270    HA   ASN  32           HA       ASN  35  -0.554  -1.854 -16.181
  271   1HB   ASN  32           HB2      ASN  35  -2.971  -1.617 -16.484
  272   2HB   ASN  32           HB1      ASN  35  -2.896   0.112 -16.216
  273   1HD2  ASN  32          HD22      ASN  35  -2.769  -1.048 -19.941
  274   2HD2  ASN  32          HD21      ASN  35  -3.544  -1.833 -18.653
  275    OH   TYR  33           OH       TYR  36   7.132   3.764 -19.684
  276    H    TYR  33           HN       TYR  36   0.812  -0.998 -17.648
  277    HA   TYR  33           HA       TYR  36   1.902   1.658 -16.948
  278   1HB   TYR  33           HB2      TYR  36   3.396  -0.372 -17.227
  279   2HB   TYR  33           HB1      TYR  36   2.894  -0.448 -18.890
  280    HD1  TYR  33           HD1      TYR  36   3.564   1.170 -20.531
  281    HD2  TYR  33           HD2      TYR  36   4.925   1.422 -16.514
  282    HE1  TYR  33           HE1      TYR  36   5.332   2.685 -21.227
  283    HE2  TYR  33           HE2      TYR  36   6.698   2.931 -17.233
  284    HH   TYR  33           HH       TYR  36   7.649   4.002 -18.909
  285    H    ASP  34           HN       ASP  37   1.557  -0.005 -20.033
  286    HA   ASP  34           HA       ASP  37   1.114   0.872 -22.166
  287   1HB   ASP  34           HB2      ASP  37  -1.132   0.678 -20.920
  288   2HB   ASP  34           HB1      ASP  37  -1.026   2.410 -20.661
  289    H    LYS  35           HN       LYS  38   2.570   2.754 -20.010
  290    HA   LYS  35           HA       LYS  38   4.005   4.585 -20.456
  291   1HB   LYS  35           HB2      LYS  38   2.099   5.384 -22.714
  292   2HB   LYS  35           HB1      LYS  38   3.733   5.970 -22.450
  293   1HG   LYS  35           HG2      LYS  38   3.376   3.008 -22.768
  294   2HG   LYS  35           HG1      LYS  38   3.212   4.000 -24.210
  295   1HD   LYS  35           HD2      LYS  38   5.427   4.884 -23.962
  296   2HD   LYS  35           HD1      LYS  38   5.575   4.249 -22.328
  297   1HE   LYS  35           HE2      LYS  38   5.292   1.917 -23.349
  298   2HE   LYS  35           HE1      LYS  38   5.486   2.682 -24.925
  299   1HZ   LYS  35           HZ2      LYS  38   7.518   3.518 -23.109
  300   2HZ   LYS  35           HZ3      LYS  38   7.497   1.822 -23.260
  301   3HZ   LYS  35           HZ1      LYS  38   7.672   2.800 -24.643
  302    H    ASP  36           HN       ASP  39   0.961   4.440 -19.398
  303    HA   ASP  36           HA       ASP  39   0.298   7.247 -19.165
  304   1HB   ASP  36           HB2      ASP  39  -1.357   5.334 -18.898
  305   2HB   ASP  36           HB1      ASP  39  -0.538   4.861 -17.419
  306    NH1  ARG  37           NH2      ARG  40  -0.936   7.222 -14.767
  307    NH2  ARG  37           NH1      ARG  40  -0.783   6.873 -12.560
  308    H    ARG  37           HN       ARG  40   2.681   7.716 -18.530
  309    HA   ARG  37           HA       ARG  40   4.391   7.995 -16.888
  310   1HB   ARG  37           HB2      ARG  40   3.560   9.612 -15.141
  311   2HB   ARG  37           HB1      ARG  40   2.958  10.039 -16.733
  312   1HG   ARG  37           HG2      ARG  40   0.974  10.196 -15.554
  313   2HG   ARG  37           HG1      ARG  40   0.899   8.501 -15.960
  314   1HD   ARG  37           HD2      ARG  40   2.441   9.003 -13.504
  315   2HD   ARG  37           HD1      ARG  40   0.766   9.538 -13.385
  316    HE   ARG  37           HE       ARG  40   1.668   6.730 -13.669
