*HEADER    ANTIMICROBIAL PROTEIN                   28-AUG-03   1QVL              
*TITLE     STRUCTURE OF THE ANTIMICROBIAL HEXAPEPTIDE CYC-(RRWWRF)               
*TITLE    2 BOUND TO SDS MICELLES                                                
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: C-RW;                                                      
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: SYNTHESIS OF THE LINEAR PEPTIDE BY THE                
*SOURCE   4 SOLID-PHASE METHOD USING STANDARD FMOC CHEMISTRY IN                  
*SOURCE   5 CONTINUOUS FLOW MODE (MILLIGEN 9050 PEPTIDE SYNTHESIZER;             
*SOURCE   6 MILLIPORE, USA). CYCLIZATION MANUALLY BY APPLYING HAPYU-             
*SOURCE   7 CHEMISTRY. PURIFICATION BY RP-HPLC (SHIMADZU LC-10AD                 
*SOURCE   8 SYSTEM), CHARACTERIZATION BY MATRIX-ASSISTED LASER                   
*SOURCE   9 DESORPTION MASS SPECTROMETRY (MADLI II, KRATOS, MANCHESTER,          
*SOURCE  10 UK).                                                                 
*KEYWDS    ANTIMICROBIAL PROTEIN                                                 
*EXPDTA    NMR, 10 STRUCTURES                                                    
*AUTHOR    C.APPELT, J.A.SOUMLDERHAUMLLL, M.BIENERT, M.DATHE,                    
*AUTHOR   2 P.SCHMIEDER                                                          
*REVDAT   1   28-SEP-04 1QVL    0                                                

################################################################
#                                                              #
#    AMBER6 restraint file                                     #
#    CRW (2.5 mM) bound to SDS micelles (25 mM)                #          
#    300 K, pH 4.5                                             #                
#    80 ms NOESY                                               #               
#--------------------------------------------------------------#
#    Christian Appelt                                          #
#    FMP Berlin, Germany                                       #
#    20/08/2003                                                #
#                                                              #
################################################################


##############  136 distance restraints  ####################

# atom 1:     1HA   4
# atom 2:     1HE   15
# 

 &rst iat= 4, 15,
  r1= 4.38, r2= 4.68, r3= 5.28, r4= 5.58,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HA   4
# atom 2:     1H1   2
# 

 &rst iat= 4, 2,
  r1= 2.13, r2= 2.43, r3= 3.03, r4= 3.33,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HA   4
# atom 2:     2H    26
# 

 &rst iat= 4, 26,
  r1= 2.75, r2= 3.05, r3= 3.65, r4= 3.95,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HA   4
# atom 2:     3H    50
# 

 &rst iat= 4, 50,
  r1= 4.19, r2= 4.49, r3= 5.09, r4= 5.39,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB2  6
# atom 2:     1HA   4
# 

 &rst iat= 6, 4,
  r1= 1.72, r2= 2.02, r3= 4.38, r4= 4.68,
  rk2= 50, rk3= 50,
 &end

# atom1:     1HB2  6
# pseudoatom 2:     1HD2  12;      1HD3  13
# 

 &rst iat= 6, -1, 
  igr2= 12, 13, 0,
  r1= 0.94, r2= 1.24, r3= 5.36, r4= 5.66,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB2  6
# atom 2:     1HE   15
# 

 &rst iat= 6, 15,
  r1= 1.98, r2= 2.28, r3= 4.64, r4= 4.94,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB2  6
# atom 2:     1H1   2
# 

 &rst iat= 6, 2,
  r1= 1.25, r2= 1.55, r3= 3.91, r4= 4.21,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB2  6
# atom 2:     2H    26
# 

 &rst iat= 6, 26,
  r1= 1.35, r2= 1.65, r3= 4.01, r4= 4.31,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB2  6
# atom 2:     3HZ3  67
# 

 &rst iat= 6, 67,
  r1= 3.47, r2= 3.77, r3= 6.13, r4= 6.43,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB3  7
# atom 2:     1HA   4
# 

 &rst iat= 7, 4,
  r1= 1.65, r2= 1.95, r3= 4.31, r4= 4.61,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB3  7
# atom 2:     1HB2  6
# 

 &rst iat= 7, 6,
  r1= 0, r2= 0.02, r3= 4.14, r4= 4.44,
  rk2= 50, rk3= 50,
 &end

# atom1:     1HB3  7
# pseudoatom 2:     1HD2  12;      1HD3  13
# 

 &rst iat= 7, -1, 
  igr2= 12, 13, 0,
  r1= 0.905, r2= 1.205, r3= 5.325, r4= 5.625,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB3  7
# atom 2:     1HE   15
# 

 &rst iat= 7, 15,
  r1= 2.32, r2= 2.62, r3= 4.98, r4= 5.28,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB3  7
# atom 2:     1H1   2
# 

 &rst iat= 7, 2,
  r1= 1.49, r2= 1.79, r3= 4.15, r4= 4.45,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB3  7
# atom 2:     2H    26
# 

 &rst iat= 7, 26,
  r1= 1.45, r2= 1.75, r3= 4.11, r4= 4.41,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB3  7
# atom 2:     3HZ3  67
# 

 &rst iat= 7, 67,
  r1= 3.5, r2= 3.8, r3= 6.16, r4= 6.46,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HD2  12;      1HD3  13
# atom2:     1HE   15
# 

 &rst iat= -1, 15,
  igr1= 12, 13, 0,
  r1= 1.615, r2= 1.915, r3= 4.275, r4= 4.575,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HD2  12;      1HD3  13
# atom2:     1H1   2
# 

 &rst iat= -1, 2,
  igr1= 12, 13, 0,
  r1= 1.73, r2= 2.03, r3= 4.39, r4= 4.69,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HE   15
# atom 2:     1H1   2
# 

 &rst iat= 15, 2,
  r1= 3.84, r2= 4.14, r3= 4.74, r4= 5.04,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HG2  9;      1HG3  10
# atom2:     1HA   4
# 

 &rst iat= -1, 4,
  igr1= 9, 10, 0,
  r1= 2.0, r2= 2.3, r3= 4.66, r4= 4.96,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HG2  9;      1HG3  10
# atom2:     1HB2  6
# 

 &rst iat= -1, 6,
  igr1= 9, 10, 0,
  r1= 0.575, r2= 0.875, r3= 4.995, r4= 5.295,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HG2  9;      1HG3  10
# atom2:     1HB3  7
# 

 &rst iat= -1, 7,
  igr1= 9, 10, 0,
  r1= 0.29, r2= 0.59, r3= 4.71, r4= 5.01,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HG2  9;      1HG3  10
# atom2:     1HE   15
# 

 &rst iat= -1, 15,
  igr1= 9, 10, 0,
  r1= 2.24, r2= 2.54, r3= 4.9, r4= 5.2,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HG2  9;      1HG3  10
# atom2:     1H1   2
# 

 &rst iat= -1, 2,
  igr1= 9, 10, 0,
  r1= 1.585, r2= 1.885, r3= 4.245, r4= 4.545,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HG2  9;      1HG3  10
# atom2:     2H    26
# 

 &rst iat= -1, 26,
  igr1= 9, 10, 0,
  r1= 3.11, r2= 3.41, r3= 5.77, r4= 6.07,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HG2  9;      1HG3  10
# atom2:     3HZ3  67
# 

 &rst iat= -1, 67,
  igr1= 9, 10, 0,
  r1= 4.02, r2= 4.32, r3= 6.68, r4= 6.98,
  rk2= 50, rk3= 50,
 &end


# atom 1:     2HA   28
# atom 2:     2HE   39
# 

 &rst iat= 28, 39,
  r1= 3.94, r2= 4.24, r3= 4.84, r4= 5.14,
  rk2= 50, rk3= 50,
 &end

# atom 1:     2HA   28
# atom 2:     2H    26
# 

 &rst iat= 28, 26,
  r1= 2.4, r2= 2.7, r3= 3.3, r4= 3.6,
  rk2= 50, rk3= 50,
 &end

# atom 1:     2HA   28
# atom 2:     3H    50
# 

 &rst iat= 28, 50,
  r1= 2.83, r2= 3.13, r3= 3.73, r4= 4.03,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HB2  30;      2HB3  31
# atom2:     1H1   2
# 

 &rst iat= -1, 2,
  igr1= 30, 31, 0,
  r1= 3.93, r2= 4.23, r3= 6.59, r4= 6.89,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HB2  30;      2HB3  31
# atom2:     2HA   28
# 

 &rst iat= -1, 28,
  igr1= 30, 31, 0,
  r1= 1.59, r2= 1.89, r3= 4.25, r4= 4.55,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HB2  30;      2HB3  31
# atom2:     2HE   39
# 

 &rst iat= -1, 39,
  igr1= 30, 31, 0,
  r1= 1.4, r2= 1.7, r3= 4.06, r4= 4.36,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HB2  30;      2HB3  31
# atom2:     2H    26
# 

 &rst iat= -1, 26,
  igr1= 30, 31, 0,
  r1= 1.18, r2= 1.48, r3= 3.84, r4= 4.14,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HB2  30;      2HB3  31
# atom2:     3HE1  60
# 

 &rst iat= -1, 60,
  igr1= 30, 31, 0,
  r1= 3.61, r2= 3.91, r3= 6.27, r4= 6.57,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HB2  30;      2HB3  31
# atom2:     3HE3  69
# 

 &rst iat= -1, 69,
  igr1= 30, 31, 0,
  r1= 2.81, r2= 3.11, r3= 5.47, r4= 5.77,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HB2  30;      2HB3  31
# atom2:     3H    50
# 

 &rst iat= -1, 50,
  igr1= 30, 31, 0,
  r1= 1.38, r2= 1.68, r3= 4.04, r4= 4.34,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HD2  36;      2HD3  37
# atom2:     2HE   39
# 

 &rst iat= -1, 39,
  igr1= 36, 37, 0,
  r1= 1.28, r2= 1.58, r3= 3.94, r4= 4.24,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HD2  36;      2HD3  37
# atom2:     2H    26
# 

 &rst iat= -1, 26,
  igr1= 36, 37, 0,
  r1= 3.27, r2= 3.57, r3= 5.93, r4= 6.23,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HD2  36;      2HD3  37
# atom2:     3HH2  65
# 

 &rst iat= -1, 65,
  igr1= 36, 37, 0,
  r1= 3.51, r2= 3.81, r3= 6.17, r4= 6.47,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HD2  36;      2HD3  37
# atom2:     3HZ2  63
# 

 &rst iat= -1, 63,
  igr1= 36, 37, 0,
  r1= 3.52, r2= 3.82, r3= 6.18, r4= 6.48,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HD2  36;      2HD3  37
# atom2:     3HZ3  67
# 

 &rst iat= -1, 67,
  igr1= 36, 37, 0,
  r1= 3.21, r2= 3.51, r3= 5.87, r4= 6.17,
  rk2= 50, rk3= 50,
 &end

# atom 1:     2HE   39
# atom 2:     2H    26
# 

 &rst iat= 39, 26,
  r1= 4.39, r2= 4.69, r3= 5.29, r4= 5.59,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HG2  33;      2HG3  34
# atom2:     1H1   2
# 

 &rst iat= -1, 2,
  igr1= 33, 34, 0,
  r1= 3.89, r2= 4.19, r3= 6.55, r4= 6.85,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HG2  33;      2HG3  34
# atom2:     2HA   28
# 

 &rst iat= -1, 28,
  igr1= 33, 34, 0,
  r1= 1.9, r2= 2.2, r3= 4.56, r4= 4.86,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HG2  33;      2HG3  34
# atom2:     2HE   39
# 

