*HEADER    ANTIMICROBIAL PROTEIN                   09-FEB-07   2OTQ              
*TITLE     STRUCTURE OF THE ANTIMICROBIAL PEPTIDE CYCLO(RRWFWR) BOUND            
*TITLE    2 TO DPC MICELLES                                                      
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: CRW3 CATIONIC ANTIMICROBIAL PEPTIDE;                       
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES                                                       
*KEYWDS    CATIONIC ANTIMICROBIAL PEPTIDE, ANTIMICROBIAL PROTEIN                 
*EXPDTA    NMR, 10 STRUCTURES                                                    
*AUTHOR    C.APPELT, A.WESSELOWSKI, J.A.SODERHALL, M.DATHE, P.SCHMIEDER          
*REVDAT   1   25-DEC-07 2OTQ    0                                                


#
#  AMBER restraint file
#  data derived from rfwddp_noesy80.mdg 
#  Fri Mar 12 17:31:01 2004
#


# distance restraint 1 
# atom 1:           ARG 1 H
# pseudoatom 2:     ARG 1 HB2

 &rst 
  iat= 2,  -1, 
  igr2= 6, 7, 0,
  r1=  0.82, r2=  1.32, r3=  4.74, r4=  5.24,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 2 
# atom 1:           ARG 1 H
# pseudoatom 2:     ARG 1 HG2

 &rst 
  iat= 2,  -1, 
  igr2= 9, 10, 0,
  r1=  0.97, r2=  1.47, r3=  4.38, r4=  4.88,
  rk2= 20, rk3= 20,
 &end 



# distance restraint 7 
# atom 1:           ARG 1 H
# pseudoatom 2:     ARG 6 HB2

 &rst 
  iat= 2,  -1, 
  igr2= 122, 123, 0,
  r1=  0.96, r2=  1.46, r3=  4.49, r4=  4.99,
  rk2= 20, rk3= 20,
 &end 


# distance restraint 9 
# atom 1:           ARG 1 HA
# pseudoatom 2:     ARG 1 HB2

 &rst 
  iat= 4,  -1, 
  igr2= 6, 7, 0,
  r1=  0.71, r2=  1.21, r3=  4.77, r4=  5.27,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 10 
# atom 1:           ARG 1 HA
# pseudoatom 2:     ARG 1 HD2

 &rst 
  iat= 4,  -1, 
  igr2= 12, 13, 0,
  r1=  1.18, r2=  1.68, r3=  5.39, r4=  5.89,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 11 
# atom 1:           ARG 1 HA
# pseudoatom 2:     ARG 1 HG2

 &rst 
  iat= 4,  -1, 
  igr2= 9, 10, 0,
  r1=  0.68, r2=  1.18, r3=  4.74, r4=  5.24,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 13 
# pseudoatom 1:     ARG 1 HB2
# pseudoatom 2:     ARG 1 HD2

 &rst 
  iat= -1,  -1, 
  igr1= 6, 7, 0,
  igr2= 12, 13, 0,
  r1=  0.05, r2=  0.55, r3=  5.22, r4=  5.72,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 14 
# pseudoatom 1:     ARG 1 HB2
# atom 2:           ARG 2 H

 &rst 
  iat= -1,  26, 
  igr1= 6, 7, 0,
  r1=  1.11, r2=  1.61, r3=  4.74, r4=  5.24,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 15 
# pseudoatom 1:     ARG 1 HB2
# pseudoatom 2:     ARG 2 HB2

 &rst 
  iat= -1,  -1, 
  igr1= 6, 7, 0,
  igr2= 30, 31, 0,
  r1=  1.21, r2=  1.71, r3=  6.27, r4=  6.77,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 16 
# pseudoatom 1:     ARG 1 HD2
# atom 2:           ARG 1 H

 &rst 
  iat= -1,  2, 
  igr1= 12, 13, 0,
  r1=  2.00, r2=  2.50, r3=  5.28, r4=  5.78,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 17 
# pseudoatom 1:     ARG 1 HD2
# pseudoatom 2:     ARG 1 HG2

 &rst 
  iat= -1,  -1, 
  igr1= 12, 13, 0,
  igr2= 9, 10, 0,
  r1=  0.00, r2=  0.14, r3=  4.86, r4=  5.36,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 18 
# pseudoatom 1:     ARG 1 HD2
# pseudoatom 2:     ARG 6 HB2

 &rst 
  iat= -1,  -1, 
  igr1= 12, 13, 0,
  igr2= 122, 123, 0,
  r1=  0.01, r2=  0.51, r3=  5.23, r4=  5.73,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 19 
# atom 1:           ARG 1 HE
# pseudoatom 2:     ARG 1 HD2

 &rst 
  iat= 15,  -1, 
  igr2= 12, 13, 0,
  r1=  1.42, r2=  1.92, r3=  4.70, r4=  5.20,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 20 
# atom 1:           ARG 2 H
# pseudoatom 2:     ARG 2 HB2

 &rst 
  iat= 26,  -1, 
  igr2= 30, 31, 0,
  r1=  1.36, r2=  1.86, r3=  5.02, r4=  5.52,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 21 
# atom 1:           ARG 2 H
# pseudoatom 2:     ARG 2 HG2

 &rst 
  iat= 26,  -1, 
  igr2= 33, 34, 0,
  r1=  1.48, r2=  1.98, r3=  5.79, r4=  6.29,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 22 
# atom 1:           ARG 2 H
# atom 2:           TRP 3 H

 &rst 
  iat= 26,  50, 
  r1=  3.15, r2=  3.55, r3=  4.60, r4=  5.10,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 24 
# atom 1:           ARG 2 HA
# pseudoatom 2:     ARG 2 HB2

 &rst 
  iat= 28,  -1, 
  igr2= 30, 31, 0,
  r1=  0.79, r2=  1.29, r3=  4.98, r4=  5.48,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 25 
# atom 1:           ARG 2 HA
# pseudoatom 2:     ARG 2 HD2

 &rst 
  iat= 28,  -1, 
  igr2= 36, 37, 0,
  r1=  1.48, r2=  1.98, r3=  4.88, r4=  5.38,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 26 
# atom 1:           ARG 2 HA
# atom 2:           TRP 3 H

 &rst 
  iat= 28,  50, 
  r1=  1.71, r2=  2.21, r3=  3.96, r4=  4.46,
  rk2= 20, rk3= 20,
 &end 


# distance restraint 28 
# pseudoatom 1:     ARG 2 HB2
# pseudoatom 2:     ARG 2 HD2

 &rst 
  iat= -1,  -1, 
  igr1= 30, 31, 0,
  igr2= 36, 37, 0,
  r1=  0.00, r2=  0.42, r3=  5.68, r4=  6.18,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 29 
# pseudoatom 1:     ARG 2 HB2
# atom 2:           TRP 3 H

 &rst 
  iat= -1,  50, 
  igr1= 30, 31, 0,
  r1=  1.17, r2=  1.67, r3=  4.53, r4=  5.03,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 30 
# pseudoatom 1:     ARG 2 HB2
# atom 2:           TRP 3 HD1

 &rst 
  iat= -1,  58, 
  igr1= 30, 31, 0,
  r1=  1.64, r2=  2.14, r3=  5.84, r4=  6.34,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 31 
# pseudoatom 1:     ARG 2 HB2
# atom 2:           TRP 3 HE3

 &rst 
  iat= -1,  69, 
  igr1= 30, 31, 0,
  r1=  2.80, r2=  3.30, r3=  6.18, r4=  6.68,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 32 
# pseudoatom 1:     ARG 2 HB2
# pseudoatom 2:     PHE 4 HD1

 &rst 
  iat= -1,  -1, 
  igr1= 30, 31, 0,
  igr2= 82, 90, 0,
  r1=  0.50, r2=  1.00, r3=  8.59, r4=  9.09,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 33 
# pseudoatom 1:     ARG 2 HB2
# pseudoatom 2:     PHE 4 HE1

 &rst 
  iat= -1,  -1, 
  igr1= 30, 31, 0,
  igr2= 84, 88, 0,
  r1=  0.00, r2=  0.40, r3=  7.87, r4=  8.37,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 34 
# pseudoatom 1:     ARG 2 HD2
# pseudoatom 2:     PHE 4 HE1

 &rst 
  iat= -1,  -1, 
  igr1= 36, 37, 0,
  igr2= 84, 88, 0,
  r1=  0.03, r2=  0.53, r3=  7.70, r4=  8.20,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 35 
# pseudoatom 1:     ARG 2 HG2
# atom 2:           ARG 2 HA

 &rst 
  iat= -1,  28, 
  igr1= 33, 34, 0,
  r1=  2.17, r2=  2.67, r3=  5.45, r4=  5.95,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 36 
# pseudoatom 1:     ARG 2 HG2
# pseudoatom 2:     ARG 2 HB2

 &rst 
  iat= -1,  -1, 
  igr1= 33, 34, 0,
  igr2= 30, 31, 0,
  r1=  0.00, r2=  0.00, r3=  4.73, r4=  5.23,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 37 
# pseudoatom 1:     ARG 2 HG2
# pseudoatom 2:     ARG 2 HD2

 &rst 
  iat= -1,  -1, 
  igr1= 33, 34, 0,
  igr2= 36, 37, 0,
  r1=  0.07, r2=  0.57, r3=  5.22, r4=  5.72,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 38 
# pseudoatom 1:     ARG 2 HG2
# atom 2:           TRP 3 H

 &rst 
  iat= -1,  50, 
  igr1= 33, 34, 0,
  r1=  1.81, r2=  2.31, r3=  5.09, r4=  5.59,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 39 
# pseudoatom 1:     ARG 2 HG2
# atom 2:           TRP 3 HD1

 &rst 
  iat= -1,  58, 
  igr1= 33, 34, 0,
  r1=  1.77, r2=  2.27, r3=  5.92, r4=  6.42,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 40 
# atom 1:           TRP 3 H
# atom 2:           TRP 3 HA

 &rst 
  iat= 50,  52, 
  r1=  1.76, r2=  2.26, r3=  4.42, r4=  4.92,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 41 
# atom 1:           TRP 3 H
# pseudoatom 2:     TRP 3 HB2

 &rst 
  iat= 50,  -1, 
  igr2= 54, 55, 0,
  r1=  1.18, r2=  1.68, r3=  4.50, r4=  5.00,
  rk2= 20, rk3= 20,
 &end 


# distance restraint 43 
# atom 1:           TRP 3 H
# atom 2:           TRP 3 HE3

 &rst 
  iat= 50,  69, 
  r1=  3.73, r2=  4.23, r3=  5.23, r4=  5.73,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 44 
# atom 1:           TRP 3 H
# atom 2:           PHE 4 H

 &rst 
  iat= 50,  74, 
  r1=  3.09, r2=  3.09, r3=  3.59, r4=  4.09,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 45 
# atom 1:           TRP 3 H
# pseudoatom 2:     PHE 4 HD1

 &rst 
  iat= 50,  -1, 
  igr2= 82, 90, 0,
  r1=  0.79, r2=  1.29, r3=  6.98, r4=  7.48,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 46 
# atom 1:           TRP 3 HA
# pseudoatom 2:     TRP 3 HB2

 &rst 
  iat= 52,  -1, 
  igr2= 54, 55, 0,
  r1=  0.68, r2=  1.18, r3=  4.86, r4=  5.36,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 47 
# atom 1:           TRP 3 HA
# atom 2:           TRP 3 HD1

 &rst 
  iat= 52,  58, 
  r1=  1.87, r2=  2.37, r3=  4.52, r4=  5.02,
  rk2= 20, rk3= 20,
 &end 


# distance restraint 49 
# atom 1:           TRP 3 HA
# atom 2:           PHE 4 H

 &rst 
  iat= 52,  74, 
  r1=  1.92, r2=  2.42, r3=  3.42, r4=  3.92,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 50 
# atom 1:           TRP 3 HA
# pseudoatom 2:     PHE 4 HD1

