*HEADER    ANTIMICROBIAL PROTEIN                   28-AUG-03   1QVK              
*TITLE     STRUCTURE OF THE ANTIMICROBIAL HEXAPEPTIDE CYC-(RRWWRF)               
*TITLE    2 BOUND TO DPC 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    CYCLIC PEPTIDE, ANTIMICROBIAL PEPTIDE                                 
*EXPDTA    NMR, 10 STRUCTURES                                                    
*AUTHOR    C.APPELT, J.A.SOUMLDERHAUMLLL, M.BIENERT, M.DATHE,                    
*AUTHOR   2 P.SCHMIEDER                                                          
*REVDAT   1   28-SEP-04 1QVK    0                                                

################################################################
#                                                              #
#    AMBER6 restraint file                                     #
#    CRW (2.5 mM) bound to DPC micelles (50 mM)                #          
#    300 K, pH 6.3                                             #                
#    80 ms NOESY                                               #               
#--------------------------------------------------------------#
#    Christian Appelt                                          #
#    FMP Berlin, Germany                                       #
#    20/08/2003                                                #
#                                                              #
################################################################



#####################  125 distance restraints  ########################

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

 &rst iat= 4, 2,
  r1= 1.79, r2= 2.19, r3= 3.19, r4= 3.59,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 4, 26,
  r1= 2.13, r2= 2.53, r3= 3.53, r4= 3.93,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 4, 50,
  r1= 2.69, r2= 3.09, r3= 6.09, r4= 6.49,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HB2  6;      1HB3  7
# atom2:     1HA   4
# 

 &rst iat= -1, 4,
  igr1= 6, 7, 0,
  r1= 0.86, r2= 1.26, r3= 4.02, r4= 4.42,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HB2  6;      1HB3  7
# atom2:     1HE   15
# 

 &rst iat= -1, 15,
  igr1= 6, 7, 0,
  r1= 1.44, r2= 1.84, r3= 4.6, r4= 5.0,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HB2  6;      1HB3  7
# atom2:     1H1   2
# 

 &rst iat= -1, 2,
  igr1= 6, 7, 0,
  r1= 0.79, r2= 1.19, r3= 3.95, r4= 4.35,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HB2  6;      1HB3  7
# atom2:     2H    26
# 

 &rst iat= -1, 26,
  igr1= 6, 7, 0,
  r1= 0.68, r2= 1.08, r3= 3.84, r4= 4.24,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HB2  6;      1HB3  7
# atom2:     3HE3  69
# 

 &rst iat= -1, 69,
  igr1= 6, 7, 0,
  r1= 3.41, r2= 3.81, r3= 6.57, r4= 6.97,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HB2  6;      1HB3  7
# atom2:     3HZ3  67
# 

 &rst iat= -1, 67,
  igr1= 6, 7, 0,
  r1= 4.12, r2= 4.52, r3= 7.28, r4= 7.68,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HB2  6;      1HB3  7
# atom2:     6HB3  127
# 

 &rst iat= -1, 127,
  igr1= 6, 7, 0,
  r1= 1.95, r2= 2.35, r3= 6.87, r4= 7.27,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 15,
  igr1= 12, 13, 0,
  r1= 1.11, r2= 1.51, r3= 4.27, r4= 4.67,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 4,
  igr1= 9, 10, 0,
  r1= 1.2, r2= 1.6, r3= 4.36, r4= 4.76,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 15,
  igr1= 9, 10, 0,
  r1= 1.06, r2= 1.46, r3= 4.22, r4= 4.62,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 2,
  igr1= 9, 10, 0,
  r1= 1.23, r2= 1.63, r3= 4.39, r4= 4.79,
  rk2= 50, rk3= 50,
 &end


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

 &rst iat= 28, 26,
  r1= 1.89, r2= 2.29, r3= 3.29, r4= 3.69,
  rk2= 50, rk3= 50,
 &end

# atom 1:     2HA   28
# atom 2:     3HD1  58
# 

 &rst iat= 28, 58,
  r1= 3.35, r2= 3.75, r3= 6.75, r4= 7.15,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 28, 50,
  r1= 2.2, r2= 2.6, r3= 3.6, r4= 4.0,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 28,
  igr1= 30, 31, 0,
  r1= 1.69, r2= 2.09, r3= 4.85, r4= 5.25,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 26,
  igr1= 30, 31, 0,
  r1= 0.88, r2= 1.28, r3= 4.04, r4= 4.44,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HB2  30;      2HB3  31
# atom2:     3HD1  58
# 

 &rst iat= -1, 58,
  igr1= 30, 31, 0,
  r1= 0.69, r2= 1.09, r3= 5.85, r4= 6.25,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 50,
  igr1= 30, 31, 0,
  r1= 1.4, r2= 1.8, r3= 4.56, r4= 4.96,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HD2  36;      2HD3  37
# atom2:     2HA   28
# 

 &rst iat= -1, 28,
  igr1= 36, 37, 0,
  r1= 2.89, r2= 3.29, r3= 6.05, r4= 6.45,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 39,
  igr1= 36, 37, 0,
  r1= 1.0, r2= 1.4, r3= 4.16, r4= 4.56,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 26,
  igr1= 36, 37, 0,
  r1= 1.81, r2= 2.21, r3= 4.97, r4= 5.37,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 28,
  igr1= 33, 34, 0,
  r1= 1.53, r2= 1.93, r3= 4.69, r4= 5.09,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 39,
  igr1= 33, 34, 0,
  r1= 1.42, r2= 1.82, r3= 4.58, r4= 4.98,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 26,
  igr1= 33, 34, 0,
  r1= 1.155, r2= 1.555, r3= 4.315, r4= 4.715,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HG2  33;      2HG3  34
# atom2:     3HD1  58
# 

 &rst iat= -1, 58,
  igr1= 33, 34, 0,
  r1= 0.87, r2= 1.27, r3= 6.03, r4= 6.43,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 50,
  igr1= 33, 34, 0,
  r1= 1.49, r2= 1.89, r3= 4.65, r4= 5.05,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 26, 2,
  r1= 2.29, r2= 2.69, r3= 3.69, r4= 4.09,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HA   52
# atom 2:     3HD1  58
# 

 &rst iat= 52, 58,
  r1= 1.04, r2= 1.44, r3= 5.44, r4= 5.84,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HA   52
# atom 2:     3HE3  69
# 

 &rst iat= 52, 69,
  r1= 0.68, r2= 1.08, r3= 6.08, r4= 6.48,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 52, 50,
  r1= 2.01, r2= 2.41, r3= 3.41, r4= 3.81,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 52, 74,
  r1= 1.64, r2= 2.04, r3= 3.04, r4= 3.44,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HB2  54
# atom 2:     3HD1  58
# 

 &rst iat= 54, 58,
  r1= 0.31, r2= 0.71, r3= 5.47, r4= 5.87,
  rk2= 50, rk3= 50,
 &end


# atom 1:     3HB2  54
# atom 2:     3HE3  69
# 

 &rst iat= 54, 69,
  r1= 0.07, r2= 0.47, r3= 5.23, r4= 5.63,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 54, 50,
  r1= 1.14, r2= 1.54, r3= 4.3, r4= 4.7,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 54, 74,
  r1= 1.64, r2= 2.04, r3= 4.8, r4= 5.2,
  rk2= 50, rk3= 50,
 &end


# atom 1:     3HB3  55
# atom 2:     3HD1  58
# 

 &rst iat= 55, 58,
  r1= 0.14, r2= 0.54, r3= 5.3, r4= 5.7,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HB3  55
# atom 2:     3HE3  69
# 

 &rst iat= 55, 69,
  r1= 0.87, r2= 1.27, r3= 5.03, r4= 5.43,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 55, 74,
  r1= 1.61, r2= 2.01, r3= 4.77, r4= 5.17,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HD1  58
# atom 2:     3HE1  60
# 

 &rst iat= 58, 60,
  r1= 1.88, r2= 2.28, r3= 3.28, r4= 3.68,
  rk2= 50, rk3= 50,
 &end


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

 &rst iat= 50, 26,
  r1= 1.83, r2= 2.23, r3= 3.23, r4= 3.63,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 50, 74,
  r1= 2.6, r2= 3.0, r3= 4.0, r4= 4.4,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HZ3  67
# atom 2:     3HE3  69
# 

 &rst iat= 67, 69,
  r1= 1.71, r2= 2.11, r3= 3.11, r4= 3.51,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HA   76
# atom 2:     3HE3  69
# 

 &rst iat= 76, 69,
  r1= 3.63, r2= 4.03, r3= 7.03, r4= 7.43,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HA   76
# atom 2:     4HD1  82
# 

 &rst iat= 76, 82,
  r1= 0.0, r2= 0.15, r3= 5.15, r4= 5.55,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HA   76
# atom 2:     4HE3  93
# 

 &rst iat= 76, 93,
  r1= 1.43, r2= 1.83, r3= 5.83, r4= 6.23,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 76, 74,
  r1= 1.66, r2= 2.06, r3= 3.06, r4= 3.46,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 76, 98,
  r1= 2.36, r2= 2.76, r3= 3.76, r4= 4.16,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 76, 122,
  r1= 2.95, r2= 3.35, r3= 6.35, r4= 6.75,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB2  78
# atom 2:     3HE3  69
# 

 &rst iat= 78, 69,
  r1= 0.67, r2= 1.07, r3= 5.83, r4= 6.23,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 78, 76,
  r1= 1.35, r2= 1.75, r3= 4.51, r4= 4.91,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB2  78
# atom 2:     4HD1  82
# 

 &rst iat= 78, 82,
  r1= 1.78, r2= 2.18, r3= 5.94, r4= 6.34,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 78, 74,
  r1= 1.37, r2= 1.77, r3= 4.53, r4= 4.93,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 78, 98,
  r1= 1.4, r2= 1.8, r3= 4.56, r4= 4.96,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 78, 122,
  r1= 2.78, r2= 3.18, r3= 5.94, r4= 6.34,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB3  79
# atom 2:     3HE3  69
# 

 &rst iat= 79, 69,
  r1= 1.59, r2= 1.99, r3= 5.75, r4= 6.15,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 79, 76,
  r1= 1.55, r2= 1.95, r3= 4.71, r4= 5.11,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB3  79
# atom 2:     4HD1  82
# 