  317   1HH1  ARG  37          HH21      ARG  40  -0.483   7.462 -15.625
  318   2HH1  ARG  37          HH22      ARG  40  -1.913   7.015 -14.764
  319   1HH2  ARG  37          HH11      ARG  40  -0.215   6.850 -11.743
  320   2HH2  ARG  37          HH12      ARG  40  -1.752   6.655 -12.501
  321    H    ALA  38           HN       ALA  41   3.202   5.434 -16.759
  322    HA   ALA  38           HA       ALA  41   2.711   4.899 -13.923
  323   1HB   ALA  38           HB1      ALA  41   1.532   3.681 -15.751
  324   2HB   ALA  38           HB2      ALA  41   3.077   3.014 -16.270
  325   3HB   ALA  38           HB3      ALA  41   2.413   2.573 -14.702
  326    CH2  TRP  39           CH2      TRP  42  10.923   4.655 -18.811
  327    H    TRP  39           HN       TRP  42   5.452   5.879 -14.589
  328    HA   TRP  39           HA       TRP  42   6.759   3.795 -13.043
  329   1HB   TRP  39           HB2      TRP  42   8.482   3.235 -14.713
  330   2HB   TRP  39           HB1      TRP  42   6.879   2.850 -15.317
  331    HD1  TRP  39           HD1      TRP  42   5.865   5.547 -16.429
  332    HE1  TRP  39           HE1      TRP  42   7.129   6.608 -18.394
  333    HE3  TRP  39           HE3      TRP  42  10.078   3.082 -15.967
  334    HZ2  TRP  39           HZ2      TRP  42   9.746   6.147 -19.795
  335    HZ3  TRP  39           HZ3      TRP  42  11.841   3.116 -17.651
  336    HH2  TRP  39           HH2      TRP  42  11.732   4.706 -19.527
  337    H    LYS  40           HN       LYS  43   9.158   4.049 -13.150
  338    HA   LYS  40           HA       LYS  43  10.246   6.748 -13.223
  339   1HB   LYS  40           HB2      LYS  43  10.779   6.821 -10.810
  340   2HB   LYS  40           HB1      LYS  43   9.050   6.525 -10.932
  341   1HG   LYS  40           HG2      LYS  43   9.498   4.063 -10.725
  342   2HG   LYS  40           HG1      LYS  43  11.204   4.423 -10.484
  343   1HD   LYS  40           HD2      LYS  43   9.310   5.919  -8.742
  344   2HD   LYS  40           HD1      LYS  43   9.428   4.190  -8.434
  345   1HE   LYS  40           HE2      LYS  43  11.887   4.384  -8.246
  346   2HE   LYS  40           HE1      LYS  43  11.780   6.114  -8.572
  347   1HZ   LYS  40           HZ1      LYS  43  10.251   4.913  -6.348
  348   2HZ   LYS  40           HZ2      LYS  43  11.893   5.319  -6.148
  349   3HZ   LYS  40           HZ3      LYS  43  10.760   6.523  -6.554
  350    OH   TYR  41           OH       TYR  44  18.235   1.506 -16.305
  351    H    TYR  41           HN       TYR  44  12.656   6.543 -13.064
  352    HA   TYR  41           HA       TYR  44  13.344   3.866 -13.993
  353   1HB   TYR  41           HB2      TYR  44  14.527   6.087 -14.725
  354   2HB   TYR  41           HB1      TYR  44  15.379   5.999 -13.179
  355    HD1  TYR  41           HD1      TYR  44  14.383   3.784 -15.985
  356    HD2  TYR  41           HD2      TYR  44  17.486   4.736 -13.222
  357    HE1  TYR  41           HE1      TYR  44  15.787   2.057 -16.996
  358    HE2  TYR  41           HE2      TYR  44  18.910   3.059 -14.287
  359    HH   TYR  41           HH       TYR  44  18.417   1.801 -17.201
  360    H    CYS  42           HN       CYS  45  15.004   2.560 -12.863
  361    HA   CYS  42           HA       CYS  45  14.572   2.737  -9.926
  362   1HB   CYS  42           HB2      CYS  45  14.741   0.436 -11.851
  363   2HB   CYS  42           HB1      CYS  45  15.502   0.181 -10.302