 &rst 
  iat= 52,  -1, 
  igr2= 82, 90, 0,
  r1=  1.73, r2=  2.23, r3=  7.55, r4=  8.05,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 51 
# pseudoatom 1:     TRP 3 HB2
# atom 2:           TRP 3 HD1

 &rst 
  iat= -1,  58, 
  igr1= 54, 55, 0,
  r1=  1.36, r2=  1.86, r3=  4.96, r4=  5.46,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 52 
# pseudoatom 1:     TRP 3 HB2
# atom 2:           TRP 3 HE3

 &rst 
  iat= -1,  69, 
  igr1= 54, 55, 0,
  r1=  0.76, r2=  1.26, r3=  4.42, r4=  4.92,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 53 
# pseudoatom 1:     TRP 3 HB2
# atom 2:           PHE 4 H

 &rst 
  iat= -1,  74, 
  igr1= 54, 55, 0,
  r1=  1.43, r2=  1.93, r3=  4.78, r4=  5.28,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 54 
# pseudoatom 1:     TRP 3 HB2
# pseudoatom 2:     PHE 4 HD1

 &rst 
  iat= -1,  -1, 
  igr1= 54, 55, 0,
  igr2= 82, 90, 0,
  r1=  0.00, r2=  0.00, r3=  6.65, r4=  7.15,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 55 
# atom 1:           TRP 3 HD1
# atom 2:           TRP 3 HE1

 &rst 
  iat= 58,  60, 
  r1=  1.53, r2=  2.03, r3=  3.09, r4=  3.59,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 56 
# atom 1:           TRP 3 HE1
# atom 2:           TRP 3 HH2

 &rst 
  iat= 60,  65, 
  r1=  3.79, r2=  4.29, r3=  5.87, r4=  6.37,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 57 
# atom 1:           TRP 3 HE1
# atom 2:           TRP 3 HZ2

 &rst 
  iat= 60,  63, 
  r1=  1.80, r2=  2.30, r3=  3.46, r4=  3.96,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 58 
# atom 1:           TRP 3 HE1
# pseudoatom 2:     PHE 4 HD1

 &rst 
  iat= 60,  -1, 
  igr2= 82, 90, 0,
  r1=  0.74, r2=  1.24, r3=  7.11, r4=  7.61,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 59 
# atom 1:           TRP 3 HE1
# pseudoatom 2:     PHE 4 HE1

 &rst 
  iat= 60,  -1, 
  igr2= 84, 88, 0,
  r1=  2.11, r2=  2.61, r3=  7.95, r4=  8.45,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 60 
# atom 1:           TRP 3 HE3
# pseudoatom 2:     PHE 4 HB2

 &rst 
  iat= 69,  -1, 
  igr2= 78, 79, 0,
  r1=  2.05, r2=  2.55, r3=  5.54, r4=  6.04,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 61 
# atom 1:           TRP 3 HH2
# atom 2:           TRP 3 HZ2

 &rst 
  iat= 65,  63, 
  r1=  1.50, r2=  2.00, r3=  3.00, r4=  3.50,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 62 
# atom 1:           TRP 3 HZ3
# atom 2:           TRP 3 HE3

 &rst 
  iat= 67,  69, 
  r1=  1.35, r2=  1.85, r3=  2.85, r4=  3.35,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 63 
# atom 1:           PHE 4 H
# pseudoatom 2:     PHE 4 HB2

 &rst 
  iat= 74,  -1, 
  igr2= 78, 79, 0,
  r1=  1.16, r2=  1.66, r3=  5.61, r4=  6.11,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 64 
# atom 1:           PHE 4 HA
# atom 2:           TRP 3 HE3

 &rst 
  iat= 76,  69, 
  r1=  2.68, r2=  3.18, r3=  4.18, r4=  4.68,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 65 
# atom 1:           PHE 4 HA
# atom 2:           PHE 4 H

 &rst 
  iat= 76,  74, 
  r1=  2.19, r2=  2.69, r3=  3.69, r4=  4.19,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 66 
# atom 1:           PHE 4 HA
# pseudoatom 2:     PHE 4 HB2

 &rst 
  iat= 76,  -1, 
  igr2= 78, 79, 0,
  r1=  0.00, r2=  0.00, r3=  5.08, r4=  5.58,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 67 
# atom 1:           PHE 4 HA
# pseudoatom 2:     PHE 4 HD1

 &rst 
  iat= 76,  -1, 
  igr2= 82, 90, 0,
  r1=  0.00, r2=  0.48, r3=  5.80, r4=  6.30,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 68 
# atom 1:           PHE 4 HA
# pseudoatom 2:     PHE 4 HE1

 &rst 
  iat= 76,  -1, 
  igr2= 84, 88, 0,
  r1=  1.26, r2=  1.76, r3=  7.08, r4=  7.58,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 69 
# atom 1:           PHE 4 HA
# atom 2:           TRP 5 H

 &rst 
  iat= 76,  94, 
  r1=  2.06, r2=  2.56, r3=  3.56, r4=  4.06,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 70 
# pseudoatom 1:     PHE 4 HB2
# pseudoatom 2:     PHE 4 HD1

 &rst 
  iat= -1,  -1, 
  igr1= 78, 79, 0,
  igr2= 82, 90, 0,
  r1=  0.00, r2=  0.00, r3=  6.29, r4=  6.79,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 71 
# pseudoatom 1:     PHE 4 HB2
# pseudoatom 2:     PHE 4 HE1

 &rst 
  iat= -1,  -1, 
  igr1= 78, 79, 0,
  igr2= 84, 88, 0,
  r1=  0.47, r2=  0.97, r3=  8.07, r4=  8.57,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 72 
# pseudoatom 1:     PHE 4 HB2
# atom 2:           TRP 5 HE3

 &rst 
  iat= -1,  113, 
  igr1= 78, 79, 0,
  r1=  2.22, r2=  2.72, r3=  5.78, r4=  6.28,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 73 
# pseudoatom 1:     PHE 4 HD1
# atom 2:           TRP 3 HD1

 &rst 
  iat= -1,  58, 
  igr1= 82, 90, 0,
  r1=  0.96, r2=  1.46, r3=  6.78, r4=  7.28,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 74 
# pseudoatom 1:     PHE 4 HD1
# atom 2:           TRP 3 HE3

 &rst 
  iat= -1,  69, 
  igr1= 82, 90, 0,
  r1=  0.40, r2=  0.90, r3=  6.22, r4=  6.72,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 75 
# pseudoatom 1:     PHE 4 HD1
# atom 2:           TRP 3 HZ2

 &rst 
  iat= -1,  63, 
  igr1= 82, 90, 0,
  r1=  1.04, r2=  1.54, r3=  6.86, r4=  7.36,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 76 
# pseudoatom 1:     PHE 4 HD1
# atom 2:           TRP 3 HZ3

 &rst 
  iat= -1,  67, 
  igr1= 82, 90, 0,
  r1=  1.39, r2=  1.89, r3=  7.21, r4=  7.71,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 77 
# pseudoatom 1:     PHE 4 HD1
# atom 2:           TRP 5 H

 &rst 
  iat= -1,  94, 
  igr1= 82, 90, 0,
  r1=  1.02, r2=  1.52, r3=  6.84, r4=  7.34,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 78 
# pseudoatom 1:     PHE 4 HD1
# pseudoatom 2:     TRP 5 HB2

 &rst 
  iat= -1,  -1, 
  igr1= 82, 90, 0,
  igr2= 98, 99, 0,
  r1=  0.00, r2=  0.00, r3=  7.31, r4=  7.81,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 79 
# pseudoatom 1:     PHE 4 HD1
# atom 2:           TRP 5 HE3

 &rst 
  iat= -1,  113, 
  igr1= 82, 90, 0,
  r1=  0.15, r2=  0.65, r3=  5.97, r4=  6.47,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 80 
# pseudoatom 1:     PHE 4 HD1
# atom 2:           TRP 5 HZ3

 &rst 
  iat= -1,  111, 
  igr1= 82, 90, 0,
  r1=  0.74, r2=  1.24, r3=  6.56, r4=  7.06,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 81 
# pseudoatom 1:     PHE 4 HE1
# pseudoatom 2:     TRP 5 HB2

 &rst 
  iat= -1,  -1, 
  igr1= 84, 88, 0,
  igr2= 98, 99, 0,
  r1=  0.00, r2=  0.26, r3=  8.22, r4=  8.72,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 82 
# atom 1:           TRP 5 HA
# pseudoatom 2:     PHE 4 HD1

 &rst 
  iat= 96,  -1, 
  igr2= 82, 90, 0,
  r1=  1.34, r2=  1.84, r3=  7.16, r4=  7.66,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 83 
# atom 1:           TRP 5 HA
# atom 2:           TRP 5 H

 &rst 
  iat= 96,  94, 
  r1=  1.90, r2=  2.40, r3=  3.40, r4=  3.90,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 84 
# atom 1:           TRP 5 HA
# pseudoatom 2:     TRP 5 HB2

 &rst 
  iat= 96,  -1, 
  igr2= 98, 99, 0,
  r1=  0.81, r2=  1.31, r3=  4.13, r4=  4.63,
  rk2= 20, rk3= 20,
 &end 


# distance restraint 88 
# pseudoatom 1:     TRP 5 HB2
# atom 2:           TRP 5 HD1

 &rst 
  iat= -1,  102, 
  igr1= 98, 99, 0,
  r1=  0.98, r2=  1.48, r3=  4.66, r4=  5.16,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 89 
# pseudoatom 1:     TRP 5 HB2
# atom 2:           TRP 5 HE3

 &rst 
  iat= -1,  113, 
  igr1= 98, 99, 0,
  r1=  0.82, r2=  1.32, r3=  4.47, r4=  4.97,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 90 
# pseudoatom 1:     TRP 5 HB2
# atom 2:           ARG 6 H

 &rst 
  iat= -1,  118, 
  igr1= 98, 99, 0,
  r1=  1.10, r2=  1.60, r3=  4.54, r4=  5.04,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 91 
# atom 1:           TRP 5 HD1
# atom 2:           TRP 5 HE1

 &rst 
  iat= 102,  104, 
  r1=  1.49, r2=  1.99, r3=  3.04, r4=  3.54,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 92 
# atom 1:           TRP 5 HD1
# atom 2:           ARG 6 H

 &rst 
  iat= 102,  118, 
  r1=  2.73, r2=  3.23, r3=  5.00, r4=  5.50,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 93 
# atom 1:           TRP 5 HD1
# pseudoatom 2:     ARG 6 HB2

 &rst 
  iat= 102,  -1, 
  igr2= 122, 123, 0,
  r1=  1.63, r2=  2.13, r3=  6.08, r4=  6.58,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 94 
# atom 1:           TRP 5 HD1
# pseudoatom 2:     ARG 6 HG2

 &rst 
  iat= 102,  -1, 
  igr2= 125, 126, 0,
  r1=  1.76, r2=  2.26, r3=  5.99, r4=  6.49,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 95 
# atom 1:           TRP 5 HE1
# atom 2:           TRP 5 HZ2

 &rst 
  iat= 104,  107, 
  r1=  1.76, r2=  2.26, r3=  3.41, r4=  3.91,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 96 
# atom 1:           TRP 5 HE3
# pseudoatom 2:     PHE 4 HE1

 &rst 
  iat= 113,  -1, 
  igr2= 84, 88, 0,
  r1=  0.67, r2=  1.17, r3=  6.49, r4=  6.99,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 97 
# atom 1:           TRP 5 HE3
# atom 2:           TRP 5 HZ3

 &rst 
  iat= 113,  111, 
  r1=  1.43, r2=  1.93, r3=  3.00, r4=  3.50,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 98 
# atom 1:           TRP 5 HH2
# atom 2:           TRP 5 HZ2

 &rst 
  iat= 109,  107, 
  r1=  1.30, r2=  1.80, r3=  2.80, r4=  3.30,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 99 
# atom 1:           ARG 6 H
# atom 2:           TRP 5 HE3