 &rst iat= 79, 82,
  r1= 1.59, r2= 1.99, r3= 5.75, r4= 6.15,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 79, 74,
  r1= 1.61, r2= 2.01, r3= 4.77, r4= 5.17,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 79, 98,
  r1= 1.12, r2= 1.52, r3= 4.28, r4= 4.68,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 79, 122,
  r1= 1.61, r2= 2.01, r3= 4.77, r4= 5.17,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HD1  82
# atom 2:     4HE1  84
# 

 &rst iat= 82, 84,
  r1= 1.68, r2= 2.08, r3= 3.08, r4= 3.48,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HD1  82
# atom 2:     4H    74
# 

 &rst iat= 82, 74,
  r1= 2.71, r2= 3.11, r3= 6.11, r4= 6.51,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 84, 87,
  r1= 1.93, r2= 2.33, r3= 3.33, r4= 3.73,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HE3  93
# atom 2:     4H    74
# 

 &rst iat= 93, 74,
  r1= 2.82, r2= 3.22, r3= 6.22, r4= 6.62,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HA   100
# atom 2:     4HE3  93
# 

 &rst iat= 100, 93,
  r1= 3.28, r2= 3.68, r3= 5.68, r4= 6.08,
  rk2= 50, rk3= 50,
 &end


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

 &rst iat= 100, 98,
  r1= 2.11, r2= 2.51, r3= 3.51, r4= 3.91,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HA   100
# pseudoatom 2:     6HD1  130;      6HD2  138
# 

 &rst iat= 100, -1, 
  igr2= 130, 138, 0,
  r1= 1.93, r2= 2.33, r3= 7.63, r4= 8.03,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HA   100
# pseudoatom 2:     6HE1  132;      6HE2  136
# 

 &rst iat= 100, -1, 
  igr2= 132, 136, 0,
  r1= 2.2, r2= 2.6, r3= 7.9, r4= 8.3,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HA   100
# atom 2:     6H    122
# 

 &rst iat= 100, 122,
  r1= 2.16, r2= 2.56, r3= 3.56, r4= 3.96,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB2  102
# atom 2:     4HE3  93
# 

 &rst iat= 102, 93,
  r1= 2.09, r2= 2.97, r3= 3.98, r4= 4.38,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 102, 91,
  r1= 2.98, r2= 3.38, r3= 6.14, r4= 6.54,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 102, 100,
  r1= 1.18, r2= 1.58, r3= 4.34, r4= 4.74,
  rk2= 50, rk3= 50,
 &end


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

 &rst iat= 102, -1, 
  igr2= 108, 109, 0,
  r1= 0.445, r2= 0.845, r3= 5.365, r4= 5.765,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 102, 111,
  r1= 1.71, r2= 2.11, r3= 4.87, r4= 5.27,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 102, -1, 
  igr2= 105, 106, 0,
  r1= 0.135, r2= 0.535, r3= 5.055, r4= 5.455,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 102, 98,
  r1= 1.22, r2= 1.62, r3= 4.38, r4= 4.78,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB2  102
# pseudoatom 2:     6HD1  130;      6HD2  138
# 

 &rst iat= 102, -1, 
  igr2= 130, 138, 0,
  r1= 0.4, r2= 0.8, r3= 7.86, r4= 8.26,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 102, -1, 
  igr2= 132, 136, 0,
  r1= 1.84, r2= 2.24, r3= 9.3, r4= 9.7,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 102, 122,
  r1= 1.66, r2= 2.06, r3= 4.82, r4= 5.22,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB3  103
# atom 2:     5HA   100
# 

 &rst iat= 103, 100,
  r1= 0.97, r2= 1.37, r3= 4.13, r4= 4.53,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB3  103
# pseudoatom 2:     5HD2  108;      5HD3  109
# 

 &rst iat= 103, -1, 
  igr2= 108, 109, 0,
  r1= 0.37, r2= 0.77, r3= 5.29, r4= 5.69,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 103, 111,
  r1= 1.73, r2= 2.13, r3= 4.89, r4= 5.29,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 103, 98,
  r1= 1.46, r2= 1.86, r3= 4.62, r4= 5.02,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB3  103
# pseudoatom 2:     6HD1  130;      6HD2  138
# 

 &rst iat= 103, -1, 
  igr2= 130, 138, 0,
  r1= 0, r2= 0.3, r3= 7.36, r4= 7.76,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB3  103
# pseudoatom 2:     6HE1  132;      6HE2  136
# 

 &rst iat= 103, -1, 
  igr2= 132, 136, 0,
  r1= 1.65, r2= 2.05, r3= 9.11, r4= 9.51,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB3  103
# atom 2:     6H    122
# 

 &rst iat= 103, 122,
  r1= 1.75, r2= 2.15, r3= 4.91, r4= 5.31,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 84,
  igr1= 108, 109, 0,
  r1= 3.325, r2= 3.725, r3= 6.485, r4= 6.885,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 87,
  igr1= 108, 109, 0,
  r1= 2.15, r2= 2.55, r3= 5.31, r4= 5.71,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HD2  108;      5HD3  109
# atom2:     5HA   100
# 

 &rst iat= -1, 100,
  igr1= 108, 109, 0,
  r1= 1.87, r2= 2.27, r3= 5.03, r4= 5.43,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 111,
  igr1= 108, 109, 0,
  r1= 1.045, r2= 1.445, r3= 4.205, r4= 4.605,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HD2  108;      5HD3  109
# atom2:     4HE3  93
# 

 &rst iat= -1, 93,
  igr1= 108, 109, 0,
  r1= 1.22, r2= 1.62, r3= 4.38, r4= 4.78,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 91,
  igr1= 108, 109, 0,
  r1= 2.31, r2= 2.71, r3= 5.47, r4= 5.87,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HD2  108;      5HD3  109
# atom2:     5H    98
# 

 &rst iat= -1, 98,
  igr1= 108, 109, 0,
  r1= 3.92, r2= 4.32, r3= 7.08, r4= 7.48,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 111, 84,
  r1= 2.57, r2= 2.97, r3= 3.97, r4= 4.37,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 84,
  igr1= 105, 106, 0,
  r1= 2.505, r2= 2.905, r3= 5.665, r4= 6.065,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  105;      5HG3  106
# atom2:     4HE3  93
# 

 &rst iat= -1, 93,
  igr1= 105, 106, 0,
  r1= 1.955, r2= 2.355, r3= 5.115, r4= 5.515,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 87,
  igr1= 105, 106, 0,
  r1= 3.09, r2= 3.49, r3= 6.25, r4= 6.65,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 100,
  igr1= 105, 106, 0,
  r1= 1.38, r2= 1.78, r3= 4.54, r4= 4.94,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  105;      5HG3  106
# atom2:     5HB3  103
# 

 &rst iat= -1, 103,
  igr1= 105, 106, 0,
  r1= 0.15, r2= 0.55, r3= 5.07, r4= 5.47,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 111,
  igr1= 105, 106, 0,
  r1= 1.345, r2= 1.745, r3= 4.505, r4= 4.905,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 98,
  igr1= 105, 106, 0,
  r1= 1.475, r2= 1.875, r3= 4.635, r4= 5.035,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 122,
  igr1= 105, 106, 0,
  r1= 3.8, r2= 4.2, r3= 6.96, r4= 7.36,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 91,
  igr1= 105, 106, 0,
  r1= 3.72, r2= 4.12, r3= 6.88, r4= 7.28,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5H    98
# atom 2:     4HE3  93
# 

 &rst iat= 98, 93,
  r1= 1.93, r2= 2.33, r3= 3.83, r4= 4.23,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 98, -1, 
  igr2= 132, 136, 0,
  r1= 0.63, r2= 1.03, r3= 6.33, r4= 6.73,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 98, 122,
  r1= 1.95, r2= 2.35, r3= 3.35, r4= 3.75,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 124, 2,
  r1= 1.81, r2= 2.21, r3= 3.21, r4= 3.61,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 124, 26,
  r1= 2.19, r2= 2.59, r3= 5.59, r4= 5.99,
  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= 0.09, r3= 5.39, r4= 5.79,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 124, 122,
  r1= 2.05, r2= 2.45, r3= 3.45, r4= 3.85,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB2  126
# atom 2:     1HA   4
# 

 &rst iat= 126, 4,
  r1= 1.63, r2= 2.03, r3= 4.79, r4= 5.19,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 126, 127,
  r1= 0, r2= 0, r3= 4.49, r4= 4.89,
  rk2= 50, rk3= 50,
 &end

# atom1:     6HB2  126
# pseudoatom 2:     6HD1  130;      6HD2  138
# 

 &rst iat= 126, -1, 
  igr2= 130, 138, 0,
  r1= 0, r2= 0, r3= 6.22, r4= 6.62,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 126, 122,
  r1= 0.92, r2= 1.32, r3= 4.08, r4= 4.48,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB3  127
# atom 2:     1HA   4
# 

 &rst iat= 127, 4,
  r1= 2.94, r2= 3.34, r3= 6.1, r4= 6.5,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 127, 2,
  r1= 0.9, r2= 1.3, r3= 4.06, r4= 4.46,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 127, 26,
  r1= 0.71, r2= 1.11, r3= 5.87, r4= 6.27,
  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= 6.2, r4= 6.6,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB3  127
# atom 2:     6H    122
# 

 &rst iat= 127, 122,
  r1= 1.25, r2= 1.65, r3= 4.41, r4= 4.81,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 2,
  igr1= 130, 138, 0,
  r1= 0.29, r2= 0.69, r3= 5.99, r4= 6.39,
  rk2= 50, rk3= 50,
 &end


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

 &rst iat= -1, 122,
  igr1= 130, 138, 0,
  r1= 0, r2= 0.2, r3= 5.5, r4= 5.9,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 122, 2,
  r1= 2.91, r2= 3.31, r3= 4.31, r4= 4.71,
  rk2= 50, rk3= 50,
 &end

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

# &rst iat=  49, 51, 53, 56, 
#  r1= 30, r2= 40, r3= 80, r4= 90,
#  rk2= 20, rk3= 20,
# &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= 20, rk3= 20,
 &end
#
#
# torsion f5    N,    CA,    CB,    CG,
#              97,    99,   101,   104,
# 