 &rst iat= -1, 39,
  igr1= 33, 34, 0,
  r1= 1.3, r2= 1.6, r3= 3.96, r4= 4.26,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HG2  33;      2HG3  34
# atom2:     2H    26
# 

 &rst iat= -1, 26,
  igr1= 33, 34, 0,
  r1= 1.13, r2= 1.43, r3= 3.79, r4= 4.09,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HG2  33;      2HG3  34
# atom2:     3HE1  60
# 

 &rst iat= -1, 60,
  igr1= 33, 34, 0,
  r1= 4.19, r2= 4.49, r3= 6.85, r4= 7.15,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HG2  33;      2HG3  34
# atom2:     3HE3  69
# 

 &rst iat= -1, 69,
  igr1= 33, 34, 0,
  r1= 3.53, r2= 3.83, r3= 6.19, r4= 6.49,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HG2  33;      2HG3  34
# atom2:     3H    50
# 

 &rst iat= -1, 50,
  igr1= 33, 34, 0,
  r1= 1.88, r2= 2.18, r3= 4.54, r4= 4.84,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HA   52
# atom 2:     3H    50
# 

 &rst iat= 52, 50,
  r1= 2.52, r2= 2.82, r3= 3.42, r4= 3.72,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HA   52
# atom 2:     4H    74
# 

 &rst iat= 52, 74,
  r1= 1.88, r2= 2.18, r3= 2.78, r4= 3.08,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HA   52
# atom 2:     6H    122
# 

 &rst iat= 52, 122,
  r1= 5.2, r2= 5.5, r3= 6.1, r4= 6.4,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HB2  54
# atom 2:     3H    50
# 

 &rst iat= 54, 50,
  r1= 1.51, r2= 1.81, r3= 4.17, r4= 4.47,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HB2  54
# atom 2:     4H    74
# 

 &rst iat= 54, 74,
  r1= 1.75, r2= 2.05, r3= 4.41, r4= 4.71,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HB3  55
# atom 2:     3H    50
# 

 &rst iat= 55, 50,
  r1= 1.19, r2= 1.49, r3= 3.85, r4= 4.15,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HB3  55
# atom 2:     4H    74
# 

 &rst iat= 55, 74,
  r1= 1.78, r2= 2.08, r3= 4.44, r4= 4.74,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HE1  60
# atom 2:     3HZ2  63
# 

 &rst iat= 60, 63,
  r1= 2.33, r2= 2.63, r3= 3.23, r4= 3.53,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HE3  69
# atom 2:     4H    74
# 

 &rst iat= 69, 74,
  r1= 3.78, r2= 4.08, r3= 4.68, r4= 4.98,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3H    50
# atom 2:     1H1   2
# 

 &rst iat= 50, 2,
  r1= 3.65, r2= 3.95, r3= 4.55, r4= 4.85,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3H    50
# atom 2:     2H    26
# 

 &rst iat= 50, 26,
  r1= 2.03, r2= 2.33, r3= 2.93, r4= 3.23,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3H    50
# atom 2:     4H    74
# 

 &rst iat= 50, 74,
  r1= 3.42, r2= 3.72, r3= 4.32, r4= 4.62,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HA   76
# atom 2:     4H    74
# 

 &rst iat= 76, 74,
  r1= 1.8, r2= 2.1, r3= 2.7, r4= 3.0,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HA   76
# atom 2:     5H    98
# 

 &rst iat= 76, 98,
  r1= 3.05, r2= 3.35, r3= 3.95, r4= 4.25,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HA   76
# atom 2:     6H    122
# 

 &rst iat= 76, 122,
  r1= 4.12, r2= 4.42, r3= 5.02, r4= 5.32,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB2  78
# atom 2:     3H    50
# 

 &rst iat= 78, 50,
  r1= 2.56, r2= 2.86, r3= 5.22, r4= 5.52,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB2  78
# atom 2:     4HA   76
# 

 &rst iat= 78, 76,
  r1= 1.65, r2= 1.95, r3= 4.31, r4= 4.61,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB2  78
# atom 2:     4HB3  79
# 

 &rst iat= 78, 79,
  r1= 0, r2= 0.02, r3= 4.14, r4= 4.44,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB2  78
# atom 2:     4H    74
# 

 &rst iat= 78, 74,
  r1= 1.52, r2= 1.82, r3= 4.18, r4= 4.48,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB2  78
# atom 2:     5H    98
# 

 &rst iat= 78, 98,
  r1= 1.79, r2= 2.09, r3= 4.45, r4= 4.75,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB2  78
# atom 2:     6H    122
# 

 &rst iat= 78, 122,
  r1= 2.88, r2= 3.18, r3= 5.54, r4= 5.84,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB3  79
# atom 2:     3H    50
# 

 &rst iat= 79, 50,
  r1= 2.7, r2= 3.0, r3= 5.36, r4= 5.66,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB3  79
# atom 2:     4HA   76
# 

 &rst iat= 79, 76,
  r1= 1.75, r2= 2.05, r3= 4.41, r4= 4.71,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB3  79
# atom 2:     4HZ3  91
# 

 &rst iat= 79, 91,
  r1= 4.14, r2= 4.44, r3= 6.8, r4= 7.1,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB3  79
# atom 2:     4H    74
# 

 &rst iat= 79, 74,
  r1= 1.68, r2= 1.98, r3= 4.34, r4= 4.64,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB3  79
# atom 2:     5H    98
# 

 &rst iat= 79, 98,
  r1= 1.3, r2= 1.6, r3= 3.96, r4= 4.26,
  rk2= 50, rk3= 50,
 &end

# atom1:     4HB3  79
# pseudoatom 2:     6HE1  132;      6HE2  136
# 

 &rst iat= 79, -1, 
  igr2= 132, 136, 0,
  r1= 1.55, r2= 1.85, r3= 8.51, r4= 8.81,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB3  79
# atom 2:     6H    122
# 

 &rst iat= 79, 122,
  r1= 1.76, r2= 2.06, r3= 4.42, r4= 4.72,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HE1  84
# atom 2:     4HZ2  87
# 

 &rst iat= 84, 87,
  r1= 2.16, r2= 2.46, r3= 3.06, r4= 3.36,
  rk2= 50, rk3= 50,
 &end


# atom 1:     5HA   100
# atom 2:     5HE   111
# 

 &rst iat= 100, 111,
  r1= 4.08, r2= 4.38, r3= 4.98, r4= 5.28,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HA   100
# atom 2:     5H    98
# 

 &rst iat= 100, 98,
  r1= 2.47, r2= 2.77, r3= 3.37, r4= 3.67,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB2  102
# atom 2:     4HH2  89
# 

 &rst iat= 102, 89,
  r1= 3.98, r2= 4.28, r3= 6.64, r4= 6.94,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB2  102
# atom 2:     4HZ2  87
# 

 &rst iat= 102, 87,
  r1= 4.63, r2= 4.93, r3= 7.29, r4= 7.59,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB2  102
# atom 2:     4HZ3  91
# 

 &rst iat= 102, 91,
  r1= 2.91, r2= 3.21, r3= 5.57, r4= 5.87,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB2  102
# atom 2:     5HA   100
# 

 &rst iat= 102, 100,
  r1= 1.54, r2= 1.84, r3= 4.2, r4= 4.5,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB2  102
# pseudoatom 2:     5HD2  108;      5HD3  109
# 

 &rst iat= 102, -1, 
  igr2= 108, 109, 0,
  r1= 0.715, r2= 1.015, r3= 5.135, r4= 5.435,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB2  102
# atom 2:     5HE   111
# 

 &rst iat= 102, 111,
  r1= 2.43, r2= 2.73, r3= 5.09, r4= 5.39,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB2  102
# pseudoatom 2:     5HG2  105;      5HG3  106
# 

 &rst iat= 102, -1, 
  igr2= 105, 106, 0,
  r1= 0.425, r2= 0.725, r3= 4.845, r4= 5.145,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB2  102
# atom 2:     5H    98
# 

 &rst iat= 102, 98,
  r1= 1.45, r2= 1.75, r3= 4.11, r4= 4.41,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB2  102
# pseudoatom 2:     6HE1  132;      6HE2  136
# 

 &rst iat= 102, -1, 
  igr2= 132, 136, 0,
  r1= 2.4, r2= 2.7, r3= 9.36, r4= 9.66,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB2  102
# atom 2:     6H    122
# 

 &rst iat= 102, 122,
  r1= 2.4, r2= 2.7, r3= 5.06, r4= 5.36,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB3  103
# atom 2:     5HE   111
# 

 &rst iat= 103, 111,
  r1= 2.34, r2= 2.64, r3= 5.0, r4= 5.3,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB3  103
# atom 2:     5H    98
# 

 &rst iat= 103, 98,
  r1= 2.44, r2= 2.74, r3= 5.1, r4= 5.4,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HD2  108;      5HD3  109
# atom2:     4HE1  84
# 

 &rst iat= -1, 84,
  igr1= 108, 109, 0,
  r1= 4.02, r2= 4.32, r3= 6.68, r4= 6.98,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HD2  108;      5HD3  109
# atom2:     4HH2  89
# 

 &rst iat= -1, 89,
  igr1= 108, 109, 0,
  r1= 2.7, r2= 3.0, r3= 5.36, r4= 5.66,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HD2  108;      5HD3  109
# atom2:     4HZ2  87
# 

 &rst iat= -1, 87,
  igr1= 108, 109, 0,
  r1= 2.21, r2= 2.51, r3= 4.87, r4= 5.17,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HD2  108;      5HD3  109
# atom2:     4HZ3  91
# 

 &rst iat= -1, 91,
  igr1= 108, 109, 0,
  r1= 3.63, r2= 3.93, r3= 6.29, r4= 6.59,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HD2  108;      5HD3  109
# atom2:     5HE   111
# 

 &rst iat= -1, 111,
  igr1= 108, 109, 0,
  r1= 1.43, r2= 1.73, r3= 4.09, r4= 4.39,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HE   111
# atom 2:     4HE1  84
# 

 &rst iat= 111, 84,
  r1= 3.16, r2= 3.46, r3= 4.06, r4= 4.36,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HE   111
# atom 2:     4HZ2  87
# 

 &rst iat= 111, 87,
  r1= 2.69, r2= 2.99, r3= 3.59, r4= 3.89,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  105;      5HG3  106
# atom2:     4HE1  84
# 

 &rst iat= -1, 84,
  igr1= 105, 106, 0,
  r1= 2.825, r2= 3.125, r3= 5.485, r4= 5.785,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  105;      5HG3  106
# atom2:     4HH2  89
# 

 &rst iat= -1, 89,
  igr1= 105, 106, 0,
  r1= 4.54, r2= 4.84, r3= 7.2, r4= 7.5,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  105;      5HG3  106
# atom2:     4HZ2  87
# 

 &rst iat= -1, 87,
  igr1= 105, 106, 0,
  r1= 3.505, r2= 3.805, r3= 6.165, r4= 6.465,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  105;      5HG3  106
# atom2:     4HZ3  91
# 

 &rst iat= -1, 91,
  igr1= 105, 106, 0,
  r1= 3.835, r2= 4.135, r3= 6.495, r4= 6.795,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  105;      5HG3  106
# atom2:     5HA   100
# 

 &rst iat= -1, 100,
  igr1= 105, 106, 0,
  r1= 1.73, r2= 2.03, r3= 4.39, r4= 4.69,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  105;      5HG3  106
# atom2:     5HE   111
# 

 &rst iat= -1, 111,
  igr1= 105, 106, 0,
  r1= 1.81, r2= 2.11, r3= 4.47, r4= 4.77,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  105;      5HG3  106
# atom2:     5H    98
# 