 &rst 
  iat= 118,  113, 
  r1=  3.95, r2=  4.45, r3=  5.45, r4=  5.95,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 100 
# atom 1:           ARG 6 H
# atom 2:           ARG 6 HA

 &rst 
  iat= 118,  120, 
  r1=  1.62, r2=  2.12, r3=  3.45, r4=  3.95,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 101 
# atom 1:           ARG 6 H
# pseudoatom 2:     ARG 6 HB2

 &rst 
  iat= 118,  -1, 
  igr2= 122, 123, 0,
  r1=  1.19, r2=  1.69, r3=  4.79, r4=  5.29,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 102 
# atom 1:           ARG 6 H
# pseudoatom 2:     ARG 6 HG2

 &rst 
  iat= 118,  -1, 
  igr2= 125, 126, 0,
  r1=  1.52, r2=  2.02, r3=  5.98, r4=  6.48,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 103 
# atom 1:           ARG 6 HA
# atom 2:           TRP 5 HD1

 &rst 
  iat= 120,  102, 
  r1=  3.39, r2=  3.89, r3=  4.89, r4=  5.39,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 104 
# atom 1:           ARG 6 HA
# pseudoatom 2:     ARG 6 HB2

 &rst 
  iat= 120,  -1, 
  igr2= 122, 123, 0,
  r1=  0.79, r2=  1.29, r3=  4.46, r4=  4.96,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 105 
# atom 1:           ARG 6 HA
# pseudoatom 2:     ARG 6 HD2

 &rst 
  iat= 120,  -1, 
  igr2= 128, 129, 0,
  r1=  1.59, r2=  2.09, r3=  7.21, r4=  7.71,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 106 
# atom 1:           ARG 6 HA
# pseudoatom 2:     ARG 6 HG2

 &rst 
  iat= 120,  -1, 
  igr2= 125, 126, 0,
  r1=  1.25, r2=  1.75, r3=  4.79, r4=  5.29,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 107 
# pseudoatom 1:     ARG 6 HB2
# atom 2:           TRP 5 HE3

 &rst 
  iat= -1,  113, 
  igr1= 122, 123, 0,
  r1=  2.53, r2=  3.03, r3=  5.81, r4=  6.31,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 108 
# pseudoatom 1:     ARG 6 HB2
# pseudoatom 2:     ARG 6 HD2

 &rst 
  iat= -1,  -1, 
  igr1= 122, 123, 0,
  igr2= 128, 129, 0,
  r1=  0.22, r2=  0.72, r3=  5.56, r4=  6.06,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 109 
# pseudoatom 1:     ARG 6 HB2
# pseudoatom 2:     ARG 6 HG2

 &rst 
  iat= -1,  -1, 
  igr1= 122, 123, 0,
  igr2= 125, 126, 0,
  r1=  0.00, r2=  0.50, r3=  5.29, r4=  5.79,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 110 
# pseudoatom 1:     ARG 6 HD2
# atom 2:           TRP 5 HD1

 &rst 
  iat= -1,  102, 
  igr1= 128, 129, 0,
  r1=  1.54, r2=  2.04, r3=  5.40, r4=  5.90,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 111 
# pseudoatom 1:     ARG 6 HD2
# atom 2:           TRP 5 HE1

 &rst 
  iat= -1,  104, 
  igr1= 128, 129, 0,
  r1=  2.61, r2=  3.11, r3=  6.47, r4=  6.97,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 112 
# pseudoatom 1:     ARG 6 HD2
# atom 2:           TRP 5 HZ2

 &rst 
  iat= -1,  107, 
  igr1= 128, 129, 0,
  r1=  1.54, r2=  2.04, r3=  4.95, r4=  5.45,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 113 
# pseudoatom 1:     ARG 6 HD2
# pseudoatom 2:     ARG 6 HG2

 &rst 
  iat= -1,  -1, 
  igr1= 128, 129, 0,
  igr2= 125, 126, 0,
  r1=  0.19, r2=  0.69, r3=  5.34, r4=  5.84,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 114 
# pseudoatom 1:     ARG 6 HG2
# atom 2:           TRP 5 HE1

 &rst 
  iat= -1,  104, 
  igr1= 125, 126, 0,
  r1=  2.31, r2=  2.81, r3=  6.40, r4=  6.90,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 115 
# pseudoatom 1:     ARG 6 HG2
# atom 2:           ARG 1 H

 &rst 
  iat= -1,  2, 
  igr1= 125, 126, 0,
  r1=  1.80, r2=  2.30, r3=  5.08, r4=  5.58,
  rk2= 20, rk3= 20,
 &end 
##########################################################################
#
# distance restraint 4 
# atom 1:           ARG 1 H
# atom 2:           TRP 5 HD1

 &rst 
  iat= 2,  102, 
  r1=  4.13, r2=  4.63, r3=  5.83, r4=  6.23,
  rk2= 50, rk3= 50,
 &end 

# distance restraint 8 
# atom 1:           ARG 1 HA
# atom 2:           ARG 1 H

 &rst 
  iat= 4,  2, 
  r1=  1.70, r2=  2.20, r3=  3.40, r4=  3.90,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 12 
# atom 1:           ARG 1 HA
# atom 2:           ARG 2 H

 &rst 
  iat= 4,  26, 
  r1=  1.79, r2=  2.29, r3=  3.29, r4=  3.79,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 23 
# atom 1:           ARG 2 HA
# atom 2:           ARG 2 H

 &rst 
  iat= 28,  26, 
  r1=  1.73, r2=  2.23, r3=  3.53, r4=  4.03,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 27 
# atom 1:           ARG 2 HA
# atom 2:           TRP 3 HD1

 &rst 
  iat= 28,  58, 
  r1=  3.24, r2=  3.74, r3=  5.04, r4=  5.34,
  rk2= 50, rk3= 50,
 &end 

# distance restraint 42 
# atom 1:           TRP 3 H
# atom 2:           TRP 3 HD1

 &rst 
  iat= 50,  58, 
  r1=  2.29, r2=  2.79, r3=  4.87, r4=  5.37,
  rk2= 50, rk3= 50,
 &end 

# distance restraint 85 
# atom 1:           TRP 5 HA
# atom 2:           TRP 5 HD1

 &rst 
  iat= 96,  102, 
  r1=  1.87, r2=  2.37, r3=  4.17, r4=  4.67,
  rk2= 50, rk3= 50,
 &end 

# distance restraint 86 
# atom 1:           TRP 5 HA
# atom 2:           TRP 5 HE3

 &rst 
  iat= 96,  113, 
  r1=  2.03, r2=  2.53, r3=  4.83, r4=  5.33,
  rk2= 50, rk3= 50,
 &end 

# distance restraint 48 
# atom 1:           TRP 3 HA
# atom 2:           TRP 3 HE3

 &rst 
  iat= 52,  69, 
  r1=  2.31, r2=  2.81, r3=  4.51, r4=  5.01,
  rk2= 20, rk3= 20,
 &end 
# distance restraint 5 
# atom 1:           ARG 1 H
# atom 2:           ARG 6 H

 &rst 
  iat= 2,  118, 
  r1=  2.66, r2=  2.96, r3=  3.5, r4=  3.9,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 3 
# atom 1:           ARG 1 H
# atom 2:           ARG 2 H

 &rst 
  iat= 2,  26, 
  r1=  3.3, r2=  3.45, r3=  4.47, r4=  4.57,
  rk2= 200, rk3= 20,
 &end 


# distance restraint 87 
# atom 1:           TRP 5 HA
# atom 2:           ARG 6 H

 &rst 
  iat= 96,  118, 
  r1=  1.66, r2=  2.16, r3=  3.66, r4=  4.16,
  rk2= 20, rk3= 20,
 &end 

# distance restraint 6 
# atom 1:           ARG 1 H
# atom 2:           ARG 6 HA

 &rst 
  iat= 2,  120, 
  r1=  2.39, r2=  2.59, r3=  4.04, r4=  4.54,
  rk2= 100, rk3= 20,
 &end 

##########################################################################
#
#  chirality for residue 1 atoms:  CA CG HB2 HB3
 &rst iat=3,8,6,7, 
   r1=10., r2=60., r3=80., r4=130., rk2 = 100., rk3=100.,  &end
#
#  chirality for residue 1 atoms:  CB CD HG2 HG3
 &rst iat=5,11,9,10, &end
#
#  chirality for residue 1 atoms:  CG NE HD2 HD3
 &rst iat=8,14,12,13, &end
#
#  chirality for residue 1 atoms:  N C HA CB
 &rst iat=1,23,4,5, &end
#
#  chirality for residue 2 atoms:  CA CG HB2 HB3
 &rst iat=27,32,30,31, &end
#
#  chirality for residue 2 atoms:  CB CD HG2 HG3
 &rst iat=29,35,33,34, &end
#
#  chirality for residue 2 atoms:  CG NE HD2 HD3
 &rst iat=32,38,36,37, &end
#
#  chirality for residue 2 atoms:  N C HA CB
 &rst iat=25,47,28,29, &end
#
#  chirality for residue 3 atoms:  CA CG HB2 HB3
 &rst iat=51,56,54,55, &end
#
#  chirality for residue 3 atoms:  N C HA CB
 &rst iat=49,71,52,53, &end
#
#  chirality for residue 4 atoms:  CA CG HB2 HB3
 &rst iat=75,80,78,79, &end
#
#  chirality for residue 4 atoms:  N C HA CB
 &rst iat=73,91,76,77, &end
#
#  chirality for residue 5 atoms:  CA CG HB2 HB3
 &rst iat=95,100,98,99, &end
#
#  chirality for residue 5 atoms:  N C HA CB
 &rst iat=93,115,96,97, &end
#
#  chirality for residue 6 atoms:  CA CG HB2 HB3
 &rst iat=119,124,122,123, &end
#
#  chirality for residue 6 atoms:  CB CD HG2 HG3
 &rst iat=121,127,125,126, &end
#
#  chirality for residue 6 atoms:  CG NE HD2 HD3
 &rst iat=124,130,128,129, &end
#
#  chirality for residue 6 atoms:  N C HA CB
 &rst iat=117,139,120,121, &end
#
#  trans-omega constraint for residue 1
 &rst iat=3,1,139,119, 
   r1=150., r2=170., r3=190., r4=210., rk2 = 50., rk3=50.,  &end
#
#  trans-omega constraint for residue 2
 &rst iat=27,25,23,3,  &end
#
#  trans-omega constraint for residue 3
 &rst iat=51,49,47,27, &end
#
#  trans-omega constraint for residue 4
 &rst iat=75,73,71,51, &end
#
#  trans-omega constraint for residue 5
 &rst iat=95,93,91,75, &end
#
#  trans-omega constraint for residue 6
 &rst iat=119,117,115,95, &end