 &rst iat= 97, 99, 101, 104,
  r1= -90, r2= -80, r3= -40, r4= -30,
  rk2= 20, rk3= 20,
 &end
#
#
# torsion w4    N,    CA,    CB,    CG,
#             121,   123,   125,  128,
# 

 &rst iat= 121, 123, 125, 128,
  r1= -90, r2= -80, r3= -40, r4= -30,
  rk2= 20, rk3= 20,
 &end



################# 2 J coupling restraints ############################
#
# r2 hn ha J :    6.03
#
 &rst iat= 26, 25, 27, 28,
  rjcoef(1)= 9.5, rjcoef(2)=-1.4, rjcoef(3)=0.3,
  r1= 4.53, r2= 5.03, r3= 7.03, r4= 7.53,
  rk2= 10, rk3= 10,
 &end
#
# f6 hn ha J :     8.07
#

 &rst iat= 122, 121, 123, 124,
  rjcoef(1)= 9.5, rjcoef(2)= -1.4, rjcoef(3)=0.3,
  r1= 6.57, r2= 7.07, r3= 9.07, r4= 9.57,
  rk2= 10, rk3= 10,
 &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  -2.521  -0.124  -2.544
    2    HA   ARG   1           HA       ARG   1  -3.996   2.227  -2.876
    3   1HB   ARG   1          HB2       ARG   1  -4.531  -0.175  -3.518
    4   2HB   ARG   1          HB3       ARG   1  -4.836  -0.513  -1.815
    5   1HG   ARG   1          HG2       ARG   1  -6.726   1.110  -1.831
    6   2HG   ARG   1          HG3       ARG   1  -6.379   1.494  -3.530
    7   1HD   ARG   1          HD2       ARG   1  -6.844  -0.877  -4.124
    8   2HD   ARG   1          HD3       ARG   1  -7.170  -1.235  -2.424
    9    HE   ARG   1           HE       ARG   1  -9.085   0.241  -2.481
   10   1HH1  ARG   1          1HH1      ARG   1  -7.858  -0.640  -5.717
   11   2HH1  ARG   1          2HH1      ARG   1  -9.369  -0.235  -6.500
   12   1HH2  ARG   1          1HH2      ARG   1 -11.000   0.750  -3.540
   13   2HH2  ARG   1          2HH2      ARG   1 -11.140   0.547  -5.272
   14    H    ARG   2           H        ARG   2  -2.618   0.962  -0.023
   15    HA   ARG   2           HA       ARG   2  -4.175   2.630   1.785
   16   1HB   ARG   2          HB2       ARG   2  -5.056   0.699   3.129
   17   2HB   ARG   2          HB3       ARG   2  -5.761   0.854   1.525
   18   1HG   ARG   2          HG2       ARG   2  -3.955  -0.932   0.797
   19   2HG   ARG   2          HG3       ARG   2  -3.812  -1.238   2.520
   20   1HD   ARG   2          HD2       ARG   2  -6.436  -1.336   0.970
   21   2HD   ARG   2          HD3       ARG   2  -5.359  -2.723   1.178
   22    HE   ARG   2           HE       ARG   2  -6.144  -1.422   3.675
   23   1HH1  ARG   2          1HH1      ARG   2  -6.990  -3.970   1.324
   24   2HH1  ARG   2          2HH1      ARG   2  -7.913  -4.888   2.491
   25   1HH2  ARG   2          1HH2      ARG   2  -7.356  -2.659   5.158
   26   2HH2  ARG   2          2HH2      ARG   2  -8.117  -4.150   4.647
   27    H    TRP   3           H        TRP   3  -1.788  -0.106   1.681
   28    HA   TRP   3           HA       TRP   3  -0.599   0.722   4.171
   29   1HB   TRP   3          HB2       TRP   3   0.507  -1.256   2.186
   30   2HB   TRP   3          HB3       TRP   3   0.762  -1.195   3.923
   31    HD1  TRP   3           HD1      TRP   3  -2.020  -1.448   5.141
   32    HE1  TRP   3           HE1      TRP   3  -3.548  -3.448   4.735
   33    HE3  TRP   3           HE3      TRP   3   0.119  -3.196   0.849
   34    HZ2  TRP   3           HZ2      TRP   3  -3.858  -5.540   2.726
   35    HZ3  TRP   3           HZ3      TRP   3  -0.806  -5.197  -0.298
   36    HH2  TRP   3           HH2      TRP   3  -2.792  -6.366   0.629
   37    H    TRP   4           H        TRP   4   2.052  -0.057   2.890
   38    HA   TRP   4           HA       TRP   4   3.342   2.352   3.157
   39   1HB   TRP   4          HB2       TRP   4   4.255   0.059   3.425
   40   2HB   TRP   4          HB3       TRP   4   4.219  -0.155   1.689
   41    HD1  TRP   4           HD1      TRP   4   5.694   2.690   3.890
   42    HE1  TRP   4           HE1      TRP   4   8.088   3.153   3.172
   43    HE3  TRP   4           HE3      TRP   4   6.125  -0.860   0.215
   44    HZ2  TRP   4           HZ2      TRP   4   9.983   2.119   1.232
   45    HZ3  TRP   4           HZ3      TRP   4   8.240  -1.096  -1.041
   46    HH2  TRP   4           HH2      TRP   4  10.173   0.384  -0.547
   47    H    ARG   5           H        ARG   5   3.282   0.583   0.024
   48    HA   ARG   5           HA       ARG   5   3.056   3.127  -1.500
   49   1HB   ARG   5          HB2       ARG   5   5.045   0.863  -1.950
   50   2HB   ARG   5          HB3       ARG   5   4.675   2.124  -3.136
   51   1HG   ARG   5          HG2       ARG   5   5.428   3.869  -1.540
   52   2HG   ARG   5          HG3       ARG   5   5.883   2.602  -0.384
   53   1HD   ARG   5          HD2       ARG   5   7.407   1.619  -2.106
   54   2HD   ARG   5          HD3       ARG   5   6.966   2.932  -3.213
   55    HE   ARG   5           HE       ARG   5   7.983   3.833  -0.632
   56   1HH1  ARG   5          1HH2      ARG   5   8.937   2.872  -3.930
   57   2HH1  ARG   5          2HH2      ARG   5  10.473   3.705  -3.841
   58   1HH2  ARG   5          1HH1      ARG   5   9.988   4.896  -0.561
   59   2HH2  ARG   5          2HH1      ARG   5  11.064   4.846  -1.940
   60    H    PHE   6           H        PHE   6   0.843   1.965  -0.964
   61    HA   PHE   6           HA       PHE   6  -0.014   0.467  -3.355
   62   1HB   PHE   6          HB2       PHE   6  -0.683  -0.454  -0.541
   63   2HB   PHE   6          HB3       PHE   6  -1.104  -1.263  -2.032
   64    HD1  PHE   6           HD1      PHE   6   1.669  -0.709   0.349
   65    HD2  PHE   6           HD2      PHE   6   0.479  -2.581  -3.346
   66    HE1  PHE   6           HE1      PHE   6   3.707  -2.120   0.406
   67    HE2  PHE   6           HE2      PHE   6   2.521  -3.982  -3.287
   68    HZ   PHE   6           HZ       PHE   6   4.140  -3.754  -1.414
  Start of MODEL    2
    1    H    ARG   1           H        ARG   1  -2.310   0.206  -3.115
    2    HA   ARG   1           HA       ARG   1  -4.410   1.194  -2.744
    3   1HB   ARG   1          HB2       ARG   1  -3.905  -1.242  -2.424
    4   2HB   ARG   1          HB3       ARG   1  -3.729  -0.961  -0.703
    5   1HG   ARG   1          HG2       ARG   1  -6.109  -0.115  -0.617
    6   2HG   ARG   1          HG3       ARG   1  -6.238  -0.365  -2.361
    7   1HD   ARG   1          HD2       ARG   1  -7.305  -2.198  -1.238
    8   2HD   ARG   1          HD3       ARG   1  -5.845  -2.800  -2.030
    9    HE   ARG   1           HE       ARG   1  -4.723  -2.605   0.216
   10   1HH1  ARG   1          1HH1      ARG   1  -8.250  -3.139   0.108
   11   2HH1  ARG   1          2HH1      ARG   1  -8.275  -3.903   1.682
   12   1HH2  ARG   1          1HH2      ARG   1  -4.807  -3.598   2.224
   13   2HH2  ARG   1          2HH2      ARG   1  -6.330  -4.163   2.875
   14    H    ARG   2           H        ARG   2  -3.333   0.417   0.474
   15    HA   ARG   2           HA       ARG   2  -3.717   3.082   1.589
   16   1HB   ARG   2          HB2       ARG   2  -5.417   2.420   3.245
   17   2HB   ARG   2          HB3       ARG   2  -6.032   2.198   1.610
   18   1HG   ARG   2          HG2       ARG   2  -5.525  -0.264   1.775
   19   2HG   ARG   2          HG3       ARG   2  -4.993  -0.014   3.447
   20   1HD   ARG   2          HD2       ARG   2  -7.256   0.875   4.002
   21   2HD   ARG   2          HD3       ARG   2  -7.770   0.541   2.333
   22    HE   ARG   2           HE       ARG   2  -6.645  -1.810   3.489
   23   1HH1  ARG   2          1HH1      ARG   2  -9.615   0.151   3.715
   24   2HH1  ARG   2          2HH1      ARG   2 -10.592  -1.210   4.218
   25   1HH2  ARG   2          1HH2      ARG   2  -7.948  -3.536   4.142
   26   2HH2  ARG   2          2HH2      ARG   2  -9.650  -3.292   4.460
   27    H    TRP   3           H        TRP   3  -1.455   1.218   1.230
   28    HA   TRP   3           HA       TRP   3  -0.391   1.117   3.893
   29   1HB   TRP   3          HB2       TRP   3   0.074  -1.334   3.794
   30   2HB   TRP   3          HB3       TRP   3  -1.611  -0.932   4.054
   31    HD1  TRP   3           HD1      TRP   3  -3.358  -1.585   2.203
   32    HE1  TRP   3           HE1      TRP   3  -3.326  -3.193   0.235
   33    HE3  TRP   3           HE3      TRP   3   1.708  -2.374   1.880
   34    HZ2  TRP   3           HZ2      TRP   3  -1.358  -4.606  -1.349
   35    HZ3  TRP   3           HZ3      TRP   3   2.616  -3.863   0.133
   36    HH2  TRP   3           HH2      TRP   3   1.103  -4.973  -1.493