 &rst iat= -1, 98,
  igr1= 105, 106, 0,
  r1= 1.83, r2= 2.13, r3= 4.49, r4= 4.79,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  105;      5HG3  106
# atom2:     6H    122
# 

 &rst iat= -1, 122,
  igr1= 105, 106, 0,
  r1= 3.76, r2= 4.06, r3= 6.42, r4= 6.72,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  105;      5HG3  106
# atom2:     6HZ   134
# 

 &rst iat= -1, 134,
  igr1= 105, 106, 0,
  r1= 4.42, r2= 4.72, r3= 7.08, r4= 7.38,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5H    98
# atom 2:     4HZ3  91
# 

 &rst iat= 98, 91,
  r1= 4.1, r2= 4.4, r3= 5.0, r4= 5.3,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5H    98
# atom 2:     4H    74
# 

 &rst iat= 98, 74,
  r1= 4.05, r2= 4.35, r3= 4.95, r4= 5.25,
  rk2= 50, rk3= 50,
 &end

# atom1:     5H    98
# pseudoatom 2:     6HD1  130;      6HD2  138
# 

 &rst iat= 98, -1, 
  igr2= 130, 138, 0,
  r1= 1.71, r2= 2.01, r3= 6.91, r4= 7.21,
  rk2= 50, rk3= 50,
 &end

# atom1:     5H    98
# pseudoatom 2:     6HE1  132;      6HE2  136
# 

 &rst iat= 98, -1, 
  igr2= 132, 136, 0,
  r1= 2.81, r2= 3.11, r3= 8.01, r4= 8.31,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5H    98
# atom 2:     6H    122
# 

 &rst iat= 98, 122,
  r1= 2.23, r2= 2.53, r3= 3.13, r4= 3.43,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HA   124
# atom 2:     1H1   2
# 

 &rst iat= 124, 2,
  r1= 2.19, r2= 2.49, r3= 3.09, r4= 3.39,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HA   124
# atom 2:     2H    26
# 

 &rst iat= 124, 26,
  r1= 4.89, r2= 5.19, r3= 5.79, r4= 6.09,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HA   124
# atom 2:     3H    50
# 

 &rst iat= 124, 50,
  r1= 4.37, r2= 4.67, r3= 5.27, r4= 5.57,
  rk2= 50, rk3= 50,
 &end

# atom1:     6HA   124
# pseudoatom 2:     6HD1  130;      6HD2  138
# 

 &rst iat= 124, -1, 
  igr2= 130, 138, 0,
  r1= 0, r2= 0.19, r3= 5.09, r4= 5.39,
  rk2= 50, rk3= 50,
 &end

# atom1:     6HA   124
# pseudoatom 2:     6HE1  132;      6HE2  136
# 

 &rst iat= 124, -1, 
  igr2= 132, 136, 0,
  r1= 0.82, r2= 1.12, r3= 6.02, r4= 6.32,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HA   124
# atom 2:     6H    122
# 

 &rst iat= 124, 122,
  r1= 2.34, r2= 2.64, r3= 3.24, r4= 3.54,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB2  126
# atom 2:     1H1   2
# 

 &rst iat= 126, 2,
  r1= 1.29, r2= 1.59, r3= 3.95, r4= 4.25,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB2  126
# atom 2:     2H    26
# 

 &rst iat= 126, 26,
  r1= 1.66, r2= 1.96, r3= 4.32, r4= 4.62,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB2  126
# atom 2:     6HB3  127
# 

 &rst iat= 126, 127,
  r1= 0, r2= 0.3, r3= 4.42, r4= 4.72,
  rk2= 50, rk3= 50,
 &end

# atom1:     6HB2  126
# pseudoatom 2:     6HE1  132;      6HE2  136
# 

 &rst iat= 126, -1, 
  igr2= 132, 136, 0,
  r1= 0.02, r2= 0.32, r3= 6.98, r4= 7.28,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB2  126
# atom 2:     6H    122
# 

 &rst iat= 126, 122,
  r1= 1.18, r2= 1.48, r3= 3.84, r4= 4.14,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB3  127
# atom 2:     1H1   2
# 

 &rst iat= 127, 2,
  r1= 0.9, r2= 1.2, r3= 3.56, r4= 3.86,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB3  127
# atom 2:     2H    26
# 

 &rst iat= 127, 26,
  r1= 1.94, r2= 2.24, r3= 4.6, r4= 4.9,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB3  127
# atom 2:     3H    50
# 

 &rst iat= 127, 50,
  r1= 2.24, r2= 2.54, r3= 4.9, r4= 5.2,
  rk2= 50, rk3= 50,
 &end

# atom1:     6HB3  127
# pseudoatom 2:     6HD1  130;      6HD2  138
# 

 &rst iat= 127, -1, 
  igr2= 130, 138, 0,
  r1= 0, r2= 0, r3= 6.11, r4= 6.41,
  rk2= 50, rk3= 50,
 &end

# atom1:     6HB3  127
# pseudoatom 2:     6HE1  132;      6HE2  136
# 

 &rst iat= 127, -1, 
  igr2= 132, 136, 0,
  r1= 0.22, r2= 0.52, r3= 7.18, r4= 7.48,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     6HD1  130;      6HD2  138
# atom2:     1H1   2
# 

 &rst iat= -1, 2,
  igr1= 130, 138, 0,
  r1= 1.16, r2= 1.46, r3= 6.36, r4= 6.66,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     6HD1  130;      6HD2  138
# atom2:     6H    122
# 

 &rst iat= -1, 122,
  igr1= 130, 138, 0,
  r1= 0.31, r2= 0.61, r3= 5.51, r4= 5.81,
  rk2= 50, rk3= 50,
 &end



# atom 1:     4HH2  89                  
# atom 2:     4HE1  84
# 

 &rst iat= 89, 84,
  r1= 3.41, r2= 3.81, r3= 6.41, r4= 6.81,
  rk2= 60, rk3= 60,
 &end

# atom 1:     1H1   2                  
# atom 2:     2H    26
# 

 &rst iat= 2, 26,
  r1= 1.81, r2= 2.21, r3= 3.81, r4= 4.21,
  rk2= 60, rk3= 60,
 &end

# atom 1:     1H1   2                     
# atom 2:     6H    122
# 

 &rst iat= 2, 122,
  r1= 2.12, r2= 2.52, r3= 4.12, r4= 4.52,
  rk2= 60, rk3= 60,
 &end

# atom 1:     4HE3   93                      
# atom 2:     6H    122
# 

 &rst iat= 93, 122,
  r1= 2.6, r2= 3.1, r3= 3.7, r4= 4.1,
  rk2= 60, rk3= 60,
 &end


###################   5 torsional restraints  #########################
#
#
#
# torsion r1    N,    CA,    CB,    CG,
#               1,     3,     5,     8,
# 

 &rst iat= 1, 3, 5, 8, 
  r1= -90, r2= -80, r3= -40, r4= -30,
  rk2= 50, rk3= 50,
 &end

# torsion w4    N,    CA,    CB,    CG,
#              73,    75,    77,     80,
# 

 &rst iat= 73, 75, 77, 80, 
  r1= 150, r2= 160, r3= 200, r4= 210,
  rk2= 50, rk3= 50,
 &end

# torsion f6    N,    CA,    CB,    CG,
#             121,   123,   125,   128,
# 

 &rst iat= 121, 123, 125, 128, 
  r1= -72, r2= -67, r3= -53, r4= -48,
  rk2= 50, rk3= 50,
 &end

# torsion r5    N,    CA,    CB,    CG,
#              97,    99,   101,   104,
# 

 &rst iat= 97, 99, 101, 104,
  r1= -90, r2= -80, r3= -40, r4= -30,
  rk2= 50, rk3= 50,
 &end

# torsion w3    N,    CA,    CB,    CG,
#              49,    51,    53,    56,
# 

 &rst iat= 49, 51, 53, 56,
  r1= 48, r2= 53, r3= 67, r4= 72,
  rk2= 50, rk3= 50,
 &end






############### chirality and trans omega restraints #############




#
#  chirality for residue 1 atoms:  CA CG HB2 HB3
 &rst iat=3,8,6,7, 
   r1=10., r2=60., r3=80., r4=130., rk2 = 150., rk3=150.,  &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=73,95,76,77, &end
#
#  chirality for residue 5 atoms:  CA CG HB2 HB3
 &rst iat=99,104,102,103, &end
#
#  chirality for residue 5 atoms:  CB CD HG2 HG3
 &rst iat=101,107,105,106, &end
#
#  chirality for residue 5 atoms:  CG NE HD2 HD3
 &rst iat=104,110,108,109, &end
#
#  chirality for residue 5 atoms:  N C HA CB
 &rst iat=97,119,100,101, &end
#
#  chirality for residue 6 atoms:  CA CG HB2 HB3
 &rst iat=123,128,126,127, &end
#
#  chirality for residue 6 atoms:  N C HA CB
 &rst iat=121,139,124,125, &end
#
#  trans-omega constraint for residue 1
 &rst iat=3,1,139,123, 
   r1=150., r2=170., r3=190., r4=210., rk2 = 150., rk3= 150.,  &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=99,97,95,75, &end
#
#  trans-omega constraint for residue 6
 &rst iat=123,121,119,99, &end