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    HA   ARG   1           HA       ARG   1  -1.410   1.209   2.915
    2    HE   ARG   1           HE       ARG   1  -2.694   4.046  -0.906
    3    H1   ARG   1           1H       ARG   1   1.253   1.044   1.546
    4    HB2  ARG   1           1HB      ARG   1  -0.734   0.178   0.135
    5    HB3  ARG   1           2HB      ARG   1  -2.316   0.008   0.905
    6    HG2  ARG   1           1HG      ARG   1  -2.561   2.456   1.037
    7    HG3  ARG   1           2HG      ARG   1  -0.992   2.674   0.243
    8    HD2  ARG   1           1HD      ARG   1  -1.779   1.538  -1.758
    9    HD3  ARG   1           2HD      ARG   1  -3.370   1.277  -1.000
   10   HH11  ARG   1          1HH1      ARG   1  -3.704   1.593  -3.283
   11   HH12  ARG   1          2HH1      ARG   1  -4.460   2.772  -4.331
   12   HH21  ARG   1          1HH2      ARG   1  -3.686   5.535  -2.293
   13   HH22  ARG   1          2HH2      ARG   1  -4.447   4.997  -3.772
   14    H    ARG   2           H        ARG   2  -2.407  -1.131   2.468
   15    HA   ARG   2           HA       ARG   2  -2.213  -2.633   4.496
   16    HE   ARG   2           HE       ARG   2  -4.552  -5.942   1.719
   17    HB2  ARG   2           1HB      ARG   2  -2.354  -3.740   1.668
   18    HB3  ARG   2           2HB      ARG   2  -2.792  -4.646   3.119
   19    HG2  ARG   2           1HG      ARG   2  -4.588  -3.048   3.639
   20    HG3  ARG   2           2HG      ARG   2  -4.136  -2.047   2.252
   21    HD2  ARG   2           1HD      ARG   2  -6.070  -3.425   1.690
   22    HD3  ARG   2           2HD      ARG   2  -4.678  -3.866   0.702
   23   HH11  ARG   2          1HH2      ARG   2  -7.023  -4.017   3.431
   24   HH12  ARG   2          2HH2      ARG   2  -7.622  -5.402   4.315
   25   HH21  ARG   2          1HH1      ARG   2  -5.361  -7.687   2.890
   26   HH22  ARG   2          2HH1      ARG   2  -6.686  -7.469   4.010
   27    H    TRP   3           H        TRP   3   0.079  -3.504   1.831
   28    HA   TRP   3           HA       TRP   3   1.956  -4.707   3.745
   29    HD1  TRP   3           HD1      TRP   3  -1.736  -6.597   2.370
   30    HE1  TRP   3           HE1      TRP   3  -2.763  -6.815   0.055
   31    HE3  TRP   3           HE3      TRP   3   2.546  -6.294  -0.443
   32    HZ2  TRP   3           HZ2      TRP   3  -1.864  -6.780  -2.697
   33    HZ3  TRP   3           HZ3      TRP   3   2.416  -6.381  -2.903
   34    HH2  TRP   3           HH2      TRP   3   0.225  -6.615  -4.046
   35    HB2  TRP   3           1HB      TRP   3   1.970  -6.823   2.318
   36    HB3  TRP   3           2HB      TRP   3   0.596  -6.584   3.371
   37    H    PHE   4           H        PHE   4   1.558  -2.520   1.487
   38    HA   PHE   4           HA       PHE   4   4.197  -2.832   0.203
   39    HD1  PHE   4           HD1      PHE   4   0.169  -3.691  -0.282
   40    HD2  PHE   4           HD2      PHE   4   1.889  -0.691  -2.861
   41    HE1  PHE   4           HE1      PHE   4  -2.096  -2.870  -0.840
   42    HE2  PHE   4           HE2      PHE   4  -0.381   0.120  -3.420
   43    HZ   PHE   4           HZ       PHE   4  -2.379  -0.970  -2.420
   44    HB2  PHE   4           1HB      PHE   4   3.276  -2.419  -1.992
   45    HB3  PHE   4           2HB      PHE   4   2.571  -3.858  -1.317
   46    H    TRP   5           H        TRP   5   3.939  -0.618  -1.478
   47    HA   TRP   5           HA       TRP   5   4.699   1.576  -0.025
   48    HD1  TRP   5           HD1      TRP   5   5.345   4.191  -1.257
   49    HE1  TRP   5           HE1      TRP   5   4.245   6.348  -2.084
   50    HE3  TRP   5           HE3      TRP   5   1.213   2.138  -3.355
   51    HZ2  TRP   5           HZ2      TRP   5   1.748   7.088  -3.399
   52    HZ3  TRP   5           HZ3      TRP   5  -0.607   3.579  -4.238
   53    HH2  TRP   5           HH2      TRP   5  -0.340   6.051  -4.277
   54    HB2  TRP   5           1HB      TRP   5   5.115   1.587  -2.307
   55    HB3  TRP   5           2HB      TRP   5   3.458   1.175  -2.728
   56    H    ARG   6           H        ARG   6   3.755   2.844   1.387
   57    HA   ARG   6           HA       ARG   6   2.365   3.914   2.703
   58    HE   ARG   6           HE       ARG   6   3.835   7.889   0.171
   59    HB2  ARG   6           1HB      ARG   6   1.044   4.465   0.028
   60    HB3  ARG   6           2HB      ARG   6   0.511   5.240   1.515
   61    HG2  ARG   6           1HG      ARG   6   2.774   6.171   1.888
   62    HG3  ARG   6           2HG      ARG   6   3.308   5.449   0.362
   63    HD2  ARG   6           1HD      ARG   6   1.395   6.707  -0.771
   64    HD3  ARG   6           2HD      ARG   6   1.129   7.548   0.764
   65   HH11  ARG   6          1HH1      ARG   6   0.747   8.751  -1.382
   66   HH12  ARG   6          2HH1      ARG   6   1.421  10.144  -2.196
   67   HH21  ARG   6          1HH2      ARG   6   4.669   9.711  -0.915
   68   HH22  ARG   6          2HH2      ARG   6   3.630  10.683  -1.933
  Start of MODEL    2
    1    HA   ARG   1           HA       ARG   1  -0.129   0.586   3.974
    2    HE   ARG   1           HE       ARG   1  -5.116   3.078   0.988
    3    H1   ARG   1           1H       ARG   1  -0.505   1.443   1.176
    4    HB2  ARG   1           1HB      ARG   1  -2.290   0.991   4.662
    5    HB3  ARG   1           2HB      ARG   1  -1.789   2.477   3.889
    6    HG2  ARG   1           1HG      ARG   1  -3.639   0.377   2.677
    7    HG3  ARG   1           2HG      ARG   1  -4.140   1.860   3.470
    8    HD2  ARG   1           1HD      ARG   1  -2.966   3.193   1.740
    9    HD3  ARG   1           2HD      ARG   1  -2.552   1.698   0.875
   10   HH11  ARG   1          1HH1      ARG   1  -3.626  -0.095   0.352
   11   HH12  ARG   1          2HH1      ARG   1  -4.981  -0.647  -0.608
   12   HH21  ARG   1          1HH2      ARG   1  -6.842   2.313  -0.261
   13   HH22  ARG   1          2HH2      ARG   1  -6.788   0.708  -0.951
   14    H    ARG   2           H        ARG   2  -1.879  -1.135   4.454
   15    HA   ARG   2           HA       ARG   2  -2.573  -3.239   4.319
   16    HE   ARG   2           HE       ARG   2  -5.362  -5.103   1.523
   17    HB2  ARG   2           1HB      ARG   2  -2.038  -3.244   1.323
   18    HB3  ARG   2           2HB      ARG   2  -2.771  -4.530   2.268
   19    HG2  ARG   2           1HG      ARG   2  -4.680  -3.117   2.854
   20    HG3  ARG   2           2HG      ARG   2  -3.948  -1.746   2.006
   21    HD2  ARG   2           1HD      ARG   2  -5.615  -2.736   0.568
   22    HD3  ARG   2           2HD      ARG   2  -4.010  -3.004  -0.120
   23   HH11  ARG   2          1HH2      ARG   2  -3.962  -4.190  -1.634
   24   HH12  ARG   2          2HH2      ARG   2  -4.093  -5.816  -2.263
   25   HH21  ARG   2          1HH1      ARG   2  -5.503  -7.175   0.654
   26   HH22  ARG   2          2HH1      ARG   2  -4.958  -7.494  -0.977
   27    H    TRP   3           H        TRP   3   0.142  -3.123   1.945
   28    HA   TRP   3           HA       TRP   3   2.011  -4.453   3.709
   29    HD1  TRP   3           HD1      TRP   3  -1.555  -6.451   2.105
   30    HE1  TRP   3           HE1      TRP   3  -2.406  -6.755  -0.270
   31    HE3  TRP   3           HE3      TRP   3   2.904  -6.076  -0.395
   32    HZ2  TRP   3           HZ2      TRP   3  -1.306  -6.799  -2.952
   33    HZ3  TRP   3           HZ3      TRP   3   2.965  -6.263  -2.856
   34    HH2  TRP   3           HH2      TRP   3   0.873  -6.616  -4.147
   35    HB2  TRP   3           1HB      TRP   3   2.174  -6.525   2.274
   36    HB3  TRP   3           2HB      TRP   3   0.736  -6.409   3.255
   37    H    PHE   4           H        PHE   4   1.391  -2.351   1.261
   38    HA   PHE   4           HA       PHE   4   3.985  -2.782  -0.140
   39    HD1  PHE   4           HD1      PHE   4   1.372   0.257  -1.294
   40    HD2  PHE   4           HD2      PHE   4   0.001  -3.823  -1.560
   41    HE1  PHE   4           HE1      PHE   4  -0.944   1.051  -1.596
   42    HE2  PHE   4           HE2      PHE   4  -2.315  -3.018  -1.862
   43    HZ   PHE   4           HZ       PHE   4  -2.788  -0.580  -1.926
   44    HB2  PHE   4           1HB      PHE   4   2.862  -1.893  -2.150
   45    HB3  PHE   4           2HB      PHE   4   2.279  -3.423  -1.583
   46    H    TRP   5           H        TRP   5   3.864  -0.394  -1.618
   47    HA   TRP   5           HA       TRP   5   5.523   1.213  -0.177
   48    HD1  TRP   5           HD1      TRP   5   3.452   4.376  -1.981
   49    HE1  TRP   5           HE1      TRP   5   1.230   4.570  -3.203
   50    HE3  TRP   5           HE3      TRP   5   3.198  -0.358  -3.913
   51    HZ2  TRP   5           HZ2      TRP   5  -0.595   2.804  -4.586
   52    HZ3  TRP   5           HZ3      TRP   5   1.176  -1.087  -5.139
   53    HH2  TRP   5           HH2      TRP   5  -0.731   0.469  -5.467
   54    HB2  TRP   5           1HB      TRP   5   5.446   2.666  -2.030
   55    HB3  TRP   5           2HB      TRP   5   5.159   1.058  -2.670
   56    H    ARG   6           H        ARG   6   2.152   1.213   0.301
   57    HA   ARG   6           HA       ARG   6   2.170   3.874   1.655
   58    HE   ARG   6           HE       ARG   6  -2.439   3.429  -0.309
   59    HB2  ARG   6           1HB      ARG   6   1.262   4.134  -0.578
   60    HB3  ARG   6           2HB      ARG   6   0.120   2.813  -0.317
   61    HG2  ARG   6           1HG      ARG   6  -0.969   4.218   1.487
   62    HG3  ARG   6           2HG      ARG   6   0.199   5.501   1.138
   63    HD2  ARG   6           1HD      ARG   6  -1.885   5.971  -0.042
   64    HD3  ARG   6           2HD      ARG   6  -0.609   5.591  -1.209
   65   HH11  ARG   6          1HH2      ARG   6  -1.482   5.607  -2.965
   66   HH12  ARG   6          2HH2      ARG   6  -2.274   4.631  -4.180
   67   HH21  ARG   6          1HH1      ARG   6  -3.431   2.200  -1.913
   68   HH22  ARG   6          2HH1      ARG   6  -3.374   2.708  -3.586