   37    H    TRP   4           H        TRP   4   1.658   1.384   3.766
   38    HA   TRP   4           HA       TRP   4   3.643   1.990   3.108
   39   1HB   TRP   4          HB2       TRP   4   3.752  -0.495   3.242
   40   2HB   TRP   4          HB3       TRP   4   3.658  -0.569   1.492
   41    HD1  TRP   4           HD1      TRP   4   5.792   1.591   3.911
   42    HE1  TRP   4           HE1      TRP   4   8.249   1.406   3.307
   43    HE3  TRP   4           HE3      TRP   4   5.408  -1.706  -0.003
   44    HZ2  TRP   4           HZ2      TRP   4   9.882  -0.013   1.383
   45    HZ3  TRP   4           HZ3      TRP   4   7.446  -2.463  -1.184
   46    HH2  TRP   4           HH2      TRP   4   9.684  -1.628  -0.503
   47    H    ARG   5           H        ARG   5   3.150   0.520  -0.103
   48    HA   ARG   5           HA       ARG   5   3.528   3.189  -1.379
   49   1HB   ARG   5          HB2       ARG   5   4.864   0.520  -1.979
   50   2HB   ARG   5          HB3       ARG   5   4.928   1.921  -3.058
   51   1HG   ARG   5          HG2       ARG   5   5.965   3.286  -1.281
   52   2HG   ARG   5          HG3       ARG   5   5.960   1.888  -0.193
   53   1HD   ARG   5          HD2       ARG   5   7.406   0.646  -1.771
   54   2HD   ARG   5          HD3       ARG   5   7.403   2.038  -2.870
   55    HE   ARG   5           HE       ARG   5   8.236   2.920  -0.313
   56   1HH1  ARG   5          1HH1      ARG   5   9.491   0.876  -2.952
   57   2HH1  ARG   5          2HH1      ARG   5  11.160   1.243  -2.577
   58   1HH2  ARG   5          1HH2      ARG   5  10.405   3.368   0.132
   59   2HH2  ARG   5          2HH2      ARG   5  11.677   2.652  -0.832
   60    H    PHE   6           H        PHE   6   1.088   1.355  -0.856
   61    HA   PHE   6           HA       PHE   6  -0.051   1.409  -3.566
   62   1HB   PHE   6          HB2       PHE   6  -0.250  -1.074  -1.828
   63   2HB   PHE   6          HB3       PHE   6  -0.780  -0.885  -3.484
   64    HD1  PHE   6           HD1      PHE   6   2.154  -1.479  -1.324
   65    HD2  PHE   6           HD2      PHE   6   0.791  -0.954  -5.383
   66    HE1  PHE   6           HE1      PHE   6   4.292  -2.407  -2.165
   67    HE2  PHE   6           HE2      PHE   6   2.938  -1.867  -6.216
   68    HZ   PHE   6           HZ       PHE   6   4.691  -2.599  -4.612
  Start of MODEL    3
    1    H    ARG   1           H        ARG   1  -2.364  -0.240  -2.641
    2    HA   ARG   1           HA       ARG   1  -4.285   1.473  -2.857
    3   1HB   ARG   1          HB2       ARG   1  -4.515  -0.958  -2.766
    4   2HB   ARG   1          HB3       ARG   1  -4.243  -0.946  -1.022
    5   1HG   ARG   1          HG2       ARG   1  -6.385   0.405  -0.765
    6   2HG   ARG   1          HG3       ARG   1  -6.628   0.241  -2.511
    7   1HD   ARG   1          HD2       ARG   1  -7.945  -1.432  -1.391
    8   2HD   ARG   1          HD3       ARG   1  -6.625  -2.253  -2.230
    9    HE   ARG   1           HE       ARG   1  -5.428  -2.307  -0.026
   10   1HH1  ARG   1          1HH1      ARG   1  -8.996  -2.165   0.007
   11   2HH1  ARG   1          2HH1      ARG   1  -9.099  -2.890   1.596
   12   1HH2  ARG   1          1HH2      ARG   1  -5.624  -3.235   2.010
   13   2HH2  ARG   1          2HH2      ARG   1  -7.200  -3.491   2.723
   14    H    ARG   2           H        ARG   2  -3.367   0.423   0.400
   15    HA   ARG   2           HA       ARG   2  -3.577   3.090   1.528
   16   1HB   ARG   2          HB2       ARG   2  -5.262   2.520   3.226
   17   2HB   ARG   2          HB3       ARG   2  -5.917   2.392   1.600
   18   1HG   ARG   2          HG2       ARG   2  -5.419  -0.164   1.783
   19   2HG   ARG   2          HG3       ARG   2  -5.221   0.131   3.513
   20   1HD   ARG   2          HD2       ARG   2  -7.682   0.734   1.818
   21   2HD   ARG   2          HD3       ARG   2  -7.503  -0.613   2.944
   22    HE   ARG   2           HE       ARG   2  -7.241   1.115   4.758
   23   1HH1  ARG   2          1HH1      ARG   2  -9.182   1.892   1.858
   24   2HH1  ARG   2          2HH1      ARG   2 -10.187   3.030   2.726
   25   1HH2  ARG   2          1HH2      ARG   2  -8.573   2.587   5.821
   26   2HH2  ARG   2          2HH2      ARG   2  -9.844   3.421   4.954
   27    H    TRP   3           H        TRP   3  -1.419   1.225   1.032
   28    HA   TRP   3           HA       TRP   3  -0.653   0.291   3.729
   29   1HB   TRP   3          HB2       TRP   3   0.292  -0.811   1.078
   30   2HB   TRP   3          HB3       TRP   3   0.471  -1.520   2.679
   31    HD1  TRP   3           HD1      TRP   3  -2.911  -1.148   3.118
   32    HE1  TRP   3           HE1      TRP   3  -4.325  -3.014   2.154
   33    HE3  TRP   3           HE3      TRP   3   0.559  -3.228  -0.019
   34    HZ2  TRP   3           HZ2      TRP   3  -4.005  -5.194   0.254
   35    HZ3  TRP   3           HZ3      TRP   3  -0.009  -5.227  -1.354
   36    HH2  TRP   3           HH2      TRP   3  -2.283  -6.218  -1.232
   37    H    TRP   4           H        TRP   4   1.999  -0.267   2.569
   38    HA   TRP   4           HA       TRP   4   3.483   1.996   3.287
   39   1HB   TRP   4          HB2       TRP   4   4.239  -0.317   3.404
   40   2HB   TRP   4          HB3       TRP   4   4.108  -0.498   1.665
   41    HD1  TRP   4           HD1      TRP   4   6.044   1.998   3.932
   42    HE1  TRP   4           HE1      TRP   4   8.476   2.075   3.189
   43    HE3  TRP   4           HE3      TRP   4   5.793  -1.311   0.024
   44    HZ2  TRP   4           HZ2      TRP   4  10.150   0.793   1.188
   45    HZ3  TRP   4           HZ3      TRP   4   7.819  -1.861  -1.275
   46    HH2  TRP   4           HH2      TRP   4  10.002  -0.826  -0.702
   47    H    ARG   5           H        ARG   5   2.936   0.607  -0.006
   48    HA   ARG   5           HA       ARG   5   3.210   3.271  -1.263
   49   1HB   ARG   5          HB2       ARG   5   4.930   0.832  -1.906
   50   2HB   ARG   5          HB3       ARG   5   4.805   2.269  -2.935
   51   1HG   ARG   5          HG2       ARG   5   5.619   3.692  -1.070
   52   2HG   ARG   5          HG3       ARG   5   5.851   2.240  -0.082
   53   1HD   ARG   5          HD2       ARG   5   7.439   1.354  -1.773
   54   2HD   ARG   5          HD3       ARG   5   7.259   2.859  -2.700
   55    HE   ARG   5           HE       ARG   5   7.899   3.521  -0.023
   56   1HH1  ARG   5          1HH1      ARG   5   9.518   2.021  -2.821
   57   2HH1  ARG   5          2HH1      ARG   5  11.112   2.493  -2.276
   58   1HH2  ARG   5          1HH2      ARG   5   9.968   4.104   0.644
   59   2HH2  ARG   5          2HH2      ARG   5  11.367   3.674  -0.314
   60    H    PHE   6           H        PHE   6   0.875   1.594  -0.780
   61    HA   PHE   6           HA       PHE   6  -0.015   1.073  -3.541
   62   1HB   PHE   6          HB2       PHE   6  -0.392  -0.983  -1.340
   63   2HB   PHE   6          HB3       PHE   6  -0.839  -1.146  -3.022
   64    HD1  PHE   6           HD1      PHE   6   2.005  -1.364  -0.675
   65    HD2  PHE   6           HD2      PHE   6   0.786  -1.529  -4.812
   66    HE1  PHE   6           HE1      PHE   6   4.169  -2.408  -1.280
   67    HE2  PHE   6           HE2      PHE   6   2.956  -2.562  -5.407
   68    HZ   PHE   6           HZ       PHE   6   4.653  -3.000  -3.644
  Start of MODEL    4
    1    H    ARG   1           H        ARG   1  -2.558  -0.252  -2.522
    2    HA   ARG   1           HA       ARG   1  -3.977   2.130  -2.936
    3   1HB   ARG   1          HB2       ARG   1  -4.677  -0.661  -1.963
    4   2HB   ARG   1          HB3       ARG   1  -5.907   0.602  -2.053
    5   1HG   ARG   1          HG2       ARG   1  -5.396   0.904  -4.491
    6   2HG   ARG   1          HG3       ARG   1  -4.238  -0.431  -4.385
    7   1HD   ARG   1          HD2       ARG   1  -6.348  -1.267  -5.272
    8   2HD   ARG   1          HD3       ARG   1  -6.064  -1.957  -3.671
    9    HE   ARG   1           HE       ARG   1  -7.857  -0.784  -2.801
   10   1HH1  ARG   1          1HH2      ARG   1  -7.347   0.335  -6.149
   11   2HH1  ARG   1          2HH2      ARG   1  -8.850   1.231  -6.178
   12   1HH2  ARG   1          1HH1      ARG   1  -9.775   0.392  -2.885
   13   2HH2  ARG   1          2HH1      ARG   1 -10.219   1.262  -4.335
   14    H    ARG   2           H        ARG   2  -2.821   0.703  -0.006