  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H    ARG   1           H        ARG   1  -0.323   0.796   3.057
    2    HA   ARG   1           HA       ARG   1   1.995   0.451   4.721
    3   1HB   ARG   1          HB2       ARG   1  -0.912  -0.346   5.148
    4   2HB   ARG   1          HB3       ARG   1   0.353  -0.167   6.381
    5   1HG   ARG   1          HG2       ARG   1   0.593   2.263   5.636
    6   2HG   ARG   1          HG3       ARG   1  -0.849   2.047   4.632
    7   1HD   ARG   1          HD2       ARG   1  -0.695   1.691   7.622
    8   2HD   ARG   1          HD3       ARG   1  -1.339   3.106   6.757
    9    HE   ARG   1           HE       ARG   1  -2.608   0.482   7.133
   10   1HH1  ARG   1          1HH1      ARG   1  -2.787   3.593   5.390
   11   2HH1  ARG   1          2HH1      ARG   1  -4.486   3.397   5.021
   12   1HH2  ARG   1          1HH2      ARG   1  -4.795   0.282   6.636
   13   2HH2  ARG   1          2HH2      ARG   1  -5.619   1.527   5.723
   14    H    ARG   2           H        ARG   2  -0.485  -1.835   3.427
   15    HA   ARG   2           HA       ARG   2   0.834  -4.123   4.482
   16   1HB   ARG   2          HB2       ARG   2  -1.310  -4.075   2.330
   17   2HB   ARG   2          HB3       ARG   2  -0.974  -5.332   3.518
   18   1HG   ARG   2          HG2       ARG   2  -1.695  -3.701   5.328
   19   2HG   ARG   2          HG3       ARG   2  -2.130  -2.552   4.050
   20   1HD   ARG   2          HD2       ARG   2  -4.137  -3.639   4.720
   21   2HD   ARG   2          HD3       ARG   2  -3.716  -4.212   3.103
   22    HE   ARG   2           HE       ARG   2  -3.275  -6.325   3.928
   23   1HH1  ARG   2          1HH1      ARG   2  -3.817  -4.150   6.706
   24   2HH1  ARG   2          2HH1      ARG   2  -3.944  -5.471   7.847
   25   1HH2  ARG   2          1HH2      ARG   2  -3.480  -8.002   5.442
   26   2HH2  ARG   2          2HH2      ARG   2  -3.752  -7.642   7.133
   27    H    TRP   3           H        TRP   3   1.099  -2.419   1.401
   28    HA   TRP   3           HA       TRP   3   3.133  -4.001   0.257
   29   1HB   TRP   3          HB2       TRP   3   1.726  -4.735  -1.681
   30   2HB   TRP   3          HB3       TRP   3   1.544  -5.607  -0.197
   31    HD1  TRP   3           HD1      TRP   3  -0.456  -6.563  -1.609
   32    HE1  TRP   3           HE1      TRP   3  -2.933  -6.099  -1.420
   33    HE3  TRP   3           HE3      TRP   3  -0.308  -1.775   0.397
   34    HZ2  TRP   3           HZ2      TRP   3  -4.648  -4.003  -0.473
   35    HZ3  TRP   3           HZ3      TRP   3  -2.381  -0.654   0.971
   36    HH2  TRP   3           HH2      TRP   3  -4.572  -1.735   0.554
   37    H    TRP   4           H        TRP   4   3.202  -3.244  -2.207
   38    HA   TRP   4           HA       TRP   4   3.757  -1.596  -3.591
   39   1HB   TRP   4          HB2       TRP   4   1.318  -2.237  -3.848
   40   2HB   TRP   4          HB3       TRP   4   0.889  -0.760  -3.022
   41    HD1  TRP   4           HD1      TRP   4   3.281  -1.514  -5.995
   42    HE1  TRP   4           HE1      TRP   4   2.833   0.128  -7.884
   43    HE3  TRP   4           HE3      TRP   4  -0.546   1.137  -3.858
   44    HZ2  TRP   4           HZ2      TRP   4   1.055   2.357  -8.411
   45    HZ3  TRP   4           HZ3      TRP   4  -1.592   3.018  -5.081
   46    HH2  TRP   4           HH2      TRP   4  -0.800   3.640  -7.349
   47    H    ARG   5           H        ARG   5   1.950   1.152  -3.231
   48    HA   ARG   5           HA       ARG   5   4.108   2.694  -2.072
   49   1HB   ARG   5          HB2       ARG   5   1.354   3.409  -3.161
   50   2HB   ARG   5          HB3       ARG   5   2.557   4.584  -2.610
   51   1HG   ARG   5          HG2       ARG   5   4.174   3.730  -4.297
   52   2HG   ARG   5          HG3       ARG   5   2.942   2.607  -4.898
   53   1HD   ARG   5          HD2       ARG   5   1.464   4.554  -5.420
   54   2HD   ARG   5          HD3       ARG   5   2.760   5.642  -4.886
   55    HE   ARG   5           HE       ARG   5   3.510   3.676  -6.926
   56   1HH1  ARG   5          1HH2      ARG   5   2.396   7.023  -6.390
   57   2HH1  ARG   5          2HH2      ARG   5   2.941   7.561  -7.963
   58   1HH2  ARG   5          1HH1      ARG   5   4.184   4.418  -8.953
   59   2HH2  ARG   5          2HH1      ARG   5   3.950   6.091  -9.409
   60    H    PHE   6           H        PHE   6   1.342   1.068  -0.746
   61    HA   PHE   6           HA       PHE   6   1.098   2.916   1.506
   62   1HB   PHE   6          HB2       PHE   6  -0.832   0.988   0.235
   63   2HB   PHE   6          HB3       PHE   6  -1.149   1.823   1.760
   64    HD1  PHE   6           HD1      PHE   6  -0.974   2.233  -1.885
   65    HD2  PHE   6           HD2      PHE   6  -1.249   4.315   1.882
   66    HE1  PHE   6           HE1      PHE   6  -1.630   4.312  -3.072
   67    HE2  PHE   6           HE2      PHE   6  -1.908   6.383   0.688
   68    HZ   PHE   6           HZ       PHE   6  -2.091   6.389  -1.791
  Start of MODEL    2
    1    H    ARG   1           H        ARG   1  -0.170   1.115   3.339
    2    HA   ARG   1           HA       ARG   1   1.974   0.238   4.916
    3   1HB   ARG   1          HB2       ARG   1  -0.970  -0.545   5.075
    4   2HB   ARG   1          HB3       ARG   1   0.214  -0.755   6.364
    5   1HG   ARG   1          HG2       ARG   1  -0.754   1.884   5.192
    6   2HG   ARG   1          HG3       ARG   1  -1.310   1.127   6.687
    7   1HD   ARG   1          HD2       ARG   1   1.025   1.251   7.589
    8   2HD   ARG   1          HD3       ARG   1   1.507   2.159   6.143
    9    HE   ARG   1           HE       ARG   1  -0.414   3.747   6.846
   10   1HH1  ARG   1          1HH1      ARG   1   1.672   2.071   9.214
   11   2HH1  ARG   1          2HH1      ARG   1   1.453   3.311  10.427
   12   1HH2  ARG   1          1HH2      ARG   1  -0.639   5.329   8.444
   13   2HH2  ARG   1          2HH2      ARG   1   0.153   5.144   9.993
   14    H    ARG   2           H        ARG   2  -0.534  -1.908   3.471
   15    HA   ARG   2           HA       ARG   2   0.793  -4.258   4.332
   16   1HB   ARG   2          HB2       ARG   2  -1.230  -4.337   2.099
   17   2HB   ARG   2          HB3       ARG   2  -1.003  -5.427   3.461
   18   1HG   ARG   2          HG2       ARG   2  -1.883  -3.498   4.948
   19   2HG   ARG   2          HG3       ARG   2  -2.299  -2.676   3.431
   20   1HD   ARG   2          HD2       ARG   2  -4.288  -3.718   4.055
   21   2HD   ARG   2          HD3       ARG   2  -3.627  -4.776   2.809
   22    HE   ARG   2           HE       ARG   2  -2.919  -6.332   4.520
   23   1HH1  ARG   2          1HH1      ARG   2  -5.111  -3.797   5.760
   24   2HH1  ARG   2          2HH1      ARG   2  -5.525  -4.723   7.186
   25   1HH2  ARG   2          1HH2      ARG   2  -3.486  -7.474   6.382
   26   2HH2  ARG   2          2HH2      ARG   2  -4.611  -6.790   7.534
   27    H    TRP   3           H        TRP   3   1.040  -2.374   1.369
   28    HA   TRP   3           HA       TRP   3   3.088  -3.924   0.147
   29   1HB   TRP   3          HB2       TRP   3   1.727  -4.555  -1.835
   30   2HB   TRP   3          HB3       TRP   3   1.406  -5.464  -0.396
   31    HD1  TRP   3           HD1      TRP   3  -0.505  -6.125  -2.225
   32    HE1  TRP   3           HE1      TRP   3  -2.963  -5.562  -2.163
   33    HE3  TRP   3           HE3      TRP   3  -0.324  -1.734   0.520
   34    HZ2  TRP   3           HZ2      TRP   3  -4.671  -3.539  -1.024
   35    HZ3  TRP   3           HZ3      TRP   3  -2.384  -0.594   1.110
   36    HH2  TRP   3           HH2      TRP   3  -4.580  -1.466   0.356
   37    H    TRP   4           H        TRP   4   3.321  -3.089  -2.149
   38    HA   TRP   4           HA       TRP   4   3.943  -1.378  -3.492
   39   1HB   TRP   4          HB2       TRP   4   1.568  -2.221  -3.864
   40   2HB   TRP   4          HB3       TRP   4   0.993  -0.750  -3.138
   41    HD1  TRP   4           HD1      TRP   4   3.506  -1.570  -5.999
   42    HE1  TRP   4           HE1      TRP   4   2.970  -0.117  -8.016
   43    HE3  TRP   4           HE3      TRP   4  -0.332   1.148  -3.993
   44    HZ2  TRP   4           HZ2      TRP   4   0.989   1.886  -8.747
   45    HZ3  TRP   4           HZ3      TRP   4  -1.576   2.776  -5.402
   46    HH2  TRP   4           HH2      TRP   4  -0.922   3.151  -7.769
   47    H    ARG   5           H        ARG   5   1.797   1.146  -3.104
   48    HA   ARG   5           HA       ARG   5   3.829   2.928  -2.072
   49   1HB   ARG   5          HB2       ARG   5   0.982   3.320  -3.083
   50   2HB   ARG   5          HB3       ARG   5   2.013   4.649  -2.518
   51   1HG   ARG   5          HG2       ARG   5   3.745   4.044  -4.153
   52   2HG   ARG   5          HG3       ARG   5   2.732   2.710  -4.740
   53   1HD   ARG   5          HD2       ARG   5   1.004   4.434  -5.391
   54   2HD   ARG   5          HD3       ARG   5   2.206   5.681  -5.002
   55    HE   ARG   5           HE       ARG   5   2.750   3.454  -6.918
   56   1HH1  ARG   5          1HH2      ARG   5   2.779   6.976  -6.338
   57   2HH1  ARG   5          2HH2      ARG   5   3.644   7.303  -7.824
   58   1HH2  ARG   5          1HH1      ARG   5   3.836   3.930  -8.816
   59   2HH2  ARG   5          2HH1      ARG   5   4.240   5.582  -9.224
   60    H    PHE   6           H        PHE   6   1.201   1.166  -0.594
   61    HA   PHE   6           HA       PHE   6   1.231   2.914   1.781
   62   1HB   PHE   6          HB2       PHE   6  -0.941   1.229   0.521
   63   2HB   PHE   6          HB3       PHE   6  -1.094   1.978   2.106
   64    HD1  PHE   6           HD1      PHE   6  -1.109   4.420   2.416
   65    HD2  PHE   6           HD2      PHE   6  -1.042   2.657  -1.523
   66    HE1  PHE   6           HE1      PHE   6  -1.725   6.604   1.425
   67    HE2  PHE   6           HE2      PHE   6  -1.647   4.851  -2.506
   68    HZ   PHE   6           HZ       PHE   6  -1.985   6.831  -1.035