  Start of MODEL    3
    1    HA   ARG   1           HA       ARG   1  -1.250   1.153   3.794
    2    HE   ARG   1           HE       ARG   1  -4.363   2.155  -0.006
    3    H1   ARG   1           1H       ARG   1  -0.568   1.785   1.012
    4    HB2  ARG   1           1HB      ARG   1  -2.851   0.674   1.248
    5    HB3  ARG   1           2HB      ARG   1  -3.414   0.567   2.902
    6    HG2  ARG   1           1HG      ARG   1  -4.261   2.606   2.393
    7    HG3  ARG   1           2HG      ARG   1  -2.716   3.096   3.078
    8    HD2  ARG   1           1HD      ARG   1  -3.167   4.376   1.065
    9    HD3  ARG   1           2HD      ARG   1  -1.805   3.299   0.746
   10   HH11  ARG   1          1HH1      ARG   1  -1.745   4.283  -1.158
   11   HH12  ARG   1          2HH1      ARG   1  -2.100   3.976  -2.843
   12   HH21  ARG   1          1HH2      ARG   1  -4.775   1.785  -2.204
   13   HH22  ARG   1          2HH2      ARG   1  -3.805   2.567  -3.431
   14    H    ARG   2           H        ARG   2  -2.294  -0.925   4.176
   15    HA   ARG   2           HA       ARG   2  -2.339  -3.107   4.537
   16    HE   ARG   2           HE       ARG   2  -4.694  -5.462   1.899
   17    HB2  ARG   2           1HB      ARG   2  -2.104  -3.186   1.513
   18    HB3  ARG   2           2HB      ARG   2  -2.580  -4.544   2.535
   19    HG2  ARG   2           1HG      ARG   2  -4.576  -3.372   3.299
   20    HG3  ARG   2           2HG      ARG   2  -4.098  -1.906   2.431
   21    HD2  ARG   2           1HD      ARG   2  -5.811  -3.111   1.183
   22    HD3  ARG   2           2HD      ARG   2  -4.290  -3.045   0.284
   23   HH11  ARG   2          1HH1      ARG   2  -5.134  -4.019  -1.332
   24   HH12  ARG   2          2HH1      ARG   2  -5.235  -5.575  -2.123
   25   HH21  ARG   2          1HH2      ARG   2  -4.836  -7.452   0.824
   26   HH22  ARG   2          2HH2      ARG   2  -5.068  -7.506  -0.909
   27    H    TRP   3           H        TRP   3   0.062  -3.326   1.861
   28    HA   TRP   3           HA       TRP   3   2.091  -4.488   3.641
   29    HD1  TRP   3           HD1      TRP   3  -1.531  -6.604   2.275
   30    HE1  TRP   3           HE1      TRP   3  -2.573  -6.806  -0.033
   31    HE3  TRP   3           HE3      TRP   3   2.673  -5.878  -0.577
   32    HZ2  TRP   3           HZ2      TRP   3  -1.725  -6.595  -2.793
   33    HZ3  TRP   3           HZ3      TRP   3   2.513  -5.876  -3.038
   34    HH2  TRP   3           HH2      TRP   3   0.326  -6.222  -4.161
   35    HB2  TRP   3           1HB      TRP   3   2.165  -6.564   2.185
   36    HB3  TRP   3           2HB      TRP   3   0.792  -6.422   3.256
   37    H    PHE   4           H        PHE   4   1.437  -2.352   1.282
   38    HA   PHE   4           HA       PHE   4   3.900  -2.838  -0.321
   39    HD1  PHE   4           HD2      PHE   4   1.344   0.397  -1.213
   40    HD2  PHE   4           HD1      PHE   4  -0.230  -3.615  -1.225
   41    HE1  PHE   4           HE2      PHE   4  -0.945   1.297  -1.097
   42    HE2  PHE   4           HE1      PHE   4  -2.526  -2.708  -1.119
   43    HZ   PHE   4           HZ       PHE   4  -2.897  -0.249  -1.057
   44    HB2  PHE   4           1HB      PHE   4   2.643  -1.762  -2.181
   45    HB3  PHE   4           2HB      PHE   4   2.042  -3.298  -1.655
   46    H    TRP   5           H        TRP   5   3.707  -0.347  -1.671
   47    HA   TRP   5           HA       TRP   5   5.512   1.180  -0.291
   48    HD1  TRP   5           HD1      TRP   5   3.465   4.484  -1.842
   49    HE1  TRP   5           HE1      TRP   5   1.175   4.847  -2.887
   50    HE3  TRP   5           HE3      TRP   5   2.782  -0.157  -3.963
   51    HZ2  TRP   5           HZ2      TRP   5  -0.789   3.288  -4.330
   52    HZ3  TRP   5           HZ3      TRP   5   0.681  -0.678  -5.120
   53    HH2  TRP   5           HH2      TRP   5  -1.123   1.019  -5.302
   54    HB2  TRP   5           1HB      TRP   5   5.327   2.688  -2.070
   55    HB3  TRP   5           2HB      TRP   5   4.934   1.127  -2.762
   56    H    ARG   6           H        ARG   6   2.171   1.124   0.497
   57    HA   ARG   6           HA       ARG   6   2.430   3.485   2.211
   58    HE   ARG   6           HE       ARG   6  -1.924   7.024   1.425
   59    HB2  ARG   6           1HB      ARG   6   1.778   4.371  -0.012
   60    HB3  ARG   6           2HB      ARG   6   0.320   3.389   0.010
   61    HG2  ARG   6           1HG      ARG   6  -0.411   4.629   2.093
   62    HG3  ARG   6           2HG      ARG   6   1.096   5.560   2.037
   63    HD2  ARG   6           1HD      ARG   6   0.453   6.438  -0.213
   64    HD3  ARG   6           2HD      ARG   6  -1.057   5.531  -0.120
   65   HH11  ARG   6          1HH1      ARG   6   1.493   7.878   0.840
   66   HH12  ARG   6          2HH1      ARG   6   1.329   9.442   1.603
   67   HH21  ARG   6          1HH2      ARG   6  -2.073   9.057   2.398
   68   HH22  ARG   6          2HH2      ARG   6  -0.675  10.103   2.480
  Start of MODEL    4
    1    HA   ARG   1           HA       ARG   1   0.524   0.583   4.267
    2    HE   ARG   1           HE       ARG   1   0.242   5.640   5.042
    3    H1   ARG   1           1H       ARG   1   1.490   1.796   2.701
    4    HB2  ARG   1           1HB      ARG   1  -2.131   1.790   3.397
    5    HB3  ARG   1           2HB      ARG   1  -1.823   0.896   4.870
    6    HG2  ARG   1           1HG      ARG   1  -1.822   3.079   5.568
    7    HG3  ARG   1           2HG      ARG   1  -0.111   2.659   5.523
    8    HD2  ARG   1           1HD      ARG   1   0.215   3.954   3.495
    9    HD3  ARG   1           2HD      ARG   1  -1.528   4.142   3.260
   10   HH11  ARG   1          1HH1      ARG   1  -3.168   4.857   4.350
   11   HH12  ARG   1          2HH1      ARG   1  -3.762   6.296   5.147
   12   HH21  ARG   1          1HH2      ARG   1  -0.579   7.488   6.051
   13   HH22  ARG   1          2HH2      ARG   1  -2.303   7.778   6.105
   14    H    ARG   2           H        ARG   2  -1.321  -1.054   4.713
   15    HA   ARG   2           HA       ARG   2  -2.417  -2.957   4.405
   16    HE   ARG   2           HE       ARG   2  -3.770  -1.303   4.721
   17    HB2  ARG   2           1HB      ARG   2  -2.067  -2.720   1.398
   18    HB3  ARG   2           2HB      ARG   2  -3.140  -3.800   2.252
   19    HG2  ARG   2           1HG      ARG   2  -3.419  -0.756   2.340
   20    HG3  ARG   2           2HG      ARG   2  -4.204  -1.804   1.170
   21    HD2  ARG   2           1HD      ARG   2  -5.813  -1.343   2.844
   22    HD3  ARG   2           2HD      ARG   2  -5.331  -3.036   3.029
   23   HH11  ARG   2          1HH1      ARG   2  -6.984  -2.824   4.512
   24   HH12  ARG   2          2HH1      ARG   2  -7.199  -2.851   6.247
   25   HH21  ARG   2          1HH2      ARG   2  -4.092  -1.365   6.968
   26   HH22  ARG   2          2HH2      ARG   2  -5.568  -2.027   7.630
   27    H    TRP   3           H        TRP   3   0.116  -3.033   1.862
   28    HA   TRP   3           HA       TRP   3   1.760  -4.950   3.265
   29    HD1  TRP   3           HD1      TRP   3  -2.160  -5.950   1.691
   30    HE1  TRP   3           HE1      TRP   3  -3.210  -5.742  -0.614
   31    HE3  TRP   3           HE3      TRP   3   2.116  -5.973  -1.134
   32    HZ2  TRP   3           HZ2      TRP   3  -2.317  -5.591  -3.369
   33    HZ3  TRP   3           HZ3      TRP   3   1.977  -5.804  -3.595
   34    HH2  TRP   3           HH2      TRP   3  -0.226  -5.612  -4.724
   35    HB2  TRP   3           1HB      TRP   3   1.502  -6.728   1.479
   36    HB3  TRP   3           2HB      TRP   3   0.174  -6.562   2.596
   37    H    PHE   4           H        PHE   4   1.478  -2.344   1.386
   38    HA   PHE   4           HA       PHE   4   4.092  -2.688   0.057
   39    HD1  PHE   4           HD2      PHE   4   0.058  -3.192  -0.624
   40    HD2  PHE   4           HD1      PHE   4   1.957   0.159  -2.557
   41    HE1  PHE   4           HE2      PHE   4  -2.161  -2.208  -1.096
   42    HE2  PHE   4           HE1      PHE   4  -0.267   1.109  -3.078
   43    HZ   PHE   4           HZ       PHE   4  -2.331  -0.051  -2.325
   44    HB2  PHE   4           1HB      PHE   4   3.249  -1.783  -2.025
   45    HB3  PHE   4           2HB      PHE   4   2.455  -3.279  -1.621
   46    H    TRP   5           H        TRP   5   4.358  -0.286  -1.133
   47    HA   TRP   5           HA       TRP   5   5.250   1.284   0.986
   48    HD1  TRP   5           HD1      TRP   5   4.469   4.577  -1.479
   49    HE1  TRP   5           HE1      TRP   5   3.261   4.983  -3.686
   50    HE3  TRP   5           HE3      TRP   5   4.731  -0.160  -3.400
   51    HZ2  TRP   5           HZ2      TRP   5   2.512   3.448  -6.032
   52    HZ3  TRP   5           HZ3      TRP   5   3.718  -0.667  -5.600
   53    HH2  TRP   5           HH2      TRP   5   2.615   1.119  -6.924
   54    HB2  TRP   5           1HB      TRP   5   6.085   2.722  -0.628
   55    HB3  TRP   5           2HB      TRP   5   6.078   1.156  -1.411
   56    H    ARG   6           H        ARG   6   2.039   1.164  -0.113
   57    HA   ARG   6           HA       ARG   6   1.365   3.808   1.063
   58    HE   ARG   6           HE       ARG   6  -2.130   3.623  -2.425
   59    HB2  ARG   6           1HB      ARG   6   1.439   3.583  -1.503
   60    HB3  ARG   6           2HB      ARG   6   0.016   2.559  -1.343
   61    HG2  ARG   6           1HG      ARG   6  -1.234   4.450  -0.334
   62    HG3  ARG   6           2HG      ARG   6   0.242   5.436  -0.356
   63    HD2  ARG   6           1HD      ARG   6  -1.085   6.055  -2.286
   64    HD3  ARG   6           2HD      ARG   6   0.350   5.183  -2.842
   65   HH11  ARG   6          1HH1      ARG   6   0.028   5.170  -4.808
   66   HH12  ARG   6          2HH1      ARG   6  -0.631   4.254  -6.144
   67   HH21  ARG   6          1HH2      ARG   6  -2.944   2.468  -4.184
   68   HH22  ARG   6          2HH2      ARG   6  -2.307   2.732  -5.790