   15    HA   ARG   2           HA       ARG   2  -3.799   2.958   1.548
   16   1HB   ARG   2          HB2       ARG   2  -5.135   1.885   3.147
   17   2HB   ARG   2          HB3       ARG   2  -5.761   1.410   1.584
   18   1HG   ARG   2          HG2       ARG   2  -4.014  -0.303   3.414
   19   2HG   ARG   2          HG3       ARG   2  -5.757  -0.406   3.277
   20   1HD   ARG   2          HD2       ARG   2  -3.804  -1.051   1.028
   21   2HD   ARG   2          HD3       ARG   2  -4.637  -2.208   2.068
   22    HE   ARG   2           HE       ARG   2  -6.475  -0.409   0.758
   23   1HH1  ARG   2          1HH2      ARG   2  -4.636  -3.426   0.280
   24   2HH1  ARG   2          2HH2      ARG   2  -5.777  -4.056  -0.887
   25   1HH2  ARG   2          1HH1      ARG   2  -7.929  -1.269  -0.743
   26   2HH2  ARG   2          2HH1      ARG   2  -7.639  -2.836  -1.465
   27    H    TRP   3           H        TRP   3  -1.823  -0.081   1.716
   28    HA   TRP   3           HA       TRP   3  -0.576   0.679   4.161
   29   1HB   TRP   3          HB2       TRP   3   0.355  -1.324   2.101
   30   2HB   TRP   3          HB3       TRP   3   0.716  -1.295   3.827
   31    HD1  TRP   3           HD1      TRP   3  -1.952  -1.324   5.232
   32    HE1  TRP   3           HE1      TRP   3  -3.621  -3.235   5.006
   33    HE3  TRP   3           HE3      TRP   3  -0.295  -3.275   0.817
   34    HZ2  TRP   3           HZ2      TRP   3  -4.202  -5.360   3.100
   35    HZ3  TRP   3           HZ3      TRP   3  -1.433  -5.240  -0.198
   36    HH2  TRP   3           HH2      TRP   3  -3.382  -6.283   0.934
   37    H    TRP   4           H        TRP   4   2.037  -0.198   2.826
   38    HA   TRP   4           HA       TRP   4   3.427   2.108   3.219
   39   1HB   TRP   4          HB2       TRP   4   4.183  -0.309   3.193
   40   2HB   TRP   4          HB3       TRP   4   4.269  -0.224   1.456
   41    HD1  TRP   4           HD1      TRP   4   5.594   2.374   4.013
   42    HE1  TRP   4           HE1      TRP   4   8.077   2.743   3.635
   43    HE3  TRP   4           HE3      TRP   4   6.354  -1.069   0.288
   44    HZ2  TRP   4           HZ2      TRP   4  10.175   1.661   1.949
   45    HZ3  TRP   4           HZ3      TRP   4   8.615  -1.383  -0.666
   46    HH2  TRP   4           HH2      TRP   4  10.530  -0.031   0.154
   47    H    ARG   5           H        ARG   5   3.227   0.629  -0.037
   48    HA   ARG   5           HA       ARG   5   3.127   3.323  -1.313
   49   1HB   ARG   5          HB2       ARG   5   4.730   0.851  -2.074
   50   2HB   ARG   5          HB3       ARG   5   4.576   2.297  -3.085
   51   1HG   ARG   5          HG2       ARG   5   5.585   3.690  -1.328
   52   2HG   ARG   5          HG3       ARG   5   5.751   2.281  -0.268
   53   1HD   ARG   5          HD2       ARG   5   7.263   1.205  -1.873
   54   2HD   ARG   5          HD3       ARG   5   7.078   2.580  -2.982
   55    HE   ARG   5           HE       ARG   5   7.967   3.292  -0.292
   56   1HH1  ARG   5          1HH1      ARG   5   9.101   2.355  -3.539
   57   2HH1  ARG   5          2HH1      ARG   5  10.666   3.105  -3.319
   58   1HH2  ARG   5          1HH2      ARG   5  10.001   4.253  -0.056
   59   2HH2  ARG   5          2HH2      ARG   5  11.173   4.176  -1.351
   60    H    PHE   6           H        PHE   6   1.038   1.043  -0.648
   61    HA   PHE   6           HA       PHE   6   0.093   0.279  -3.315
   62   1HB   PHE   6          HB2       PHE   6  -0.755  -0.620  -0.557
   63   2HB   PHE   6          HB3       PHE   6  -1.162  -1.388  -2.074
   64    HD1  PHE   6           HD1      PHE   6   1.693  -0.830   0.267
   65    HD2  PHE   6           HD2      PHE   6   0.285  -2.867  -3.266
   66    HE1  PHE   6           HE1      PHE   6   3.690  -2.298   0.311
   67    HE2  PHE   6           HE2      PHE   6   2.279  -4.333  -3.208
   68    HZ   PHE   6           HZ       PHE   6   3.988  -4.048  -1.426
  Start of MODEL    5
    1    H    ARG   1           H        ARG   1  -2.547   0.076  -2.494
    2    HA   ARG   1           HA       ARG   1  -3.698   2.664  -2.483
    3   1HB   ARG   1          HB2       ARG   1  -4.836   0.667  -3.386
    4   2HB   ARG   1          HB3       ARG   1  -4.832  -0.074  -1.796
    5   1HG   ARG   1          HG2       ARG   1  -7.001   0.672  -1.986
    6   2HG   ARG   1          HG3       ARG   1  -6.289   1.960  -1.031
    7   1HD   ARG   1          HD2       ARG   1  -6.756   2.023  -4.049
    8   2HD   ARG   1          HD3       ARG   1  -7.822   2.734  -2.829
    9    HE   ARG   1           HE       ARG   1  -5.083   3.699  -2.682
   10   1HH1  ARG   1          1HH2      ARG   1  -8.244   4.248  -4.238
   11   2HH1  ARG   1          2HH2      ARG   1  -7.871   5.907  -4.643
   12   1HH2  ARG   1          1HH1      ARG   1  -4.641   5.852  -3.238
   13   2HH2  ARG   1          2HH1      ARG   1  -5.839   6.811  -4.078
   14    H    ARG   2           H        ARG   2  -4.235   0.256   0.059
   15    HA   ARG   2           HA       ARG   2  -4.477   2.354   2.029
   16   1HB   ARG   2          HB2       ARG   2  -5.681   0.840   3.314
   17   2HB   ARG   2          HB3       ARG   2  -6.236   0.740   1.660
   18   1HG   ARG   2          HG2       ARG   2  -4.348  -1.253   2.977
   19   2HG   ARG   2          HG3       ARG   2  -6.090  -1.433   2.935
   20   1HD   ARG   2          HD2       ARG   2  -4.277  -1.429   0.488
   21   2HD   ARG   2          HD3       ARG   2  -5.005  -2.830   1.269
   22    HE   ARG   2           HE       ARG   2  -6.930  -0.802   0.449
   23   1HH1  ARG   2          1HH1      ARG   2  -5.221  -3.765  -0.565
   24   2HH1  ARG   2          2HH1      ARG   2  -6.440  -4.185  -1.747
   25   1HH2  ARG   2          1HH2      ARG   2  -8.486  -1.394  -1.090
   26   2HH2  ARG   2          2HH2      ARG   2  -8.282  -2.847  -2.042
   27    H    TRP   3           H        TRP   3  -1.628   0.788   1.182
   28    HA   TRP   3           HA       TRP   3  -0.579   1.060   3.889
   29   1HB   TRP   3          HB2       TRP   3   0.415  -1.138   2.100
   30   2HB   TRP   3          HB3       TRP   3   0.596  -0.965   3.835
   31    HD1  TRP   3           HD1      TRP   3  -1.830  -1.421   5.251
   32    HE1  TRP   3           HE1      TRP   3  -3.444  -3.363   4.904
   33    HE3  TRP   3           HE3      TRP   3  -0.431  -2.731   0.541
   34    HZ2  TRP   3           HZ2      TRP   3  -4.124  -5.231   2.762
   35    HZ3  TRP   3           HZ3      TRP   3  -1.601  -4.574  -0.670
   36    HH2  TRP   3           HH2      TRP   3  -3.449  -5.816   0.434
   37    H    TRP   4           H        TRP   4   1.817   0.518   3.376
   38    HA   TRP   4           HA       TRP   4   3.436   2.444   3.053
   39   1HB   TRP   4          HB2       TRP   4   3.896  -0.006   3.434
   40   2HB   TRP   4          HB3       TRP   4   3.955  -0.239   1.718
   41    HD1  TRP   4           HD1      TRP   4   5.689   2.612   3.695
   42    HE1  TRP   4           HE1      TRP   4   8.201   2.476   3.343
   43    HE3  TRP   4           HE3      TRP   4   5.864  -1.615   0.805
   44    HZ2  TRP   4           HZ2      TRP   4  10.095   0.672   2.084
   45    HZ3  TRP   4           HZ3      TRP   4   8.041  -2.532   0.071
   46    HH2  TRP   4           HH2      TRP   4  10.160  -1.411   0.716
   47    H    ARG   5           H        ARG   5   3.143   0.506   0.062
   48    HA   ARG   5           HA       ARG   5   3.456   2.915  -1.649
   49   1HB   ARG   5          HB2       ARG   5   5.040   0.313  -1.733
   50   2HB   ARG   5          HB3       ARG   5   5.051   1.535  -3.015
   51   1HG   ARG   5          HG2       ARG   5   5.929   3.226  -1.453
   52   2HG   ARG   5          HG3       ARG   5   5.938   2.033  -0.141
   53   1HD   ARG   5          HD2       ARG   5   7.510   0.621  -1.412
   54   2HD   ARG   5          HD3       ARG   5   7.525   1.815  -2.727
   55    HE   ARG   5           HE       ARG   5   8.194   3.286  -0.503
   56   1HH1  ARG   5          1HH2      ARG   5   9.585   0.364  -1.993
   57   2HH1  ARG   5          2HH2      ARG   5  11.203   0.721  -1.433
   58   1HH2  ARG   5          1HH1      ARG   5  10.304   3.711   0.203
   59   2HH2  ARG   5          2HH1      ARG   5  11.608   2.612  -0.188
   60    H    PHE   6           H        PHE   6   1.042   1.819  -1.013