  Start of MODEL    3
    1    H    ARG   1           H        ARG   1   0.069   1.314   3.169
    2    HA   ARG   1           HA       ARG   1   2.131   0.610   4.903
    3   1HB   ARG   1          HB2       ARG   1  -0.831  -0.086   4.970
    4   2HB   ARG   1          HB3       ARG   1   0.265  -0.205   6.352
    5   1HG   ARG   1          HG2       ARG   1   0.634   2.196   6.366
    6   2HG   ARG   1          HG3       ARG   1  -0.273   2.417   4.865
    7   1HD   ARG   1          HD2       ARG   1  -1.462   1.362   7.456
    8   2HD   ARG   1          HD3       ARG   1  -1.578   3.033   6.891
    9    HE   ARG   1           HE       ARG   1  -3.007   0.680   5.867
   10   1HH1  ARG   1          1HH2      ARG   1  -2.246   4.115   5.266
   11   2HH1  ARG   1          2HH2      ARG   1  -3.534   4.294   4.096
   12   1HH2  ARG   1          1HH1      ARG   1  -4.638   0.958   4.336
   13   2HH2  ARG   1          2HH1      ARG   1  -4.883   2.512   3.573
   14    H    ARG   2           H        ARG   2  -0.383  -1.718   3.756
   15    HA   ARG   2           HA       ARG   2   1.100  -3.980   4.672
   16   1HB   ARG   2          HB2       ARG   2  -1.286  -3.973   2.806
   17   2HB   ARG   2          HB3       ARG   2  -0.694  -5.287   3.826
   18   1HG   ARG   2          HG2       ARG   2  -1.083  -3.629   5.806
   19   2HG   ARG   2          HG3       ARG   2  -2.072  -2.711   4.649
   20   1HD   ARG   2          HD2       ARG   2  -2.453  -5.613   5.464
   21   2HD   ARG   2          HD3       ARG   2  -3.410  -4.243   6.039
   22    HE   ARG   2           HE       ARG   2  -3.364  -5.397   3.303
   23   1HH1  ARG   2          1HH1      ARG   2  -4.918  -3.120   5.566
   24   2HH1  ARG   2          2HH1      ARG   2  -6.412  -3.058   4.657
   25   1HH2  ARG   2          1HH2      ARG   2  -5.378  -5.350   2.198
   26   2HH2  ARG   2          2HH2      ARG   2  -6.669  -4.313   2.764
   27    H    TRP   3           H        TRP   3   0.835  -2.354   1.506
   28    HA   TRP   3           HA       TRP   3   2.824  -3.916   0.227
   29   1HB   TRP   3          HB2       TRP   3   1.274  -4.842  -1.500
   30   2HB   TRP   3          HB3       TRP   3   1.305  -5.625   0.047
   31    HD1  TRP   3           HD1      TRP   3  -0.761  -6.803  -1.066
   32    HE1  TRP   3           HE1      TRP   3  -3.222  -6.488  -0.576
   33    HE3  TRP   3           HE3      TRP   3  -0.699  -1.919   0.661
   34    HZ2  TRP   3           HZ2      TRP   3  -4.987  -4.367   0.209
   35    HZ3  TRP   3           HZ3      TRP   3  -2.771  -0.899   1.438
   36    HH2  TRP   3           HH2      TRP   3  -4.940  -2.067   1.168
   37    H    TRP   4           H        TRP   4   2.754  -3.337  -2.186
   38    HA   TRP   4           HA       TRP   4   3.303  -1.784  -3.647
   39   1HB   TRP   4          HB2       TRP   4   0.764  -2.017  -3.765
   40   2HB   TRP   4          HB3       TRP   4   0.639  -0.504  -2.912
   41    HD1  TRP   4           HD1      TRP   4   2.804  -1.504  -5.986
   42    HE1  TRP   4           HE1      TRP   4   2.566   0.267  -7.792
   43    HE3  TRP   4           HE3      TRP   4  -0.579   1.557  -3.661
   44    HZ2  TRP   4           HZ2      TRP   4   1.119   2.754  -8.185
   45    HZ3  TRP   4           HZ3      TRP   4  -1.359   3.628  -4.778
   46    HH2  TRP   4           HH2      TRP   4  -0.516   4.237  -7.029
   47    H    ARG   5           H        ARG   5   2.062   1.234  -3.229
   48    HA   ARG   5           HA       ARG   5   4.436   2.338  -2.015
   49   1HB   ARG   5          HB2       ARG   5   1.813   3.540  -3.002
   50   2HB   ARG   5          HB3       ARG   5   3.219   4.471  -2.468
   51   1HG   ARG   5          HG2       ARG   5   4.599   3.456  -4.262
   52   2HG   ARG   5          HG3       ARG   5   3.198   2.525  -4.819
   53   1HD   ARG   5          HD2       ARG   5   1.972   4.676  -5.216
   54   2HD   ARG   5          HD3       ARG   5   3.452   5.555  -4.782
   55    HE   ARG   5           HE       ARG   5   3.956   3.583  -6.815
   56   1HH1  ARG   5          2HH2      ARG   5   2.587   6.849  -6.411
   57   2HH1  ARG   5          1HH2      ARG   5   2.906   7.299  -8.070
   58   1HH2  ARG   5          1HH1      ARG   5   4.346   4.208  -8.956
   59   2HH2  ARG   5          2HH1      ARG   5   3.900   5.806  -9.508
   60    H    PHE   6           H        PHE   6   1.311   1.240  -0.818
   61    HA   PHE   6           HA       PHE   6   1.294   2.938   1.518
   62   1HB   PHE   6          HB2       PHE   6  -0.605   0.774   0.568
   63   2HB   PHE   6          HB3       PHE   6  -0.924   1.966   1.824
   64    HD1  PHE   6           HD1      PHE   6  -2.037   1.217  -1.244
   65    HD2  PHE   6           HD2      PHE   6  -0.129   4.540   0.752
   66    HE1  PHE   6           HE1      PHE   6  -3.029   2.785  -2.882
   67    HE2  PHE   6           HE2      PHE   6  -1.106   6.090  -0.904
   68    HZ   PHE   6           HZ       PHE   6  -2.561   5.221  -2.725
  Start of MODEL    4
    1    H    ARG   1           H        ARG   1  -0.303   0.899   3.124
    2    HA   ARG   1           HA       ARG   1   1.728   0.481   4.990
    3   1HB   ARG   1          HB2       ARG   1  -1.139  -0.519   4.936
    4   2HB   ARG   1          HB3       ARG   1  -0.064  -0.424   6.344
    5   1HG   ARG   1          HG2       ARG   1   0.143   2.088   5.838
    6   2HG   ARG   1          HG3       ARG   1  -1.188   1.888   4.688
    7   1HD   ARG   1          HD2       ARG   1  -1.260   1.252   7.647
    8   2HD   ARG   1          HD3       ARG   1  -1.920   2.707   6.868
    9    HE   ARG   1           HE       ARG   1  -3.497   1.261   5.654
   10   1HH1  ARG   1          1HH2      ARG   1  -2.198  -0.013   8.723
   11   2HH1  ARG   1          2HH2      ARG   1  -3.585  -1.049   8.980
   12   1HH2  ARG   1          1HH1      ARG   1  -5.237  -0.101   6.020
   13   2HH2  ARG   1          2HH1      ARG   1  -5.298  -1.097   7.456
   14    H    ARG   2           H        ARG   2  -0.461  -1.974   3.547
   15    HA   ARG   2           HA       ARG   2   1.094  -4.138   4.557
   16   1HB   ARG   2          HB2       ARG   2  -1.245  -4.171   2.607
   17   2HB   ARG   2          HB3       ARG   2  -0.706  -5.474   3.672
   18   1HG   ARG   2          HG2       ARG   2  -1.260  -3.959   5.648
   19   2HG   ARG   2          HG3       ARG   2  -1.941  -2.799   4.497
   20   1HD   ARG   2          HD2       ARG   2  -3.760  -4.042   5.392
   21   2HD   ARG   2          HD3       ARG   2  -3.543  -4.521   3.705
   22    HE   ARG   2           HE       ARG   2  -2.887  -6.632   4.356
   23   1HH1  ARG   2          1HH1      ARG   2  -3.027  -4.596   7.282
   24   2HH1  ARG   2          2HH1      ARG   2  -2.879  -5.959   8.367
   25   1HH2  ARG   2          1HH2      ARG   2  -2.739  -8.375   5.807
   26   2HH2  ARG   2          2HH2      ARG   2  -2.715  -8.093   7.533
   27    H    TRP   3           H        TRP   3   1.024  -2.429   1.477
   28    HA   TRP   3           HA       TRP   3   3.092  -3.940   0.249
   29   1HB   TRP   3          HB2       TRP   3   1.625  -4.716  -1.665
   30   2HB   TRP   3          HB3       TRP   3   1.647  -5.626  -0.191
   31    HD1  TRP   3           HD1      TRP   3  -0.379  -6.822  -1.226
   32    HE1  TRP   3           HE1      TRP   3  -2.867  -6.515  -0.890
   33    HE3  TRP   3           HE3      TRP   3  -0.457  -1.867   0.284
   34    HZ2  TRP   3           HZ2      TRP   3  -4.668  -4.473   0.013
   35    HZ3  TRP   3           HZ3      TRP   3  -2.569  -0.829   0.901
   36    HH2  TRP   3           HH2      TRP   3  -4.694  -2.106   0.788
   37    H    TRP   4           H        TRP   4   3.089  -3.223  -2.213
   38    HA   TRP   4           HA       TRP   4   3.615  -1.584  -3.601
   39   1HB   TRP   4          HB2       TRP   4   1.129  -2.123  -3.788
   40   2HB   TRP   4          HB3       TRP   4   0.799  -0.619  -2.972
   41    HD1  TRP   4           HD1      TRP   4   3.172  -1.446  -5.944
   42    HE1  TRP   4           HE1      TRP   4   2.770   0.197  -7.838
   43    HE3  TRP   4           HE3      TRP   4  -0.632   1.283  -3.847
   44    HZ2  TRP   4           HZ2      TRP   4   1.020   2.437  -8.402
   45    HZ3  TRP   4           HZ3      TRP   4  -1.648   3.161  -5.110
   46    HH2  TRP   4           HH2      TRP   4  -0.832   3.748  -7.371
   47    H    ARG   5           H        ARG   5   1.913   1.215  -3.151
   48    HA   ARG   5           HA       ARG   5   4.141   2.672  -2.017
   49   1HB   ARG   5          HB2       ARG   5   1.360   3.473  -2.982
   50   2HB   ARG   5          HB3       ARG   5   2.615   4.607  -2.463
   51   1HG   ARG   5          HG2       ARG   5   4.129   3.761  -4.247
   52   2HG   ARG   5          HG3       ARG   5   2.851   2.670  -4.809
   53   1HD   ARG   5          HD2       ARG   5   1.384   4.639  -5.241
   54   2HD   ARG   5          HD3       ARG   5   2.705   5.709  -4.730
   55    HE   ARG   5           HE       ARG   5   3.510   3.852  -6.800
   56   1HH1  ARG   5          1HH2      ARG   5   1.884   6.989  -6.317
   57   2HH1  ARG   5          2HH2      ARG   5   2.279   7.553  -7.925
   58   1HH2  ARG   5          1HH1      ARG   5   3.997   4.626  -8.866
   59   2HH2  ARG   5          2HH1      ARG   5   3.472   6.217  -9.365
   60    H    PHE   6           H        PHE   6   1.311   1.131  -0.700
   61    HA   PHE   6           HA       PHE   6   1.183   2.889   1.620
   62   1HB   PHE   6          HB2       PHE   6  -0.797   0.927   0.457
   63   2HB   PHE   6          HB3       PHE   6  -1.092   1.982   1.839
   64    HD1  PHE   6           HD1      PHE   6  -1.805   1.721  -1.542
   65    HD2  PHE   6           HD2      PHE   6  -0.277   4.594   1.300
   66    HE1  PHE   6           HE1      PHE   6  -2.473   3.579  -3.036
   67    HE2  PHE   6           HE2      PHE   6  -0.910   6.434  -0.223
   68    HZ   PHE   6           HZ       PHE   6  -2.004   5.933  -2.398