  Start of MODEL    5
    1    HA   ARG   1           HA       ARG   1   0.612   0.443   4.257
    2    HE   ARG   1           HE       ARG   1  -3.168   4.091   3.418
    3    H1   ARG   1           1H       ARG   1   1.542   1.731   2.746
    4    HB2  ARG   1           1HB      ARG   1  -2.061   1.693   3.549
    5    HB3  ARG   1           2HB      ARG   1  -1.598   0.909   5.052
    6    HG2  ARG   1           1HG      ARG   1  -1.128   2.958   5.824
    7    HG3  ARG   1           2HG      ARG   1   0.365   2.820   4.917
    8    HD2  ARG   1           1HD      ARG   1  -0.511   4.926   4.283
    9    HD3  ARG   1           2HD      ARG   1  -0.920   3.888   2.928
   10   HH11  ARG   1          1HH1      ARG   1  -1.336   5.387   6.194
   11   HH12  ARG   1          2HH1      ARG   1  -2.769   6.027   6.965
   12   HH21  ARG   1          1HH2      ARG   1  -4.989   4.936   4.467
   13   HH22  ARG   1          2HH2      ARG   1  -4.821   5.772   5.994
   14    H    ARG   2           H        ARG   2  -1.392  -1.063   4.713
   15    HA   ARG   2           HA       ARG   2  -2.485  -2.973   4.419
   16    HE   ARG   2           HE       ARG   2  -5.159  -3.851   3.059
   17    HB2  ARG   2           1HB      ARG   2  -2.179  -2.708   1.408
   18    HB3  ARG   2           2HB      ARG   2  -3.228  -3.804   2.268
   19    HG2  ARG   2           1HG      ARG   2  -3.467  -0.765   2.203
   20    HG3  ARG   2           2HG      ARG   2  -4.493  -1.922   1.366
   21    HD2  ARG   2           1HD      ARG   2  -4.293  -1.574   4.390
   22    HD3  ARG   2           2HD      ARG   2  -5.606  -1.016   3.346
   23   HH11  ARG   2          1HH2      ARG   2  -6.736  -1.473   5.195
   24   HH12  ARG   2          2HH2      ARG   2  -7.881  -2.641   5.814
   25   HH21  ARG   2          1HH1      ARG   2  -6.662  -5.322   3.893
   26   HH22  ARG   2          2HH1      ARG   2  -7.839  -4.809   5.079
   27    H    TRP   3           H        TRP   3   0.102  -2.971   1.919
   28    HA   TRP   3           HA       TRP   3   1.689  -4.973   3.245
   29    HD1  TRP   3           HD1      TRP   3  -2.219  -5.881   1.596
   30    HE1  TRP   3           HE1      TRP   3  -3.243  -5.511  -0.702
   31    HE3  TRP   3           HE3      TRP   3   2.074  -5.888  -1.188
   32    HZ2  TRP   3           HZ2      TRP   3  -2.309  -5.115  -3.422
   33    HZ3  TRP   3           HZ3      TRP   3   1.978  -5.463  -3.626
   34    HH2  TRP   3           HH2      TRP   3  -0.201  -5.065  -4.750
   35    HB2  TRP   3           1HB      TRP   3   1.444  -6.678   1.383
   36    HB3  TRP   3           2HB      TRP   3   0.109  -6.552   2.495
   37    H    PHE   4           H        PHE   4   1.533  -2.253   1.535
   38    HA   PHE   4           HA       PHE   4   4.084  -2.646   0.104
   39    HD1  PHE   4           HD2      PHE   4   0.057  -3.171  -0.449
   40    HD2  PHE   4           HD1      PHE   4   1.825   0.191  -2.464
   41    HE1  PHE   4           HE2      PHE   4  -2.198  -2.280  -0.931
   42    HE2  PHE   4           HE1      PHE   4  -0.434   1.069  -2.967
   43    HZ   PHE   4           HZ       PHE   4  -2.451  -0.151  -2.185
   44    HB2  PHE   4           1HB      PHE   4   3.176  -1.727  -1.957
   45    HB3  PHE   4           2HB      PHE   4   2.421  -3.227  -1.521
   46    H    TRP   5           H        TRP   5   4.334  -0.304  -1.163
   47    HA   TRP   5           HA       TRP   5   5.347   1.442   0.756
   48    HD1  TRP   5           HD1      TRP   5   3.832   4.247  -1.991
   49    HE1  TRP   5           HE1      TRP   5   2.342   4.071  -4.066
   50    HE3  TRP   5           HE3      TRP   5   4.986  -0.529  -3.361
   51    HZ2  TRP   5           HZ2      TRP   5   1.627   2.025  -6.007
   52    HZ3  TRP   5           HZ3      TRP   5   3.849  -1.593  -5.289
   53    HH2  TRP   5           HH2      TRP   5   2.167  -0.331  -6.610
   54    HB2  TRP   5           1HB      TRP   5   5.866   2.855  -1.076
   55    HB3  TRP   5           2HB      TRP   5   6.047   1.196  -1.619
   56    H    ARG   6           H        ARG   6   2.059   1.148  -0.082
   57    HA   ARG   6           HA       ARG   6   1.365   3.755   1.153
   58    HE   ARG   6           HE       ARG   6  -2.943   5.599  -2.283
   59    HB2  ARG   6           1HB      ARG   6   1.385   3.853  -1.327
   60    HB3  ARG   6           2HB      ARG   6   0.176   2.577  -1.377
   61    HG2  ARG   6           1HG      ARG   6  -1.440   4.062  -0.204
   62    HG3  ARG   6           2HG      ARG   6  -0.182   5.300  -0.030
   63    HD2  ARG   6           1HD      ARG   6  -0.046   5.544  -2.478
   64    HD3  ARG   6           2HD      ARG   6  -1.182   4.207  -2.698
   65   HH11  ARG   6          1HH1      ARG   6  -0.018   7.303  -1.154
   66   HH12  ARG   6          2HH1      ARG   6  -0.887   8.791  -0.850
   67   HH21  ARG   6          1HH2      ARG   6  -4.011   7.541  -1.874
   68   HH22  ARG   6          2HH2      ARG   6  -3.137   8.923  -1.256
  Start of MODEL    6
    1    HA   ARG   1           HA       ARG   1  -0.860   0.981   3.743
    2    HE   ARG   1           HE       ARG   1  -2.799   3.791   0.828
    3    H1   ARG   1           1H       ARG   1   0.820   1.120   1.390
    4    HB2  ARG   1           1HB      ARG   1  -3.027   0.904   2.719
    5    HB3  ARG   1           2HB      ARG   1  -2.309   2.462   2.431
    6    HG2  ARG   1           1HG      ARG   1  -2.299   0.229   0.353
    7    HG3  ARG   1           2HG      ARG   1  -3.637   1.352   0.536
    8    HD2  ARG   1           1HD      ARG   1  -0.800   2.143  -0.195
    9    HD3  ARG   1           2HD      ARG   1  -2.157   1.976  -1.305
   10   HH11  ARG   1          1HH1      ARG   1  -0.967   3.612  -2.221
   11   HH12  ARG   1          2HH1      ARG   1  -1.090   5.331  -2.519
   12   HH21  ARG   1          1HH2      ARG   1  -2.930   6.019   0.402
   13   HH22  ARG   1          2HH2      ARG   1  -2.197   6.687  -1.038
   14    H    ARG   2           H        ARG   2  -2.234  -0.924   3.799
   15    HA   ARG   2           HA       ARG   2  -2.478  -3.115   4.010
   16    HE   ARG   2           HE       ARG   2  -6.122  -2.827   0.866
   17    HB2  ARG   2           1HB      ARG   2  -1.735  -3.103   1.074
   18    HB3  ARG   2           2HB      ARG   2  -2.046  -4.581   1.951
   19    HG2  ARG   2           1HG      ARG   2  -4.035  -3.956   0.797
   20    HG3  ARG   2           2HG      ARG   2  -4.310  -3.858   2.537
   21    HD2  ARG   2           1HD      ARG   2  -4.159  -1.412   2.456
   22    HD3  ARG   2           2HD      ARG   2  -3.741  -1.475   0.728
   23   HH11  ARG   2          1HH2      ARG   2  -5.138   0.432   1.918
   24   HH12  ARG   2          2HH2      ARG   2  -6.738   1.100   1.684
   25   HH21  ARG   2          1HH1      ARG   2  -8.172  -1.915   0.576
   26   HH22  ARG   2          2HH1      ARG   2  -8.449  -0.225   0.925
   27    H    TRP   3           H        TRP   3   0.290  -3.451   1.815
   28    HA   TRP   3           HA       TRP   3   2.165  -4.120   3.958
   29    HD1  TRP   3           HD1      TRP   3  -0.980  -6.681   2.122
   30    HE1  TRP   3           HE1      TRP   3  -1.320  -7.411  -0.289
   31    HE3  TRP   3           HE3      TRP   3   3.841  -6.160   0.447
   32    HZ2  TRP   3           HZ2      TRP   3   0.288  -7.706  -2.686
   33    HZ3  TRP   3           HZ3      TRP   3   4.395  -6.676  -1.906
   34    HH2  TRP   3           HH2      TRP   3   2.635  -7.445  -3.480
   35    HB2  TRP   3           1HB      TRP   3   2.667  -6.328   2.942
   36    HB3  TRP   3           2HB      TRP   3   1.060  -6.249   3.655
   37    H    PHE   4           H        PHE   4   1.328  -3.376   0.667
   38    HA   PHE   4           HA       PHE   4   4.082  -3.028  -0.267
   39    HD1  PHE   4           HD1      PHE   4  -0.066  -3.699  -0.876
   40    HD2  PHE   4           HD2      PHE   4   1.845  -0.264  -2.657
   41    HE1  PHE   4           HE1      PHE   4  -2.281  -2.644  -1.244
   42    HE2  PHE   4           HE2      PHE   4  -0.364   0.789  -2.992
   43    HZ   PHE   4           HZ       PHE   4  -2.435  -0.400  -2.297
   44    HB2  PHE   4           1HB      PHE   4   3.084  -2.331  -2.321
   45    HB3  PHE   4           2HB      PHE   4   2.294  -3.790  -1.782
   46    H    TRP   5           H        TRP   5   4.019  -0.640  -1.540
   47    HA   TRP   5           HA       TRP   5   4.724   1.303   0.298
   48    HD1  TRP   5           HD1      TRP   5   5.572   4.065  -0.457
   49    HE1  TRP   5           HE1      TRP   5   4.656   6.332  -1.210
   50    HE3  TRP   5           HE3      TRP   5   1.957   2.383  -3.559
   51    HZ2  TRP   5           HZ2      TRP   5   2.528   7.295  -2.977
   52    HZ3  TRP   5           HZ3      TRP   5   0.422   3.968  -4.735
   53    HH2  TRP   5           HH2      TRP   5   0.720   6.421  -4.454
   54    HB2  TRP   5           1HB      TRP   5   5.482   1.583  -1.858
   55    HB3  TRP   5           2HB      TRP   5   3.903   1.293  -2.574
   56    H    ARG   6           H        ARG   6   3.688   2.549   1.645
   57    HA   ARG   6           HA       ARG   6   2.368   3.968   2.611
   58    HE   ARG   6           HE       ARG   6   3.180   5.662   2.997
   59    HB2  ARG   6           1HB      ARG   6   2.164   4.691   0.040
   60    HB3  ARG   6           2HB      ARG   6   0.501   4.215   0.284
   61    HG2  ARG   6           1HG      ARG   6   0.347   6.437   0.818
   62    HG3  ARG   6           2HG      ARG   6   0.706   5.825   2.432
   63    HD2  ARG   6           1HD      ARG   6   2.669   7.022   0.429
   64    HD3  ARG   6           2HD      ARG   6   2.062   7.809   1.892
   65   HH11  ARG   6          1HH1      ARG   6   4.548   7.787   0.481
   66   HH12  ARG   6          2HH1      ARG   6   6.197   7.403   0.918
   67   HH21  ARG   6          1HH2      ARG   6   5.327   5.197   3.514
   68   HH22  ARG   6          2HH2      ARG   6   6.634   5.945   2.627