   61    HA   PHE   6           HA       PHE   6   0.050   0.514  -3.453
   62   1HB   PHE   6          HB2       PHE   6  -0.571  -0.537  -0.669
   63   2HB   PHE   6          HB3       PHE   6  -1.064  -1.245  -2.197
   64    HD1  PHE   6           HD1      PHE   6   1.719  -0.925   0.206
   65    HD2  PHE   6           HD2      PHE   6   0.520  -2.519  -3.619
   66    HE1  PHE   6           HE1      PHE   6   3.741  -2.351   0.165
   67    HE2  PHE   6           HE2      PHE   6   2.549  -3.943  -3.653
   68    HZ   PHE   6           HZ       PHE   6   4.168  -3.854  -1.768
  Start of MODEL    6
    1    H    ARG   1           H        ARG   1  -2.466  -0.054  -2.395
    2    HA   ARG   1           HA       ARG   1  -3.578   2.520  -2.612
    3   1HB   ARG   1          HB2       ARG   1  -4.505   0.234  -3.280
    4   2HB   ARG   1          HB3       ARG   1  -4.951  -0.022  -1.612
    5   1HG   ARG   1          HG2       ARG   1  -5.982   2.188  -3.463
    6   2HG   ARG   1          HG3       ARG   1  -6.804   0.691  -3.054
    7   1HD   ARG   1          HD2       ARG   1  -7.894   2.181  -1.695
    8   2HD   ARG   1          HD3       ARG   1  -6.694   1.506  -0.584
    9    HE   ARG   1           HE       ARG   1  -5.660   3.834  -1.903
   10   1HH1  ARG   1          1HH1      ARG   1  -8.010   2.981   0.640
   11   2HH1  ARG   1          2HH1      ARG   1  -7.824   4.513   1.463
   12   1HH2  ARG   1          1HH2      ARG   1  -5.452   5.794  -0.808
   13   2HH2  ARG   1          2HH2      ARG   1  -6.379   6.105   0.644
   14    H    ARG   2           H        ARG   2  -4.258   0.350   0.104
   15    HA   ARG   2           HA       ARG   2  -4.461   2.579   1.946
   16   1HB   ARG   2          HB2       ARG   2  -5.509   0.900   3.402
   17   2HB   ARG   2          HB3       ARG   2  -6.275   1.106   1.835
   18   1HG   ARG   2          HG2       ARG   2  -5.354  -0.962   0.986
   19   2HG   ARG   2          HG3       ARG   2  -4.315  -1.155   2.397
   20   1HD   ARG   2          HD2       ARG   2  -7.358  -1.174   2.428
   21   2HD   ARG   2          HD3       ARG   2  -6.335  -2.618   2.434
   22    HE   ARG   2           HE       ARG   2  -5.339  -1.552   4.584
   23   1HH1  ARG   2          1HH1      ARG   2  -8.799  -1.413   3.718
   24   2HH1  ARG   2          2HH1      ARG   2  -9.311  -1.308   5.387
   25   1HH2  ARG   2          1HH2      ARG   2  -6.052  -1.411   6.720
   26   2HH2  ARG   2          2HH2      ARG   2  -7.761  -1.306   7.078
   27    H    TRP   3           H        TRP   3  -1.736   0.726   1.188
   28    HA   TRP   3           HA       TRP   3  -0.700   0.835   3.976
   29   1HB   TRP   3          HB2       TRP   3   0.173  -1.177   1.919
   30   2HB   TRP   3          HB3       TRP   3   0.510  -1.161   3.647
   31    HD1  TRP   3           HD1      TRP   3  -2.329  -1.135   4.896
   32    HE1  TRP   3           HE1      TRP   3  -3.886  -3.135   4.645
   33    HE3  TRP   3           HE3      TRP   3  -0.149  -3.319   0.819
   34    HZ2  TRP   3           HZ2      TRP   3  -4.229  -5.371   2.806
   35    HZ3  TRP   3           HZ3      TRP   3  -1.111  -5.375  -0.169
   36    HH2  TRP   3           HH2      TRP   3  -3.153  -6.400   0.805
   37    H    TRP   4           H        TRP   4   1.892  -0.092   2.698
   38    HA   TRP   4           HA       TRP   4   3.357   2.177   3.008
   39   1HB   TRP   4          HB2       TRP   4   4.147  -0.126   3.201
   40   2HB   TRP   4          HB3       TRP   4   3.941  -0.392   1.491
   41    HD1  TRP   4           HD1      TRP   4   5.788   2.545   3.212
   42    HE1  TRP   4           HE1      TRP   4   8.177   2.658   2.354
   43    HE3  TRP   4           HE3      TRP   4   5.761  -1.601   0.159
   44    HZ2  TRP   4           HZ2      TRP   4   9.900   1.129   0.599
   45    HZ3  TRP   4           HZ3      TRP   4   7.793  -2.233  -1.072
   46    HH2  TRP   4           HH2      TRP   4   9.870  -0.889  -0.864
   47    H    ARG   5           H        ARG   5   3.694   0.635  -0.161
   48    HA   ARG   5           HA       ARG   5   3.439   3.240  -1.570
   49   1HB   ARG   5          HB2       ARG   5   4.778   0.584  -2.203
   50   2HB   ARG   5          HB3       ARG   5   4.548   1.847  -3.422
   51   1HG   ARG   5          HG2       ARG   5   5.848   3.444  -2.153
   52   2HG   ARG   5          HG3       ARG   5   6.017   2.321  -0.791
   53   1HD   ARG   5          HD2       ARG   5   7.307   0.772  -2.140
   54   2HD   ARG   5          HD3       ARG   5   7.033   1.724  -3.599
   55    HE   ARG   5           HE       ARG   5   8.821   2.375  -1.326
   56   1HH1  ARG   5          1HH2      ARG   5   7.558   3.385  -4.506
   57   2HH1  ARG   5          2HH2      ARG   5   8.784   4.616  -4.715
   58   1HH2  ARG   5          1HH1      ARG   5  10.380   3.988  -1.639
   59   2HH2  ARG   5          2HH1      ARG   5  10.372   4.955  -3.097
   60    H    PHE   6           H        PHE   6   1.443   0.716  -0.733
   61    HA   PHE   6           HA       PHE   6   0.129   0.185  -3.267
   62   1HB   PHE   6          HB2       PHE   6  -0.595  -0.619  -0.434
   63   2HB   PHE   6          HB3       PHE   6  -1.151  -1.380  -1.911
   64    HD1  PHE   6           HD1      PHE   6   0.201  -2.928  -3.203
   65    HD2  PHE   6           HD2      PHE   6   1.798  -1.055   0.340
   66    HE1  PHE   6           HE1      PHE   6   2.078  -4.544  -3.185
   67    HE2  PHE   6           HE2      PHE   6   3.655  -2.688   0.365
   68    HZ   PHE   6           HZ       PHE   6   3.807  -4.430  -1.401
  Start of MODEL    7
    1    H    ARG   1           H        ARG   1  -2.460  -0.001  -2.567
    2    HA   ARG   1           HA       ARG   1  -3.845   2.424  -2.584
    3   1HB   ARG   1          HB2       ARG   1  -4.842   0.444  -3.405
    4   2HB   ARG   1          HB3       ARG   1  -4.546  -0.445  -1.920
    5   1HG   ARG   1          HG2       ARG   1  -6.916   0.111  -2.377
    6   2HG   ARG   1          HG3       ARG   1  -6.351   0.579  -0.790
    7   1HD   ARG   1          HD2       ARG   1  -6.234   2.684  -2.939
    8   2HD   ARG   1          HD3       ARG   1  -7.838   2.164  -2.425
    9    HE   ARG   1           HE       ARG   1  -5.965   3.775  -0.921
   10   1HH1  ARG   1          1HH1      ARG   1  -8.694   1.509  -0.546
   11   2HH1  ARG   1          2HH1      ARG   1  -9.109   2.111   1.044
   12   1HH2  ARG   1          1HH2      ARG   1  -6.542   4.518   1.147
   13   2HH2  ARG   1          2HH2      ARG   1  -7.896   3.805   1.994
   14    H    ARG   2           H        ARG   2  -4.175   0.197   0.147
   15    HA   ARG   2           HA       ARG   2  -4.465   2.501   1.900
   16   1HB   ARG   2          HB2       ARG   2  -5.746   1.197   3.265
   17   2HB   ARG   2          HB3       ARG   2  -6.153   0.741   1.617
   18   1HG   ARG   2          HG2       ARG   2  -4.594  -1.277   1.912
   19   2HG   ARG   2          HG3       ARG   2  -4.482  -0.796   3.623
   20   1HD   ARG   2          HD2       ARG   2  -7.004  -0.908   3.742
   21   2HD   ARG   2          HD3       ARG   2  -6.986  -1.615   2.112
   22    HE   ARG   2           HE       ARG   2  -5.242  -2.952   4.029
   23   1HH1  ARG   2          1HH2      ARG   2  -8.578  -2.894   2.771
   24   2HH1  ARG   2          2HH2      ARG   2  -8.925  -4.511   3.341
   25   1HH2  ARG   2          1HH1      ARG   2  -5.735  -5.024   4.753
   26   2HH2  ARG   2          2HH1      ARG   2  -7.315  -5.718   4.463
   27    H    TRP   3           H        TRP   3  -1.697   0.703   1.241
   28    HA   TRP   3           HA       TRP   3  -0.661   0.916   4.017
   29   1HB   TRP   3          HB2       TRP   3   0.283  -1.121   2.015
   30   2HB   TRP   3          HB3       TRP   3   0.555  -1.073   3.756
   31    HD1  TRP   3           HD1      TRP   3  -2.139  -1.227   5.060
   32    HE1  TRP   3           HE1      TRP   3  -3.656  -3.256   4.792
   33    HE3  TRP   3           HE3      TRP   3  -0.183  -3.091   0.729
   34    HZ2  TRP   3           HZ2      TRP   3  -4.019  -5.430   2.885
   35    HZ3  TRP   3           HZ3      TRP   3  -1.116  -5.158  -0.287
   36    HH2  TRP   3           HH2      TRP   3  -3.032  -6.326   0.778
   37    H    TRP   4           H        TRP   4   1.930   0.003   2.831