  Start of MODEL    5
    1    H    ARG   1           H        ARG   1  -0.403   1.121   2.990
    2    HA   ARG   1           HA       ARG   1   1.325   0.411   4.980
    3   1HB   ARG   1          HB2       ARG   1  -1.569  -0.275   4.439
    4   2HB   ARG   1          HB3       ARG   1  -0.724  -0.896   5.850
    5   1HG   ARG   1          HG2       ARG   1  -1.810   1.057   6.587
    6   2HG   ARG   1          HG3       ARG   1  -0.088   1.391   6.520
    7   1HD   ARG   1          HD2       ARG   1  -0.796   3.328   5.628
    8   2HD   ARG   1          HD3       ARG   1  -0.769   2.462   4.111
    9    HE   ARG   1           HE       ARG   1  -3.007   3.457   5.611
   10   1HH1  ARG   1          1HH2      ARG   1  -2.250   1.017   3.120
   11   2HH1  ARG   1          2HH2      ARG   1  -3.858   1.084   2.432
   12   1HH2  ARG   1          1HH1      ARG   1  -5.050   3.535   4.651
   13   2HH2  ARG   1          2HH1      ARG   1  -5.431   2.499   3.294
   14    H    ARG   2           H        ARG   2  -0.665  -2.023   3.236
   15    HA   ARG   2           HA       ARG   2   0.703  -4.266   4.343
   16   1HB   ARG   2          HB2       ARG   2  -1.104  -4.047   1.898
   17   2HB   ARG   2          HB3       ARG   2  -0.702  -5.538   2.742
   18   1HG   ARG   2          HG2       ARG   2  -1.952  -4.856   4.681
   19   2HG   ARG   2          HG3       ARG   2  -2.159  -3.209   4.052
   20   1HD   ARG   2          HD2       ARG   2  -4.221  -4.528   3.772
   21   2HD   ARG   2          HD3       ARG   2  -3.549  -3.967   2.234
   22    HE   ARG   2           HE       ARG   2  -2.611  -6.610   2.859
   23   1HH1  ARG   2          1HH2      ARG   2  -5.480  -4.900   1.615
   24   2HH1  ARG   2          2HH2      ARG   2  -6.035  -6.282   0.697
   25   1HH2  ARG   2          1HH1      ARG   2  -3.365  -8.376   1.646
   26   2HH2  ARG   2          2HH1      ARG   2  -4.840  -8.242   0.715
   27    H    TRP   3           H        TRP   3   1.055  -2.446   1.383
   28    HA   TRP   3           HA       TRP   3   3.371  -3.830   0.368
   29   1HB   TRP   3          HB2       TRP   3   2.257  -4.741  -1.666
   30   2HB   TRP   3          HB3       TRP   3   1.929  -5.567  -0.184
   31    HD1  TRP   3           HD1      TRP   3   0.220  -6.663  -1.907
   32    HE1  TRP   3           HE1      TRP   3  -2.286  -6.351  -2.081
   33    HE3  TRP   3           HE3      TRP   3  -0.232  -1.898   0.103
   34    HZ2  TRP   3           HZ2      TRP   3  -4.253  -4.403  -1.355
   35    HZ3  TRP   3           HZ3      TRP   3  -2.436  -0.923   0.393
   36    HH2  TRP   3           HH2      TRP   3  -4.473  -2.146  -0.324
   37    H    TRP   4           H        TRP   4   3.470  -3.163  -2.155
   38    HA   TRP   4           HA       TRP   4   3.907  -1.529  -3.626
   39   1HB   TRP   4          HB2       TRP   4   1.501  -2.245  -3.832
   40   2HB   TRP   4          HB3       TRP   4   1.026  -0.808  -2.959
   41    HD1  TRP   4           HD1      TRP   4   3.213  -1.493  -6.104
   42    HE1  TRP   4           HE1      TRP   4   2.516   0.086  -7.972
   43    HE3  TRP   4           HE3      TRP   4  -0.405   1.144  -3.611
   44    HZ2  TRP   4           HZ2      TRP   4   0.564   2.197  -8.381
   45    HZ3  TRP   4           HZ3      TRP   4  -1.667   2.926  -4.776
   46    HH2  TRP   4           HH2      TRP   4  -1.199   3.458  -7.152
   47    H    ARG   5           H        ARG   5   2.037   1.170  -3.174
   48    HA   ARG   5           HA       ARG   5   4.193   2.752  -2.062
   49   1HB   ARG   5          HB2       ARG   5   1.369   3.457  -2.952
   50   2HB   ARG   5          HB3       ARG   5   2.640   4.618  -2.536
   51   1HG   ARG   5          HG2       ARG   5   4.067   3.735  -4.371
   52   2HG   ARG   5          HG3       ARG   5   2.796   2.579  -4.797
   53   1HD   ARG   5          HD2       ARG   5   1.247   4.596  -5.112
   54   2HD   ARG   5          HD3       ARG   5   2.714   5.597  -5.037
   55    HE   ARG   5           HE       ARG   5   2.913   3.344  -6.855
   56   1HH1  ARG   5          1HH1      ARG   5   1.817   6.732  -6.674
   57   2HH1  ARG   5          2HH1      ARG   5   1.810   6.930  -8.412
   58   1HH2  ARG   5          1HH2      ARG   5   2.860   3.635  -9.092
   59   2HH2  ARG   5          2HH2      ARG   5   2.404   5.177  -9.784
   60    H    PHE   6           H        PHE   6   1.394   1.134  -0.744
   61    HA   PHE   6           HA       PHE   6   1.218   2.875   1.599
   62   1HB   PHE   6          HB2       PHE   6  -0.766   1.059   0.204
   63   2HB   PHE   6          HB3       PHE   6  -1.104   1.958   1.670
   64    HD1  PHE   6           HD1      PHE   6  -1.653   2.107  -1.746
   65    HD2  PHE   6           HD2      PHE   6  -0.379   4.582   1.555
   66    HE1  PHE   6           HE1      PHE   6  -2.410   4.136  -2.955
   67    HE2  PHE   6           HE2      PHE   6  -1.118   6.597   0.326
   68    HZ   PHE   6           HZ       PHE   6  -2.136   6.379  -1.931
  Start of MODEL    6
    1    H    ARG   1           H        ARG   1  -0.128   1.345   3.141
    2    HA   ARG   1           HA       ARG   1   1.726   0.650   5.054
    3   1HB   ARG   1          HB2       ARG   1  -1.210  -0.084   4.749
    4   2HB   ARG   1          HB3       ARG   1  -0.311  -0.327   6.247
    5   1HG   ARG   1          HG2       ARG   1  -0.192   1.940   6.733
    6   2HG   ARG   1          HG3       ARG   1  -0.227   2.435   5.044
    7   1HD   ARG   1          HD2       ARG   1  -2.277   3.130   6.034
    8   2HD   ARG   1          HD3       ARG   1  -2.618   1.844   4.882
    9    HE   ARG   1           HE       ARG   1  -2.918   0.288   6.720
   10   1HH1  ARG   1          1HH1      ARG   1  -2.934   3.722   7.705
   11   2HH1  ARG   1          2HH1      ARG   1  -3.883   3.401   9.139
   12   1HH2  ARG   1          1HH2      ARG   1  -4.150  -0.061   8.574
   13   2HH2  ARG   1          2HH2      ARG   1  -4.565   1.273   9.628
   14    H    ARG   2           H        ARG   2  -0.428  -1.704   3.398
   15    HA   ARG   2           HA       ARG   2   0.858  -3.995   4.547
   16   1HB   ARG   2          HB2       ARG   2  -1.244  -3.663   2.366
   17   2HB   ARG   2          HB3       ARG   2  -0.881  -5.178   3.194
   18   1HG   ARG   2          HG2       ARG   2  -1.828  -4.435   5.225
   19   2HG   ARG   2          HG3       ARG   2  -1.714  -2.730   4.786
   20   1HD   ARG   2          HD2       ARG   2  -3.993  -3.246   4.664
   21   2HD   ARG   2          HD3       ARG   2  -3.414  -3.054   3.005
   22    HE   ARG   2           HE       ARG   2  -3.276  -5.805   3.705
   23   1HH1  ARG   2          1HH2      ARG   2  -5.732  -3.300   3.093
   24   2HH1  ARG   2          2HH2      ARG   2  -6.959  -4.455   2.627
   25   1HH2  ARG   2          1HH1      ARG   2  -4.908  -7.283   3.097
   26   2HH2  ARG   2          2HH1      ARG   2  -6.491  -6.703   2.630
   27    H    TRP   3           H        TRP   3   0.707  -2.499   1.289
   28    HA   TRP   3           HA       TRP   3   3.004  -3.933   0.270
   29   1HB   TRP   3          HB2       TRP   3   1.603  -4.808  -1.630
   30   2HB   TRP   3          HB3       TRP   3   1.508  -5.616  -0.095
   31    HD1  TRP   3           HD1      TRP   3  -0.485  -6.802  -1.225
   32    HE1  TRP   3           HE1      TRP   3  -2.979  -6.414  -1.051
   33    HE3  TRP   3           HE3      TRP   3  -0.517  -1.788   0.092
   34    HZ2  TRP   3           HZ2      TRP   3  -4.768  -4.301  -0.318
   35    HZ3  TRP   3           HZ3      TRP   3  -2.628  -0.677   0.549
   36    HH2  TRP   3           HH2      TRP   3  -4.778  -1.905   0.363
   37    H    TRP   4           H        TRP   4   3.105  -3.317  -2.216
   38    HA   TRP   4           HA       TRP   4   3.668  -1.714  -3.656
   39   1HB   TRP   4          HB2       TRP   4   1.208  -2.148  -3.934
   40   2HB   TRP   4          HB3       TRP   4   0.870  -0.726  -2.982
   41    HD1  TRP   4           HD1      TRP   4   3.392  -1.042  -5.917
   42    HE1  TRP   4           HE1      TRP   4   2.844   0.707  -7.678
   43    HE3  TRP   4           HE3      TRP   4  -0.846   0.903  -3.808
   44    HZ2  TRP   4           HZ2      TRP   4   0.817   2.739  -8.128
   45    HZ3  TRP   4           HZ3      TRP   4  -2.072   2.738  -4.935
   46    HH2  TRP   4           HH2      TRP   4  -1.245   3.670  -7.082
   47    H    ARG   5           H        ARG   5   2.090   1.157  -3.176
   48    HA   ARG   5           HA       ARG   5   4.346   2.522  -1.989
   49   1HB   ARG   5          HB2       ARG   5   1.568   3.404  -2.881
   50   2HB   ARG   5          HB3       ARG   5   2.845   4.503  -2.342
   51   1HG   ARG   5          HG2       ARG   5   4.288   3.823  -4.207
   52   2HG   ARG   5          HG3       ARG   5   3.088   2.632  -4.739
   53   1HD   ARG   5          HD2       ARG   5   1.436   4.487  -5.059
   54   2HD   ARG   5          HD3       ARG   5   2.718   5.651  -4.665
   55    HE   ARG   5           HE       ARG   5   3.655   3.928  -6.710
   56   1HH1  ARG   5          1HH2      ARG   5   1.242   6.527  -6.333
   57   2HH1  ARG   5          2HH2      ARG   5   1.286   6.949  -8.030
   58   1HH2  ARG   5          1HH1      ARG   5   3.670   4.503  -8.895
   59   2HH2  ARG   5          2HH1      ARG   5   2.660   5.807  -9.477
   60    H    PHE   6           H        PHE   6   1.293   1.158  -0.785
   61    HA   PHE   6           HA       PHE   6   1.227   2.836   1.555
   62   1HB   PHE   6          HB2       PHE   6  -0.713   0.925   0.235
   63   2HB   PHE   6          HB3       PHE   6  -1.068   1.793   1.724
   64    HD1  PHE   6           HD1      PHE   6  -1.270   4.257   1.797
   65    HD2  PHE   6           HD2      PHE   6  -0.683   2.144  -1.914
   66    HE1  PHE   6           HE1      PHE   6  -1.927   6.287   0.536
   67    HE2  PHE   6           HE2      PHE   6  -1.332   4.188  -3.171
   68    HZ   PHE   6           HZ       PHE   6  -1.954   6.256  -1.949