  Start of MODEL    7
    1    HA   ARG   1           HA       ARG   1  -0.208   1.056   3.930
    2    HE   ARG   1           HE       ARG   1  -5.512   0.222   2.115
    3    H1   ARG   1           1H       ARG   1   0.807   0.800   1.369
    4    HB2  ARG   1           1HB      ARG   1  -2.651   0.835   3.683
    5    HB3  ARG   1           2HB      ARG   1  -2.109   2.387   3.115
    6    HG2  ARG   1           1HG      ARG   1  -2.170   1.472   0.736
    7    HG3  ARG   1           2HG      ARG   1  -2.885  -0.011   1.381
    8    HD2  ARG   1           1HD      ARG   1  -4.051   2.789   1.658
    9    HD3  ARG   1           2HD      ARG   1  -4.531   1.596   0.453
   10   HH11  ARG   1          1HH1      ARG   1  -4.394   3.311   3.517
   11   HH12  ARG   1          2HH1      ARG   1  -5.379   3.122   4.950
   12   HH21  ARG   1          1HH2      ARG   1  -6.749   0.033   3.996
   13   HH22  ARG   1          2HH2      ARG   1  -6.701   1.283   5.216
   14    H    ARG   2           H        ARG   2  -1.319  -0.836   4.712
   15    HA   ARG   2           HA       ARG   2  -1.795  -2.962   5.071
   16    HE   ARG   2           HE       ARG   2  -6.730  -1.455   2.579
   17    HB2  ARG   2           1HB      ARG   2  -2.490  -2.947   2.117
   18    HB3  ARG   2           2HB      ARG   2  -2.898  -4.231   3.257
   19    HG2  ARG   2           1HG      ARG   2  -4.210  -2.632   4.627
   20    HG3  ARG   2           2HG      ARG   2  -3.864  -1.346   3.453
   21    HD2  ARG   2           1HD      ARG   2  -4.970  -2.630   1.674
   22    HD3  ARG   2           2HD      ARG   2  -5.265  -3.972   2.783
   23   HH11  ARG   2          1HH1      ARG   2  -6.113  -4.271   4.684
   24   HH12  ARG   2          2HH1      ARG   2  -7.608  -4.060   5.565
   25   HH21  ARG   2          1HH2      ARG   2  -8.654  -1.235   3.755
   26   HH22  ARG   2          2HH2      ARG   2  -9.030  -2.350   5.047
   27    H    TRP   3           H        TRP   3  -0.098  -3.215   1.896
   28    HA   TRP   3           HA       TRP   3   1.764  -5.224   2.980
   29    HD1  TRP   3           HD1      TRP   3  -2.401  -5.920   1.808
   30    HE1  TRP   3           HE1      TRP   3  -3.712  -5.224  -0.254
   31    HE3  TRP   3           HE3      TRP   3   1.487  -5.505  -1.508
   32    HZ2  TRP   3           HZ2      TRP   3  -3.150  -4.471  -2.994
   33    HZ3  TRP   3           HZ3      TRP   3   1.061  -4.785  -3.830
   34    HH2  TRP   3           HH2      TRP   3  -1.244  -4.253  -4.585
   35    HB2  TRP   3           1HB      TRP   3   1.141  -6.741   1.040
   36    HB3  TRP   3           2HB      TRP   3  -0.017  -6.622   2.344
   37    H    PHE   4           H        PHE   4   1.412  -2.409   1.356
   38    HA   PHE   4           HA       PHE   4   4.012  -2.677   0.040
   39    HD1  PHE   4           HD2      PHE   4  -0.044  -2.713  -0.596
   40    HD2  PHE   4           HD1      PHE   4   2.248   0.079  -2.952
   41    HE1  PHE   4           HE2      PHE   4  -2.113  -1.512  -1.187
   42    HE2  PHE   4           HE1      PHE   4   0.167   1.251  -3.578
   43    HZ   PHE   4           HZ       PHE   4  -2.027   0.468  -2.690
   44    HB2  PHE   4           1HB      PHE   4   3.339  -1.765  -2.042
   45    HB3  PHE   4           2HB      PHE   4   2.399  -3.196  -1.737
   46    H    TRP   5           H        TRP   5   4.469  -0.275  -0.944
   47    HA   TRP   5           HA       TRP   5   5.196   1.091   1.318
   48    HD1  TRP   5           HD1      TRP   5   4.752   4.640  -0.843
   49    HE1  TRP   5           HE1      TRP   5   3.582   5.296  -3.010
   50    HE3  TRP   5           HE3      TRP   5   5.463   0.318  -3.458
   51    HZ2  TRP   5           HZ2      TRP   5   2.887   4.031  -5.524
   52    HZ3  TRP   5           HZ3      TRP   5   4.517   0.052  -5.719
   53    HH2  TRP   5           HH2      TRP   5   3.215   1.891  -6.762
   54    HB2  TRP   5           1HB      TRP   5   6.201   2.652  -0.057
   55    HB3  TRP   5           2HB      TRP   5   6.208   1.171  -0.991
   56    H    ARG   6           H        ARG   6   2.365   1.816  -0.713
   57    HA   ARG   6           HA       ARG   6   1.469   4.170   0.603
   58    HE   ARG   6           HE       ARG   6   1.119   6.268   0.426
   59    HB2  ARG   6           1HB      ARG   6   1.019   3.097  -1.733
   60    HB3  ARG   6           2HB      ARG   6  -0.177   2.125  -0.888
   61    HG2  ARG   6           1HG      ARG   6  -1.214   3.987  -1.988
   62    HG3  ARG   6           2HG      ARG   6  -1.395   4.190  -0.243
   63    HD2  ARG   6           1HD      ARG   6   0.892   5.519  -1.746
   64    HD3  ARG   6           2HD      ARG   6  -0.721   6.221  -1.814
   65   HH11  ARG   6          1HH1      ARG   6  -2.351   6.473  -0.380
   66   HH12  ARG   6          2HH1      ARG   6  -2.752   7.263   1.128
   67   HH21  ARG   6          1HH2      ARG   6   0.540   7.276   2.360
   68   HH22  ARG   6          2HH2      ARG   6  -1.123   7.715   2.669
  Start of MODEL    8
    1    HA   ARG   1           HA       ARG   1  -0.313   1.019   3.877
    2    HE   ARG   1           HE       ARG   1  -4.854   0.858   3.144
    3    H1   ARG   1           1H       ARG   1   0.275   0.849   1.047
    4    HB2  ARG   1           1HB      ARG   1  -2.754   0.963   3.660
    5    HB3  ARG   1           2HB      ARG   1  -2.102   2.462   3.026
    6    HG2  ARG   1           1HG      ARG   1  -2.273   1.479   0.684
    7    HG3  ARG   1           2HG      ARG   1  -3.112   0.093   1.387
    8    HD2  ARG   1           1HD      ARG   1  -3.978   3.013   1.511
    9    HD3  ARG   1           2HD      ARG   1  -4.672   1.763   0.467
   10   HH11  ARG   1          1HH2      ARG   1  -6.285   3.426   1.130
   11   HH12  ARG   1          2HH2      ARG   1  -7.731   3.527   2.108
   12   HH21  ARG   1          1HH1      ARG   1  -6.746   1.035   4.385
   13   HH22  ARG   1          2HH1      ARG   1  -7.990   2.179   3.939
   14    H    ARG   2           H        ARG   2  -1.637  -0.875   4.562
   15    HA   ARG   2           HA       ARG   2  -1.930  -3.045   4.905
   16    HE   ARG   2           HE       ARG   2  -5.926  -1.726   5.102
   17    HB2  ARG   2           1HB      ARG   2  -2.404  -3.002   1.906
   18    HB3  ARG   2           2HB      ARG   2  -2.411  -4.488   2.819
   19    HG2  ARG   2           1HG      ARG   2  -4.686  -3.705   2.610
   20    HG3  ARG   2           2HG      ARG   2  -4.178  -3.755   4.296
   21    HD2  ARG   2           1HD      ARG   2  -3.842  -1.268   4.231
   22    HD3  ARG   2           2HD      ARG   2  -4.465  -1.261   2.575
   23   HH11  ARG   2          1HH1      ARG   2  -6.171  -1.673   1.543
   24   HH12  ARG   2          2HH1      ARG   2  -7.919  -1.582   1.574
   25   HH21  ARG   2          1HH2      ARG   2  -8.172  -1.612   5.082
   26   HH22  ARG   2          2HH2      ARG   2  -9.045  -1.548   3.569
   27    H    TRP   3           H        TRP   3  -0.231  -3.529   1.817
   28    HA   TRP   3           HA       TRP   3   1.880  -5.105   3.186
   29    HD1  TRP   3           HD1      TRP   3  -2.122  -5.879   1.267
   30    HE1  TRP   3           HE1      TRP   3  -2.825  -5.573  -1.150
   31    HE3  TRP   3           HE3      TRP   3   2.432  -6.505  -0.931
   32    HZ2  TRP   3           HZ2      TRP   3  -1.540  -5.459  -3.756
   33    HZ3  TRP   3           HZ3      TRP   3   2.674  -6.276  -3.397
   34    HH2  TRP   3           HH2      TRP   3   0.702  -5.739  -4.809
   35    HB2  TRP   3           1HB      TRP   3   1.510  -6.882   1.540
   36    HB3  TRP   3           2HB      TRP   3   0.078  -6.600   2.513
   37    H    PHE   4           H        PHE   4   1.357  -2.450   1.382
   38    HA   PHE   4           HA       PHE   4   3.895  -2.669  -0.103
   39    HD1  PHE   4           HD2      PHE   4  -0.185  -3.280  -0.676
   40    HD2  PHE   4           HD1      PHE   4   1.572   0.296  -2.306
   41    HE1  PHE   4           HE2      PHE   4  -2.440  -2.296  -0.941
   42    HE2  PHE   4           HE1      PHE   4  -0.686   1.254  -2.629
   43    HZ   PHE   4           HZ       PHE   4  -2.698  -0.022  -1.919
   44    HB2  PHE   4           1HB      PHE   4   2.895  -1.726  -2.086
   45    HB3  PHE   4           2HB      PHE   4   2.148  -3.241  -1.676
   46    H    TRP   5           H        TRP   5   4.332  -0.371  -1.087
   47    HA   TRP   5           HA       TRP   5   5.377   1.131   0.913
   48    HD1  TRP   5           HD1      TRP   5   4.182   4.242  -1.737
   49    HE1  TRP   5           HE1      TRP   5   2.575   4.238  -3.745
   50    HE3  TRP   5           HE3      TRP   5   4.793  -0.619  -3.170
   51    HZ2  TRP   5           HZ2      TRP   5   1.525   2.264  -5.595
   52    HZ3  TRP   5           HZ3      TRP   5   3.462  -1.539  -5.040
   53    HH2  TRP   5           HH2      TRP   5   1.817  -0.123  -6.245
   54    HB2  TRP   5           1HB      TRP   5   5.922   2.721  -0.761
   55    HB3  TRP   5           2HB      TRP   5   6.082   1.089  -1.395
   56    H    ARG   6           H        ARG   6   2.251   1.891  -0.631
   57    HA   ARG   6           HA       ARG   6   1.695   4.204   1.015
   58    HE   ARG   6           HE       ARG   6  -3.487   5.234  -1.374
   59    HB2  ARG   6           1HB      ARG   6   1.014   3.750  -1.352
   60    HB3  ARG   6           2HB      ARG   6  -0.029   2.455  -0.782
   61    HG2  ARG   6           1HG      ARG   6  -1.448   4.012   0.438
   62    HG3  ARG   6           2HG      ARG   6  -0.295   5.339   0.190
   63    HD2  ARG   6           1HD      ARG   6  -0.703   5.302  -2.229
   64    HD3  ARG   6           2HD      ARG   6  -1.753   3.892  -2.059
   65   HH11  ARG   6          1HH2      ARG   6  -0.517   7.204  -1.174
   66   HH12  ARG   6          2HH2      ARG   6  -1.402   8.671  -0.822
   67   HH21  ARG   6          1HH1      ARG   6  -4.574   7.160  -0.910
   68   HH22  ARG   6          2HH1      ARG   6  -3.681   8.644  -0.670