   38    HA   TRP   4           HA       TRP   4   3.376   2.274   3.096
   39   1HB   TRP   4          HB2       TRP   4   4.087  -0.074   3.369
   40   2HB   TRP   4          HB3       TRP   4   4.008  -0.329   1.647
   41    HD1  TRP   4           HD1      TRP   4   5.777   2.540   3.564
   42    HE1  TRP   4           HE1      TRP   4   8.244   2.564   2.957
   43    HE3  TRP   4           HE3      TRP   4   5.892  -1.534   0.411
   44    HZ2  TRP   4           HZ2      TRP   4  10.086   0.951   1.411
   45    HZ3  TRP   4           HZ3      TRP   4   8.018  -2.254  -0.583
   46    HH2  TRP   4           HH2      TRP   4  10.126  -1.039  -0.090
   47    H    ARG   5           H        ARG   5   3.200   0.526  -0.022
   48    HA   ARG   5           HA       ARG   5   3.308   3.056  -1.574
   49   1HB   ARG   5          HB2       ARG   5   5.149   0.634  -1.781
   50   2HB   ARG   5          HB3       ARG   5   5.009   1.877  -3.038
   51   1HG   ARG   5          HG2       ARG   5   5.730   3.622  -1.494
   52   2HG   ARG   5          HG3       ARG   5   5.820   2.464  -0.158
   53   1HD   ARG   5          HD2       ARG   5   7.576   1.208  -1.298
   54   2HD   ARG   5          HD3       ARG   5   7.493   2.311  -2.688
   55    HE   ARG   5           HE       ARG   5   7.893   3.931  -0.455
   56   1HH1  ARG   5          1HH2      ARG   5   9.737   1.326  -2.039
   57   2HH1  ARG   5          2HH2      ARG   5  11.280   1.958  -1.508
   58   1HH2  ARG   5          1HH1      ARG   5   9.905   4.711   0.211
   59   2HH2  ARG   5          2HH1      ARG   5  11.373   3.873  -0.233
   60    H    PHE   6           H        PHE   6   1.018   1.820  -1.010
   61    HA   PHE   6           HA       PHE   6   0.067   0.589  -3.507
   62   1HB   PHE   6          HB2       PHE   6  -0.513  -0.594  -0.773
   63   2HB   PHE   6          HB3       PHE   6  -1.014  -1.237  -2.325
   64    HD1  PHE   6           HD1      PHE   6   0.692  -2.128  -3.975
   65    HD2  PHE   6           HD2      PHE   6   1.665  -1.272   0.141
   66    HE1  PHE   6           HE1      PHE   6   2.712  -3.551  -4.152
   67    HE2  PHE   6           HE2      PHE   6   3.675  -2.707  -0.040
   68    HZ   PHE   6           HZ       PHE   6   4.206  -3.845  -2.186
  Start of MODEL    8
    1    H    ARG   1           H        ARG   1  -2.266  -0.235  -2.730
    2    HA   ARG   1           HA       ARG   1  -4.300   1.087  -2.732
    3   1HB   ARG   1          HB2       ARG   1  -4.071  -1.329  -2.249
    4   2HB   ARG   1          HB3       ARG   1  -3.777  -0.989  -0.567
    5   1HG   ARG   1          HG2       ARG   1  -6.134  -1.756  -1.151
    6   2HG   ARG   1          HG3       ARG   1  -6.013  -0.307  -0.167
    7   1HD   ARG   1          HD2       ARG   1  -6.374   1.082  -2.236
    8   2HD   ARG   1          HD3       ARG   1  -6.640  -0.414  -3.142
    9    HE   ARG   1           HE       ARG   1  -8.512  -0.831  -1.455
   10   1HH1  ARG   1          1HH1      ARG   1  -7.600   2.500  -2.386
   11   2HH1  ARG   1          2HH1      ARG   1  -9.199   3.126  -2.057
   12   1HH2  ARG   1          1HH2      ARG   1 -10.558   0.044  -1.051
   13   2HH2  ARG   1          2HH2      ARG   1 -10.857   1.749  -1.308
   14    H    ARG   2           H        ARG   2  -3.597   0.476   0.662
   15    HA   ARG   2           HA       ARG   2  -3.144   3.240   1.375
   16   1HB   ARG   2          HB2       ARG   2  -4.911   3.196   3.201
   17   2HB   ARG   2          HB3       ARG   2  -5.445   3.462   1.548
   18   1HG   ARG   2          HG2       ARG   2  -6.261   1.186   1.346
   19   2HG   ARG   2          HG3       ARG   2  -5.579   0.745   2.924
   20   1HD   ARG   2          HD2       ARG   2  -7.980   1.100   3.032
   21   2HD   ARG   2          HD3       ARG   2  -7.115   2.300   4.014
   22    HE   ARG   2           HE       ARG   2  -7.420   3.901   2.127
   23   1HH1  ARG   2          2HH1      ARG   2  -9.790   1.240   2.385
   24   2HH1  ARG   2          1HH1      ARG   2 -11.007   2.127   1.495
   25   1HH2  ARG   2          1HH2      ARG   2  -9.015   4.984   0.993
   26   2HH2  ARG   2          2HH2      ARG   2 -10.572   4.237   0.712
   27    H    TRP   3           H        TRP   3  -1.507   1.034   1.182
   28    HA   TRP   3           HA       TRP   3  -0.436   0.878   3.876
   29   1HB   TRP   3          HB2       TRP   3   0.057  -1.537   3.649
   30   2HB   TRP   3          HB3       TRP   3  -1.649  -1.187   3.849
   31    HD1  TRP   3           HD1      TRP   3  -3.289  -1.826   1.943
   32    HE1  TRP   3           HE1      TRP   3  -3.153  -3.325  -0.103
   33    HE3  TRP   3           HE3      TRP   3   1.839  -2.385   1.651
   34    HZ2  TRP   3           HZ2      TRP   3  -1.108  -4.575  -1.712
   35    HZ3  TRP   3           HZ3      TRP   3   2.811  -3.744  -0.142
   36    HH2  TRP   3           HH2      TRP   3   1.365  -4.837  -1.839
   37    H    TRP   4           H        TRP   4   1.578   1.328   3.755
   38    HA   TRP   4           HA       TRP   4   3.606   1.923   3.148
   39   1HB   TRP   4          HB2       TRP   4   3.755  -0.532   3.187
   40   2HB   TRP   4          HB3       TRP   4   3.510  -0.586   1.451
   41    HD1  TRP   4           HD1      TRP   4   5.908   1.604   3.577
   42    HE1  TRP   4           HE1      TRP   4   8.298   1.275   2.784
   43    HE3  TRP   4           HE3      TRP   4   5.078  -1.902  -0.089
   44    HZ2  TRP   4           HZ2      TRP   4   9.712  -0.361   0.856
   45    HZ3  TRP   4           HZ3      TRP   4   6.967  -2.817  -1.373
   46    HH2  TRP   4           HH2      TRP   4   9.290  -2.066  -0.912
   47    H    ARG   5           H        ARG   5   3.063   0.599  -0.107
   48    HA   ARG   5           HA       ARG   5   3.406   3.300  -1.323
   49   1HB   ARG   5          HB2       ARG   5   4.786   0.665  -1.963
   50   2HB   ARG   5          HB3       ARG   5   4.865   2.097  -2.997
   51   1HG   ARG   5          HG2       ARG   5   5.948   3.399  -1.248
   52   2HG   ARG   5          HG3       ARG   5   5.834   2.042  -0.109
   53   1HD   ARG   5          HD2       ARG   5   7.213   0.644  -1.576
   54   2HD   ARG   5          HD3       ARG   5   7.316   1.956  -2.764
   55    HE   ARG   5           HE       ARG   5   8.201   2.927  -0.245
   56   1HH1  ARG   5          2HH1      ARG   5   9.287   0.687  -2.791
   57   2HH1  ARG   5          1HH1      ARG   5  10.981   0.911  -2.417
   58   1HH2  ARG   5          1HH2      ARG   5  10.406   3.190   0.213
   59   2HH2  ARG   5          2HH2      ARG   5  11.613   2.328  -0.714
   60    H    PHE   6           H        PHE   6   1.005   1.423  -0.868
   61    HA   PHE   6           HA       PHE   6  -0.045   1.294  -3.608
   62   1HB   PHE   6          HB2       PHE   6  -0.103  -1.084  -1.711
   63   2HB   PHE   6          HB3       PHE   6  -0.750  -1.031  -3.336
   64    HD1  PHE   6           HD1      PHE   6   2.418  -1.238  -1.401
   65    HD2  PHE   6           HD2      PHE   6   0.610  -1.248  -5.320
   66    HE1  PHE   6           HE1      PHE   6   4.531  -2.086  -2.386
   67    HE2  PHE   6           HE2      PHE   6   2.727  -2.087  -6.290
   68    HZ   PHE   6           HZ       PHE   6   4.692  -2.507  -4.826
  Start of MODEL    9
    1    H    ARG   1           H        ARG   1  -2.400   0.359  -2.777
    2    HA   ARG   1           HA       ARG   1  -3.493   2.772  -2.322
    3   1HB   ARG   1          HB2       ARG   1  -4.542   0.714  -3.357
    4   2HB   ARG   1          HB3       ARG   1  -4.920   0.151  -1.730
    5   1HG   ARG   1          HG2       ARG   1  -6.121   2.474  -1.439
    6   2HG   ARG   1          HG3       ARG   1  -5.926   2.622  -3.188
    7   1HD   ARG   1          HD2       ARG   1  -8.024   1.679  -3.104
    8   2HD   ARG   1          HD3       ARG   1  -7.054   0.215  -3.223
    9    HE   ARG   1           HE       ARG   1  -7.390  -0.214  -0.895
   10   1HH1  ARG   1          1HH1      ARG   1  -9.269   2.614  -1.999
   11   2HH1  ARG   1          2HH1      ARG   1 -10.312   2.595  -0.596
   12   1HH2  ARG   1          2HH2      ARG   1  -8.772  -0.185   0.910
   13   2HH2  ARG   1          1HH2      ARG   1 -10.031   1.023   1.035
   14    H    ARG   2           H        ARG   2  -4.079   0.201   0.049
   15    HA   ARG   2           HA       ARG   2  -4.724   2.185   2.069