  Start of MODEL    7
    1    H    ARG   1           H        ARG   1  -0.171   0.954   3.080
    2    HA   ARG   1           HA       ARG   1   2.080   0.387   4.775
    3   1HB   ARG   1          HB2       ARG   1  -0.856  -0.238   5.267
    4   2HB   ARG   1          HB3       ARG   1   0.447  -0.023   6.451
    5   1HG   ARG   1          HG2       ARG   1   0.708   2.357   5.348
    6   2HG   ARG   1          HG3       ARG   1  -0.914   2.069   4.703
    7   1HD   ARG   1          HD2       ARG   1  -0.090   2.052   7.613
    8   2HD   ARG   1          HD3       ARG   1  -0.888   3.387   6.744
    9    HE   ARG   1           HE       ARG   1  -2.472   1.030   6.515
   10   1HH1  ARG   1          1HH2      ARG   1  -1.562   3.476   8.943
   11   2HH1  ARG   1          2HH2      ARG   1  -3.045   3.283   9.852
   12   1HH2  ARG   1          1HH1      ARG   1  -4.391   0.816   7.729
   13   2HH2  ARG   1          2HH1      ARG   1  -4.638   1.783   9.166
   14    H    ARG   2           H        ARG   2  -0.493  -1.689   3.347
   15    HA   ARG   2           HA       ARG   2   0.596  -4.099   4.466
   16   1HB   ARG   2          HB2       ARG   2  -1.360  -4.168   2.185
   17   2HB   ARG   2          HB3       ARG   2  -1.292  -5.144   3.645
   18   1HG   ARG   2          HG2       ARG   2  -2.118  -3.109   4.939
   19   2HG   ARG   2          HG3       ARG   2  -2.262  -2.265   3.385
   20   1HD   ARG   2          HD2       ARG   2  -4.413  -2.991   3.732
   21   2HD   ARG   2          HD3       ARG   2  -3.762  -4.217   2.632
   22    HE   ARG   2           HE       ARG   2  -3.487  -4.867   5.468
   23   1HH1  ARG   2          1HH1      ARG   2  -5.700  -5.062   2.684
   24   2HH1  ARG   2          2HH1      ARG   2  -6.705  -6.284   3.431
   25   1HH2  ARG   2          1HH2      ARG   2  -4.831  -6.438   6.411
   26   2HH2  ARG   2          2HH2      ARG   2  -6.210  -7.062   5.537
   27    H    TRP   3           H        TRP   3   1.001  -2.382   1.424
   28    HA   TRP   3           HA       TRP   3   2.985  -4.056   0.265
   29   1HB   TRP   3          HB2       TRP   3   1.590  -4.670  -1.697
   30   2HB   TRP   3          HB3       TRP   3   1.179  -5.496  -0.231
   31    HD1  TRP   3           HD1      TRP   3  -0.734  -6.014  -2.140
   32    HE1  TRP   3           HE1      TRP   3  -3.145  -5.251  -2.143
   33    HE3  TRP   3           HE3      TRP   3  -0.301  -1.649   0.656
   34    HZ2  TRP   3           HZ2      TRP   3  -4.717  -3.126  -1.034
   35    HZ3  TRP   3           HZ3      TRP   3  -2.295  -0.392   1.215
   36    HH2  TRP   3           HH2      TRP   3  -4.513  -1.075   0.375
   37    H    TRP   4           H        TRP   4   3.063  -3.253  -2.191
   38    HA   TRP   4           HA       TRP   4   3.697  -1.623  -3.572
   39   1HB   TRP   4          HB2       TRP   4   1.242  -2.133  -3.810
   40   2HB   TRP   4          HB3       TRP   4   0.879  -0.689  -2.894
   41    HD1  TRP   4           HD1      TRP   4   3.252  -1.231  -5.925
   42    HE1  TRP   4           HE1      TRP   4   2.698   0.456  -7.743
   43    HE3  TRP   4           HE3      TRP   4  -0.696   1.126  -3.652
   44    HZ2  TRP   4           HZ2      TRP   4   0.763   2.572  -8.190
   45    HZ3  TRP   4           HZ3      TRP   4  -1.871   2.971  -4.812
   46    HH2  TRP   4           HH2      TRP   4  -1.155   3.701  -7.069
   47    H    ARG   5           H        ARG   5   2.066   1.220  -3.179
   48    HA   ARG   5           HA       ARG   5   4.281   2.706  -2.095
   49   1HB   ARG   5          HB2       ARG   5   1.412   3.419  -2.849
   50   2HB   ARG   5          HB3       ARG   5   2.652   4.591  -2.390
   51   1HG   ARG   5          HG2       ARG   5   4.035   3.943  -4.326
   52   2HG   ARG   5          HG3       ARG   5   2.820   2.744  -4.808
   53   1HD   ARG   5          HD2       ARG   5   1.122   4.568  -4.980
   54   2HD   ARG   5          HD3       ARG   5   2.385   5.752  -4.590
   55    HE   ARG   5           HE       ARG   5   3.329   4.232  -6.748
   56   1HH1  ARG   5          1HH2      ARG   5   0.643   6.499  -6.146
   57   2HH1  ARG   5          2HH2      ARG   5   0.562   7.015  -7.816
   58   1HH2  ARG   5          1HH1      ARG   5   3.183   4.928  -8.910
   59   2HH2  ARG   5          2HH1      ARG   5   1.997   6.127  -9.376
   60    H    PHE   6           H        PHE   6   1.475   1.123  -0.725
   61    HA   PHE   6           HA       PHE   6   1.316   2.924   1.567
   62   1HB   PHE   6          HB2       PHE   6  -0.618   0.910   0.447
   63   2HB   PHE   6          HB3       PHE   6  -0.952   2.018   1.781
   64    HD1  PHE   6           HD1      PHE   6  -2.206   1.584  -1.181
   65    HD2  PHE   6           HD2      PHE   6   0.243   4.598   0.719
   66    HE1  PHE   6           HE1      PHE   6  -3.054   3.293  -2.756
   67    HE2  PHE   6           HE2      PHE   6  -0.581   6.273  -0.883
   68    HZ   PHE   6           HZ       PHE   6  -2.231   5.634  -2.628
  Start of MODEL    8
    1    H    ARG   1           H        ARG   1  -0.086   1.207   3.247
    2    HA   ARG   1           HA       ARG   1   1.975   0.433   4.955
    3   1HB   ARG   1          HB2       ARG   1  -0.915  -0.468   5.178
    4   2HB   ARG   1          HB3       ARG   1   0.268  -0.286   6.471
    5   1HG   ARG   1          HG2       ARG   1  -1.067   1.878   4.814
    6   2HG   ARG   1          HG3       ARG   1  -1.340   1.495   6.513
    7   1HD   ARG   1          HD2       ARG   1   0.998   2.196   7.053
    8   2HD   ARG   1          HD3       ARG   1   1.268   2.595   5.349
    9    HE   ARG   1           HE       ARG   1  -1.001   4.036   6.370
   10   1HH1  ARG   1          1HH1      ARG   1   2.558   4.094   6.448
   11   2HH1  ARG   1          2HH1      ARG   1   2.604   5.815   6.764
   12   1HH2  ARG   1          1HH2      ARG   1  -0.896   6.221   6.767
   13   2HH2  ARG   1          2HH2      ARG   1   0.650   7.017   6.943
   14    H    ARG   2           H        ARG   2  -0.479  -1.933   3.726
   15    HA   ARG   2           HA       ARG   2   1.236  -4.124   4.510
   16   1HB   ARG   2          HB2       ARG   2  -0.721  -5.298   2.967
   17   2HB   ARG   2          HB3       ARG   2  -0.745  -5.076   4.703
   18   1HG   ARG   2          HG2       ARG   2  -2.220  -3.220   4.580
   19   2HG   ARG   2          HG3       ARG   2  -1.928  -2.994   2.850
   20   1HD   ARG   2          HD2       ARG   2  -4.117  -3.986   3.233
   21   2HD   ARG   2          HD3       ARG   2  -3.070  -5.065   2.304
   22    HE   ARG   2           HE       ARG   2  -2.602  -6.061   4.701
   23   1HH1  ARG   2          1HH2      ARG   2  -5.784  -5.075   3.420
   24   2HH1  ARG   2          2HH2      ARG   2  -6.641  -6.262   4.377
   25   1HH2  ARG   2          1HH1      ARG   2  -3.752  -7.576   5.904
   26   2HH2  ARG   2          2HH1      ARG   2  -5.495  -7.673   5.780
   27    H    TRP   3           H        TRP   3   0.879  -2.323   1.477
   28    HA   TRP   3           HA       TRP   3   2.726  -4.064   0.105
   29   1HB   TRP   3          HB2       TRP   3   1.131  -4.496  -1.737
   30   2HB   TRP   3          HB3       TRP   3   0.806  -5.346  -0.262
   31    HD1  TRP   3           HD1      TRP   3  -1.299  -5.711  -1.983
   32    HE1  TRP   3           HE1      TRP   3  -3.654  -4.830  -1.711
   33    HE3  TRP   3           HE3      TRP   3  -0.333  -1.413   0.775
   34    HZ2  TRP   3           HZ2      TRP   3  -4.996  -2.717  -0.321
   35    HZ3  TRP   3           HZ3      TRP   3  -2.211  -0.121   1.649
   36    HH2  TRP   3           HH2      TRP   3  -4.541  -0.729   1.109
   37    H    TRP   4           H        TRP   4   2.827  -3.261  -2.200
   38    HA   TRP   4           HA       TRP   4   3.595  -1.667  -3.596
   39   1HB   TRP   4          HB2       TRP   4   1.104  -2.086  -3.799
   40   2HB   TRP   4          HB3       TRP   4   0.822  -0.601  -2.942
   41    HD1  TRP   4           HD1      TRP   4   3.223  -1.281  -5.930
   42    HE1  TRP   4           HE1      TRP   4   2.755   0.407  -7.772
   43    HE3  TRP   4           HE3      TRP   4  -0.670   1.220  -3.737
   44    HZ2  TRP   4           HZ2      TRP   4   0.879   2.566  -8.279
   45    HZ3  TRP   4           HZ3      TRP   4  -1.812   3.057  -4.957
   46    HH2  TRP   4           HH2      TRP   4  -1.048   3.736  -7.214
   47    H    ARG   5           H        ARG   5   1.958   1.174  -3.093
   48    HA   ARG   5           HA       ARG   5   4.248   2.612  -2.070
   49   1HB   ARG   5          HB2       ARG   5   1.477   3.347  -3.079
   50   2HB   ARG   5          HB3       ARG   5   2.612   4.544  -2.429
   51   1HG   ARG   5          HG2       ARG   5   4.334   3.841  -4.040
   52   2HG   ARG   5          HG3       ARG   5   3.223   2.660  -4.753
   53   1HD   ARG   5          HD2       ARG   5   1.756   4.392  -5.545
   54   2HD   ARG   5          HD3       ARG   5   2.607   5.630  -4.607
   55    HE   ARG   5           HE       ARG   5   3.817   4.069  -6.849
   56   1HH1  ARG   5          1HH2      ARG   5   3.633   7.141  -5.042
   57   2HH1  ARG   5          2HH2      ARG   5   4.867   7.908  -6.017
   58   1HH2  ARG   5          1HH1      ARG   5   5.378   5.128  -8.115
   59   2HH2  ARG   5          2HH1      ARG   5   5.846   6.771  -7.746
   60    H    PHE   6           H        PHE   6   1.381   1.190  -0.640
   61    HA   PHE   6           HA       PHE   6   1.426   2.968   1.684
   62   1HB   PHE   6          HB2       PHE   6  -0.672   1.089   0.620
   63   2HB   PHE   6          HB3       PHE   6  -0.889   2.216   1.963
   64    HD1  PHE   6           HD1      PHE   6   0.042   4.766   1.217
   65    HD2  PHE   6           HD2      PHE   6  -1.819   1.801  -1.312
   66    HE1  PHE   6           HE1      PHE   6  -0.672   6.543  -0.347
   67    HE2  PHE   6           HE2      PHE   6  -2.556   3.594  -2.851
   68    HZ   PHE   6           HZ       PHE   6  -1.970   5.964  -2.387