  Start of MODEL    9
    1    HA   ARG   1           HA       ARG   1  -1.542   1.339   3.125
    2    HE   ARG   1           HE       ARG   1  -4.355   4.773  -0.116
    3    H1   ARG   1           1H       ARG   1   0.852   1.258   1.380
    4    HB2  ARG   1           1HB      ARG   1  -1.431   1.281   0.091
    5    HB3  ARG   1           2HB      ARG   1  -2.703   0.387   0.918
    6    HG2  ARG   1           1HG      ARG   1  -3.673   2.322   1.850
    7    HG3  ARG   1           2HG      ARG   1  -2.284   3.350   1.450
    8    HD2  ARG   1           1HD      ARG   1  -2.706   3.281  -0.868
    9    HD3  ARG   1           2HD      ARG   1  -3.829   1.926  -0.728
   10   HH11  ARG   1          1HH1      ARG   1  -5.649   1.447  -0.089
   11   HH12  ARG   1          2HH1      ARG   1  -7.307   1.990   0.037
   12   HH21  ARG   1          1HH2      ARG   1  -6.523   5.414   0.041
   13   HH22  ARG   1          2HH2      ARG   1  -7.795   4.218   0.110
   14    H    ARG   2           H        ARG   2  -1.827  -0.695   4.002
   15    HA   ARG   2           HA       ARG   2  -1.541  -2.859   4.501
   16    HE   ARG   2           HE       ARG   2  -6.020  -2.194   3.465
   17    HB2  ARG   2           1HB      ARG   2  -1.882  -3.179   1.501
   18    HB3  ARG   2           2HB      ARG   2  -2.177  -4.423   2.711
   19    HG2  ARG   2           1HG      ARG   2  -3.759  -1.832   2.457
   20    HG3  ARG   2           2HG      ARG   2  -4.254  -3.433   1.903
   21    HD2  ARG   2           1HD      ARG   2  -4.102  -4.280   4.244
   22    HD3  ARG   2           2HD      ARG   2  -3.731  -2.633   4.797
   23   HH11  ARG   2          1HH2      ARG   2  -5.255  -4.718   5.867
   24   HH12  ARG   2          2HH2      ARG   2  -6.904  -4.813   6.440
   25   HH21  ARG   2          1HH1      ARG   2  -8.139  -2.355   4.249
   26   HH22  ARG   2          2HH1      ARG   2  -8.526  -3.482   5.529
   27    H    TRP   3           H        TRP   3  -0.398  -4.837   2.511
   28    HA   TRP   3           HA       TRP   3   2.231  -5.039   3.629
   29    HD1  TRP   3           HD1      TRP   3  -1.345  -7.423   2.363
   30    HE1  TRP   3           HE1      TRP   3  -2.441  -7.613   0.086
   31    HE3  TRP   3           HE3      TRP   3   2.699  -6.276  -0.588
   32    HZ2  TRP   3           HZ2      TRP   3  -1.706  -7.242  -2.693
   33    HZ3  TRP   3           HZ3      TRP   3   2.462  -6.224  -3.043
   34    HH2  TRP   3           HH2      TRP   3   0.268  -6.687  -4.110
   35    HB2  TRP   3           1HB      TRP   3   2.332  -7.073   2.153
   36    HB3  TRP   3           2HB      TRP   3   0.997  -7.012   3.282
   37    H    PHE   4           H        PHE   4   1.259  -2.991   1.204
   38    HA   PHE   4           HA       PHE   4   3.926  -2.998  -0.122
   39    HD1  PHE   4           HD1      PHE   4  -0.041  -4.143  -0.836
   40    HD2  PHE   4           HD2      PHE   4   1.291  -0.275  -2.179
   41    HE1  PHE   4           HE1      PHE   4  -2.394  -3.399  -1.028
   42    HE2  PHE   4           HE2      PHE   4  -1.063   0.474  -2.358
   43    HZ   PHE   4           HZ       PHE   4  -2.913  -1.086  -1.779
   44    HB2  PHE   4           1HB      PHE   4   2.829  -2.177  -2.139
   45    HB3  PHE   4           2HB      PHE   4   2.283  -3.768  -1.690
   46    H    TRP   5           H        TRP   5   3.968  -0.595  -1.318
   47    HA   TRP   5           HA       TRP   5   4.576   1.126   0.825
   48    HD1  TRP   5           HD1      TRP   5   5.123   4.618  -0.781
   49    HE1  TRP   5           HE1      TRP   5   3.702   6.132  -2.255
   50    HE3  TRP   5           HE3      TRP   5   2.664   1.023  -3.409
   51    HZ2  TRP   5           HZ2      TRP   5   1.632   5.813  -4.287
   52    HZ3  TRP   5           HZ3      TRP   5   0.931   1.637  -5.082
   53    HH2  TRP   5           HH2      TRP   5   0.411   4.026  -5.525
   54    HB2  TRP   5           1HB      TRP   5   5.748   2.100  -0.764
   55    HB3  TRP   5           2HB      TRP   5   5.019   1.068  -1.973
   56    H    ARG   6           H        ARG   6   3.621   2.826   1.719
   57    HA   ARG   6           HA       ARG   6   2.140   4.225   2.562
   58    HE   ARG   6           HE       ARG   6   0.684   6.288  -1.989
   59    HB2  ARG   6           1HB      ARG   6   2.313   5.016   0.182
   60    HB3  ARG   6           2HB      ARG   6   0.784   4.194  -0.151
   61    HG2  ARG   6           1HG      ARG   6  -0.398   5.677   1.376
   62    HG3  ARG   6           2HG      ARG   6   1.127   6.358   1.969
   63    HD2  ARG   6           1HD      ARG   6   0.000   7.871   0.353
   64    HD3  ARG   6           2HD      ARG   6   1.601   7.362  -0.191
   65   HH11  ARG   6          1HH2      ARG   6  -1.984   6.992   0.267
   66   HH12  ARG   6          2HH2      ARG   6  -3.209   6.449  -0.857
   67   HH21  ARG   6          1HH1      ARG   6  -0.925   5.576  -3.391
   68   HH22  ARG   6          2HH1      ARG   6  -2.609   5.642  -2.924
  Start of MODEL   10
    1    HA   ARG   1           HA       ARG   1   0.522   0.238   4.248
    2    HE   ARG   1           HE       ARG   1  -2.590   4.041   4.141
    3    H1   ARG   1           1H       ARG   1   1.589   1.530   2.813
    4    HB2  ARG   1           1HB      ARG   1  -1.991   1.787   3.504
    5    HB3  ARG   1           2HB      ARG   1  -1.745   0.785   4.925
    6    HG2  ARG   1           1HG      ARG   1  -1.323   2.828   5.844
    7    HG3  ARG   1           2HG      ARG   1   0.306   2.323   5.429
    8    HD2  ARG   1           1HD      ARG   1   0.103   4.622   4.826
    9    HD3  ARG   1           2HD      ARG   1   0.097   3.759   3.304
   10   HH11  ARG   1          1HH2      ARG   1   0.091   6.133   3.077
   11   HH12  ARG   1          2HH2      ARG   1  -0.979   7.388   2.494
   12   HH21  ARG   1          1HH1      ARG   1  -3.938   5.700   3.382
   13   HH22  ARG   1          2HH1      ARG   1  -3.254   7.141   2.666
   14    H    ARG   2           H        ARG   2  -1.611  -1.188   4.512
   15    HA   ARG   2           HA       ARG   2  -2.701  -3.115   3.983
   16    HE   ARG   2           HE       ARG   2  -2.259  -0.477   0.315
   17    HB2  ARG   2           1HB      ARG   2  -1.686  -2.893   1.105
   18    HB3  ARG   2           2HB      ARG   2  -2.756  -4.104   1.720
   19    HG2  ARG   2           1HG      ARG   2  -4.587  -2.673   1.905
   20    HG3  ARG   2           2HG      ARG   2  -3.610  -1.215   2.077
   21    HD2  ARG   2           1HD      ARG   2  -3.765  -2.800  -0.513
   22    HD3  ARG   2           2HD      ARG   2  -4.821  -1.430  -0.123
   23   HH11  ARG   2          1HH1      ARG   2  -3.955  -1.813  -2.517
   24   HH12  ARG   2          2HH1      ARG   2  -2.994  -0.896  -3.654
   25   HH21  ARG   2          1HH2      ARG   2  -1.052   0.696  -1.180
   26   HH22  ARG   2          2HH2      ARG   2  -1.343   0.518  -2.897
   27    H    TRP   3           H        TRP   3   0.162  -3.018   1.939
   28    HA   TRP   3           HA       TRP   3   1.989  -4.187   3.756
   29    HD1  TRP   3           HD1      TRP   3  -1.115  -6.590   1.510
   30    HE1  TRP   3           HE1      TRP   3  -1.339  -7.012  -0.992
   31    HE3  TRP   3           HE3      TRP   3   3.658  -5.462   0.128
   32    HZ2  TRP   3           HZ2      TRP   3   0.389  -6.946  -3.339
   33    HZ3  TRP   3           HZ3      TRP   3   4.354  -5.647  -2.262
   34    HH2  TRP   3           HH2      TRP   3   2.732  -6.399  -3.987
   35    HB2  TRP   3           1HB      TRP   3   2.507  -6.224   2.464
   36    HB3  TRP   3           2HB      TRP   3   0.900  -6.293   3.158
   37    H    PHE   4           H        PHE   4   0.971  -2.880   0.722
   38    HA   PHE   4           HA       PHE   4   3.369  -2.541  -0.746
   39    HD1  PHE   4           HD1      PHE   4   3.063  -2.101  -3.329
   40    HD2  PHE   4           HD2      PHE   4  -0.754  -2.845  -1.469
   41    HE1  PHE   4           HE1      PHE   4   2.393  -3.453  -5.275
   42    HE2  PHE   4           HE2      PHE   4  -1.430  -4.201  -3.420
   43    HZ   PHE   4           HZ       PHE   4   0.126  -4.510  -5.341
   44    HB2  PHE   4           1HB      PHE   4   0.691  -1.127  -0.609
   45    HB3  PHE   4           2HB      PHE   4   1.950  -0.522  -1.642
   46    H    TRP   5           H        TRP   5   4.084  -0.242  -1.320
   47    HA   TRP   5           HA       TRP   5   5.426   1.112   0.746
   48    HD1  TRP   5           HD1      TRP   5   4.300   4.452  -1.479
   49    HE1  TRP   5           HE1      TRP   5   2.755   4.927  -3.446
   50    HE3  TRP   5           HE3      TRP   5   4.343  -0.183  -3.656
   51    HZ2  TRP   5           HZ2      TRP   5   1.571   3.450  -5.638
   52    HZ3  TRP   5           HZ3      TRP   5   2.960  -0.626  -5.662
   53    HH2  TRP   5           HH2      TRP   5   1.569   1.173  -6.657
   54    HB2  TRP   5           1HB      TRP   5   6.083   2.528  -1.008
   55    HB3  TRP   5           2HB      TRP   5   5.834   0.973  -1.787
   56    H    ARG   6           H        ARG   6   2.103   1.151  -0.062
   57    HA   ARG   6           HA       ARG   6   1.539   3.679   1.381
   58    HE   ARG   6           HE       ARG   6  -1.926   3.533  -2.195
   59    HB2  ARG   6           1HB      ARG   6   1.542   3.989  -1.070
   60    HB3  ARG   6           2HB      ARG   6   0.300   2.734  -1.222
   61    HG2  ARG   6           1HG      ARG   6  -1.267   4.217   0.075
   62    HG3  ARG   6           2HG      ARG   6   0.037   5.402   0.248
   63    HD2  ARG   6           1HD      ARG   6  -1.444   6.058  -1.581
   64    HD3  ARG   6           2HD      ARG   6   0.157   5.638  -2.210
   65   HH11  ARG   6          1HH1      ARG   6  -0.115   5.889  -4.169
   66   HH12  ARG   6          2HH1      ARG   6  -0.506   5.077  -5.667
   67   HH21  ARG   6          1HH2      ARG   6  -2.401   2.527  -4.161
   68   HH22  ARG   6          2HH2      ARG   6  -1.789   3.183  -5.662