  Start of MODEL    9
    1    H    ARG   1           H        ARG   1  -0.021   1.295   3.321
    2    HA   ARG   1           HA       ARG   1   2.046   0.705   5.032
    3   1HB   ARG   1          HB2       ARG   1  -0.636  -0.693   5.300
    4   2HB   ARG   1          HB3       ARG   1   0.453  -0.144   6.559
    5   1HG   ARG   1          HG2       ARG   1  -1.258   1.567   4.709
    6   2HG   ARG   1          HG3       ARG   1  -1.599   1.139   6.382
    7   1HD   ARG   1          HD2       ARG   1   0.559   2.322   7.045
    8   2HD   ARG   1          HD3       ARG   1   0.655   2.916   5.374
    9    HE   ARG   1           HE       ARG   1  -1.795   3.339   7.004
   10   1HH1  ARG   1          1HH1      ARG   1   1.002   4.851   5.370
   11   2HH1  ARG   1          2HH1      ARG   1   0.320   6.459   5.471
   12   1HH2  ARG   1          1HH2      ARG   1  -2.639   5.443   7.084
   13   2HH2  ARG   1          2HH2      ARG   1  -1.733   6.792   6.438
   14    H    ARG   2           H        ARG   2  -0.120  -1.872   3.826
   15    HA   ARG   2           HA       ARG   2   1.704  -3.933   4.682
   16   1HB   ARG   2          HB2       ARG   2  -0.883  -4.299   3.130
   17   2HB   ARG   2          HB3       ARG   2  -0.108  -5.405   4.264
   18   1HG   ARG   2          HG2       ARG   2  -0.605  -3.650   6.093
   19   2HG   ARG   2          HG3       ARG   2  -1.573  -2.805   4.870
   20   1HD   ARG   2          HD2       ARG   2  -3.134  -4.071   6.056
   21   2HD   ARG   2          HD3       ARG   2  -2.883  -4.960   4.553
   22    HE   ARG   2           HE       ARG   2  -1.582  -6.592   5.724
   23   1HH1  ARG   2          1HH2      ARG   2  -3.109  -4.264   7.964
   24   2HH1  ARG   2          2HH2      ARG   2  -2.873  -5.301   9.352
   25   1HH2  ARG   2          1HH1      ARG   2  -1.303  -7.885   7.551
   26   2HH2  ARG   2          2HH1      ARG   2  -1.857  -7.341   9.118
   27    H    TRP   3           H        TRP   3   0.921  -2.348   1.574
   28    HA   TRP   3           HA       TRP   3   2.725  -3.947   0.075
   29   1HB   TRP   3          HB2       TRP   3   0.951  -4.772  -1.471
   30   2HB   TRP   3          HB3       TRP   3   1.118  -5.579   0.056
   31    HD1  TRP   3           HD1      TRP   3  -1.112  -6.640  -0.861
   32    HE1  TRP   3           HE1      TRP   3  -3.513  -6.194  -0.209
   33    HE3  TRP   3           HE3      TRP   3  -0.654  -1.784   0.880
   34    HZ2  TRP   3           HZ2      TRP   3  -5.064  -4.052   0.912
   35    HZ3  TRP   3           HZ3      TRP   3  -2.610  -0.622   1.744
   36    HH2  TRP   3           HH2      TRP   3  -4.834  -1.727   1.775
   37    H    TRP   4           H        TRP   4   2.474  -3.321  -2.260
   38    HA   TRP   4           HA       TRP   4   3.078  -1.770  -3.696
   39   1HB   TRP   4          HB2       TRP   4   0.495  -1.894  -3.693
   40   2HB   TRP   4          HB3       TRP   4   0.505  -0.325  -2.944
   41    HD1  TRP   4           HD1      TRP   4   2.386  -1.812  -5.987
   42    HE1  TRP   4           HE1      TRP   4   2.412  -0.148  -7.905
   43    HE3  TRP   4           HE3      TRP   4  -0.361   1.957  -3.835
   44    HZ2  TRP   4           HZ2      TRP   4   1.433   2.512  -8.446
   45    HZ3  TRP   4           HZ3      TRP   4  -0.808   4.047  -5.113
   46    HH2  TRP   4           HH2      TRP   4   0.105   4.337  -7.393
   47    H    ARG   5           H        ARG   5   1.875   1.245  -3.088
   48    HA   ARG   5           HA       ARG   5   4.322   2.232  -1.868
   49   1HB   ARG   5          HB2       ARG   5   1.846   3.646  -2.948
   50   2HB   ARG   5          HB3       ARG   5   3.330   4.436  -2.374
   51   1HG   ARG   5          HG2       ARG   5   4.610   2.984  -4.026
   52   2HG   ARG   5          HG3       ARG   5   3.047   2.529  -4.726
   53   1HD   ARG   5          HD2       ARG   5   2.622   4.840  -5.364
   54   2HD   ARG   5          HD3       ARG   5   4.113   5.365  -4.550
   55    HE   ARG   5           HE       ARG   5   4.138   3.342  -6.741
   56   1HH1  ARG   5          1HH2      ARG   5   5.441   6.421  -5.480
   57   2HH1  ARG   5          2HH2      ARG   5   6.698   6.489  -6.694
   58   1HH2  ARG   5          1HH1      ARG   5   5.768   3.496  -8.288
   59   2HH2  ARG   5          2HH1      ARG   5   6.882   4.843  -8.273
   60    H    PHE   6           H        PHE   6   1.170   1.248  -0.679
   61    HA   PHE   6           HA       PHE   6   1.216   2.966   1.639
   62   1HB   PHE   6          HB2       PHE   6  -0.763   0.907   0.623
   63   2HB   PHE   6          HB3       PHE   6  -1.027   2.007   1.976
   64    HD1  PHE   6           HD1      PHE   6  -0.524   4.606   1.404
   65    HD2  PHE   6           HD2      PHE   6  -1.695   1.593  -1.458
   66    HE1  PHE   6           HE1      PHE   6  -1.317   6.372  -0.137
   67    HE2  PHE   6           HE2      PHE   6  -2.498   3.371  -2.985
   68    HZ   PHE   6           HZ       PHE   6  -2.298   5.768  -2.337
  Start of MODEL   10
    1    H    ARG   1           H        ARG   1   0.003   1.125   3.262
    2    HA   ARG   1           HA       ARG   1   2.227   0.310   4.824
    3   1HB   ARG   1          HB2       ARG   1  -0.782  -0.033   5.185
    4   2HB   ARG   1          HB3       ARG   1   0.424  -0.231   6.449
    5   1HG   ARG   1          HG2       ARG   1   0.721   2.389   5.098
    6   2HG   ARG   1          HG3       ARG   1  -0.926   2.160   5.661
    7   1HD   ARG   1          HD2       ARG   1   1.521   1.745   7.411
    8   2HD   ARG   1          HD3       ARG   1   0.698   3.308   7.214
    9    HE   ARG   1           HE       ARG   1  -1.175   1.252   7.886
   10   1HH1  ARG   1          1HH1      ARG   1   1.239   3.424   9.364
   11   2HH1  ARG   1          2HH1      ARG   1   0.457   3.410  10.928
   12   1HH2  ARG   1          1HH2      ARG   1  -2.145   1.243   9.955
   13   2HH2  ARG   1          2HH2      ARG   1  -1.453   2.179  11.260
   14    H    ARG   2           H        ARG   2  -0.526  -1.572   3.490
   15    HA   ARG   2           HA       ARG   2   0.301  -4.106   4.357
   16   1HB   ARG   2          HB2       ARG   2  -1.917  -2.954   2.966
   17   2HB   ARG   2          HB3       ARG   2  -1.245  -4.160   1.851
   18   1HG   ARG   2          HG2       ARG   2  -1.175  -5.726   3.817
   19   2HG   ARG   2          HG3       ARG   2  -2.215  -4.543   4.656
   20   1HD   ARG   2          HD2       ARG   2  -2.826  -5.888   1.977
   21   2HD   ARG   2          HD3       ARG   2  -3.434  -6.480   3.528
   22    HE   ARG   2           HE       ARG   2  -4.462  -4.041   3.624
   23   1HH1  ARG   2          1HH1      ARG   2  -4.498  -6.412   0.967
   24   2HH1  ARG   2          2HH1      ARG   2  -5.991  -5.788   0.302
   25   1HH2  ARG   2          1HH2      ARG   2  -6.328  -3.200   2.667
   26   2HH2  ARG   2          2HH2      ARG   2  -7.021  -3.981   1.262
   27    H    TRP   3           H        TRP   3   0.737  -2.429   1.357
   28    HA   TRP   3           HA       TRP   3   2.993  -3.963   0.324
   29   1HB   TRP   3          HB2       TRP   3   1.771  -4.662  -1.706
   30   2HB   TRP   3          HB3       TRP   3   1.269  -5.462  -0.252
   31    HD1  TRP   3           HD1      TRP   3  -0.460  -6.067  -2.323
   32    HE1  TRP   3           HE1      TRP   3  -2.902  -5.424  -2.459
   33    HE3  TRP   3           HE3      TRP   3  -0.390  -1.595   0.363
   34    HZ2  TRP   3           HZ2      TRP   3  -4.661  -3.493  -1.289
   35    HZ3  TRP   3           HZ3      TRP   3  -2.479  -0.585   1.007
   36    HH2  TRP   3           HH2      TRP   3  -4.646  -1.476   0.174
   37    H    TRP   4           H        TRP   4   3.181  -3.200  -2.144
   38    HA   TRP   4           HA       TRP   4   3.797  -1.559  -3.543
   39   1HB   TRP   4          HB2       TRP   4   1.372  -2.180  -3.853
   40   2HB   TRP   4          HB3       TRP   4   0.922  -0.735  -2.988
   41    HD1  TRP   4           HD1      TRP   4   3.387  -1.280  -5.950
   42    HE1  TRP   4           HE1      TRP   4   2.836   0.363  -7.812
   43    HE3  TRP   4           HE3      TRP   4  -0.632   1.055  -3.791
   44    HZ2  TRP   4           HZ2      TRP   4   0.877   2.441  -8.330
   45    HZ3  TRP   4           HZ3      TRP   4  -1.821   2.858  -5.001
   46    HH2  TRP   4           HH2      TRP   4  -1.078   3.560  -7.263
   47    H    ARG   5           H        ARG   5   1.972   1.182  -3.163
   48    HA   ARG   5           HA       ARG   5   4.136   2.780  -2.121
   49   1HB   ARG   5          HB2       ARG   5   1.262   3.384  -2.942
   50   2HB   ARG   5          HB3       ARG   5   2.445   4.610  -2.470
   51   1HG   ARG   5          HG2       ARG   5   3.922   3.939  -4.340
   52   2HG   ARG   5          HG3       ARG   5   2.738   2.721  -4.847
   53   1HD   ARG   5          HD2       ARG   5   1.042   4.514  -5.167
   54   2HD   ARG   5          HD3       ARG   5   2.247   5.723  -4.684
   55    HE   ARG   5           HE       ARG   5   3.266   4.123  -6.821
   56   1HH1  ARG   5          1HH2      ARG   5   0.904   6.731  -6.253
   57   2HH1  ARG   5          2HH2      ARG   5   1.068   7.373  -7.872
   58   1HH2  ARG   5          1HH1      ARG   5   3.449   4.993  -8.909
   59   2HH2  ARG   5          2HH1      ARG   5   2.505   6.390  -9.371
   60    H    PHE   6           H        PHE   6   1.376   1.156  -0.682
   61    HA   PHE   6           HA       PHE   6   1.348   2.887   1.657
   62   1HB   PHE   6          HB2       PHE   6  -0.687   0.995   0.468
   63   2HB   PHE   6          HB3       PHE   6  -0.929   1.926   1.947
   64    HD1  PHE   6           HD1      PHE   6  -0.645   4.499   1.845
   65    HD2  PHE   6           HD2      PHE   6  -1.234   2.024  -1.640
   66    HE1  PHE   6           HE1      PHE   6  -1.362   6.486   0.553
   67    HE2  PHE   6           HE2      PHE   6  -1.954   4.021  -2.924
   68    HZ   PHE   6           HZ       PHE   6  -2.015   6.251  -1.834