   16   1HB   ARG   2          HB2       ARG   2  -5.748   0.371   3.248
   17   2HB   ARG   2          HB3       ARG   2  -6.230   0.387   1.554
   18   1HG   ARG   2          HG2       ARG   2  -4.585  -1.472   1.098
   19   2HG   ARG   2          HG3       ARG   2  -4.169  -1.454   2.817
   20   1HD   ARG   2          HD2       ARG   2  -5.713  -3.256   2.440
   21   2HD   ARG   2          HD3       ARG   2  -6.539  -2.000   3.380
   22    HE   ARG   2           HE       ARG   2  -6.999  -1.557   0.603
   23   1HH1  ARG   2          1HH2      ARG   2  -7.955  -3.854   3.155
   24   2HH1  ARG   2          2HH2      ARG   2  -9.467  -4.254   2.373
   25   1HH2  ARG   2          1HH1      ARG   2  -8.968  -2.108  -0.377
   26   2HH2  ARG   2          2HH1      ARG   2 -10.038  -3.267   0.376
   27    H    TRP   3           H        TRP   3  -1.754   0.620   1.372
   28    HA   TRP   3           HA       TRP   3  -0.638   1.693   3.718
   29   1HB   TRP   3          HB2       TRP   3   0.608  -0.781   3.929
   30   2HB   TRP   3          HB3       TRP   3  -0.499  -0.046   5.052
   31    HD1  TRP   3           HD1      TRP   3  -2.280  -1.564   5.860
   32    HE1  TRP   3           HE1      TRP   3  -3.493  -3.652   5.075
   33    HE3  TRP   3           HE3      TRP   3  -0.189  -2.008   1.190
   34    HZ2  TRP   3           HZ2      TRP   3  -3.599  -5.304   2.698
   35    HZ3  TRP   3           HZ3      TRP   3  -0.888  -3.836  -0.309
   36    HH2  TRP   3           HH2      TRP   3  -2.591  -5.489   0.426
   37    H    TRP   4           H        TRP   4   1.401   1.983   3.549
   38    HA   TRP   4           HA       TRP   4   3.337   2.655   2.644
   39   1HB   TRP   4          HB2       TRP   4   3.605   0.329   3.511
   40   2HB   TRP   4          HB3       TRP   4   3.505  -0.272   1.868
   41    HD1  TRP   4           HD1      TRP   4   5.564   2.655   3.384
   42    HE1  TRP   4           HE1      TRP   4   8.031   2.318   2.903
   43    HE3  TRP   4           HE3      TRP   4   5.310  -1.855   0.912
   44    HZ2  TRP   4           HZ2      TRP   4   9.721   0.326   1.654
   45    HZ3  TRP   4           HZ3      TRP   4   7.369  -2.932   0.112
   46    HH2  TRP   4           HH2      TRP   4   9.582  -1.866   0.476
   47    H    ARG   5           H        ARG   5   4.010   0.581   0.104
   48    HA   ARG   5           HA       ARG   5   4.026   2.723  -1.820
   49   1HB   ARG   5          HB2       ARG   5   4.808  -0.216  -1.880
   50   2HB   ARG   5          HB3       ARG   5   4.982   0.848  -3.282
   51   1HG   ARG   5          HG2       ARG   5   6.432   2.372  -2.028
   52   2HG   ARG   5          HG3       ARG   5   6.282   1.365  -0.580
   53   1HD   ARG   5          HD2       ARG   5   7.310  -0.536  -1.784
   54   2HD   ARG   5          HD3       ARG   5   7.451   0.452  -3.242
   55    HE   ARG   5           HE       ARG   5   8.889   0.876  -0.657
   56   1HH1  ARG   5          1HH2      ARG   5   8.769   1.502  -4.172
   57   2HH1  ARG   5          2HH2      ARG   5  10.329   2.294  -4.174
   58   1HH2  ARG   5          1HH1      ARG   5  10.881   1.909  -0.719
   59   2HH2  ARG   5          2HH1      ARG   5  11.518   2.522  -2.228
   60    H    PHE   6           H        PHE   6   1.334   1.224  -0.884
   61    HA   PHE   6           HA       PHE   6   0.096   1.202  -3.553
   62   1HB   PHE   6          HB2       PHE   6  -0.529  -1.006  -1.605
   63   2HB   PHE   6          HB3       PHE   6  -0.927  -0.919  -3.311
   64    HD1  PHE   6           HD1      PHE   6   0.999  -0.977  -5.049
   65    HD2  PHE   6           HD2      PHE   6   1.495  -2.170  -0.931
   66    HE1  PHE   6           HE1      PHE   6   3.101  -2.149  -5.639
   67    HE2  PHE   6           HE2      PHE   6   3.593  -3.347  -1.533
   68    HZ   PHE   6           HZ       PHE   6   4.406  -3.328  -3.882
  Start of MODEL   10
    1    H    ARG   1           H        ARG   1  -2.291  -0.374  -2.621
    2    HA   ARG   1           HA       ARG   1  -4.335   1.281  -2.926
    3   1HB   ARG   1          HB2       ARG   1  -4.353  -1.210  -2.676
    4   2HB   ARG   1          HB3       ARG   1  -4.139  -1.023  -0.945
    5   1HG   ARG   1          HG2       ARG   1  -6.372  -1.325  -0.934
    6   2HG   ARG   1          HG3       ARG   1  -6.417   0.416  -1.164
    7   1HD   ARG   1          HD2       ARG   1  -6.626  -1.722  -3.330
    8   2HD   ARG   1          HD3       ARG   1  -7.967  -0.773  -2.668
    9    HE   ARG   1           HE       ARG   1  -6.118   1.086  -3.625
   10   1HH1  ARG   1          1HH1      ARG   1  -8.091  -1.529  -5.028
   11   2HH1  ARG   1          2HH1      ARG   1  -8.183  -0.765  -6.598
   12   1HH2  ARG   1          1HH2      ARG   1  -6.260   2.044  -5.683
   13   2HH2  ARG   1          2HH2      ARG   1  -7.148   1.254  -6.967
   14    H    ARG   2           H        ARG   2  -2.983   0.534   0.218
   15    HA   ARG   2           HA       ARG   2  -3.610   3.174   1.285
   16   1HB   ARG   2          HB2       ARG   2  -5.060   2.560   3.088
   17   2HB   ARG   2          HB3       ARG   2  -5.752   1.978   1.578
   18   1HG   ARG   2          HG2       ARG   2  -4.737  -0.329   2.153
   19   2HG   ARG   2          HG3       ARG   2  -4.380   0.356   3.755
   20   1HD   ARG   2          HD2       ARG   2  -6.842   0.982   3.918
   21   2HD   ARG   2          HD3       ARG   2  -7.101   0.061   2.427
   22    HE   ARG   2           HE       ARG   2  -5.827  -1.227   4.792
   23   1HH1  ARG   2          1HH1      ARG   2  -8.651  -1.099   2.609
   24   2HH1  ARG   2          2HH1      ARG   2  -9.367  -2.537   3.301
   25   1HH2  ARG   2          1HH2      ARG   2  -6.804  -3.063   5.657
   26   2HH2  ARG   2          2HH2      ARG   2  -8.324  -3.645   5.018
   27    H    TRP   3           H        TRP   3  -2.006   0.005   2.013
   28    HA   TRP   3           HA       TRP   3  -0.606   0.924   4.276
   29   1HB   TRP   3          HB2       TRP   3   0.006  -1.359   2.390
   30   2HB   TRP   3          HB3       TRP   3   0.498  -1.196   4.080
   31    HD1  TRP   3           HD1      TRP   3  -2.277  -0.514   5.406
   32    HE1  TRP   3           HE1      TRP   3  -4.080  -2.292   5.618
   33    HE3  TRP   3           HE3      TRP   3  -0.665  -3.705   1.745
   34    HZ2  TRP   3           HZ2      TRP   3  -4.756  -4.822   4.360
   35    HZ3  TRP   3           HZ3      TRP   3  -1.903  -5.806   1.288
   36    HH2  TRP   3           HH2      TRP   3  -3.942  -6.373   2.587
   37    H    TRP   4           H        TRP   4   1.878  -0.315   2.956
   38    HA   TRP   4           HA       TRP   4   3.550   1.733   3.220
   39   1HB   TRP   4          HB2       TRP   4   4.122  -0.649   3.088
   40   2HB   TRP   4          HB3       TRP   4   3.926  -0.620   1.345
   41    HD1  TRP   4           HD1      TRP   4   5.948   1.653   3.764
   42    HE1  TRP   4           HE1      TRP   4   8.353   1.823   2.960
   43    HE3  TRP   4           HE3      TRP   4   5.631  -1.382  -0.350
   44    HZ2  TRP   4           HZ2      TRP   4   9.977   0.744   0.810
   45    HZ3  TRP   4           HZ3      TRP   4   7.626  -1.798  -1.751
   46    HH2  TRP   4           HH2      TRP   4   9.804  -0.746  -1.181
   47    H    ARG   5           H        ARG   5   2.918   0.602  -0.154
   48    HA   ARG   5           HA       ARG   5   3.131   3.380  -1.176
   49   1HB   ARG   5          HB2       ARG   5   4.875   1.010  -1.975
   50   2HB   ARG   5          HB3       ARG   5   4.730   2.493  -2.927
   51   1HG   ARG   5          HG2       ARG   5   5.586   3.838  -1.048
   52   2HG   ARG   5          HG3       ARG   5   5.814   2.361  -0.092
   53   1HD   ARG   5          HD2       ARG   5   7.336   1.467  -1.826
   54   2HD   ARG   5          HD3       ARG   5   7.121   2.930  -2.787
   55    HE   ARG   5           HE       ARG   5   8.630   2.620  -0.263
   56   1HH1  ARG   5          1HH1      ARG   5   7.541   4.884  -2.796
   57   2HH1  ARG   5          2HH1      ARG   5   8.723   6.096  -2.357
   58   1HH2  ARG   5          1HH2      ARG   5  10.139   4.214   0.261
   59   2HH2  ARG   5          2HH2      ARG   5  10.188   5.718  -0.632
   60    H    PHE   6           H        PHE   6   0.791   1.637  -0.882
   61    HA   PHE   6           HA       PHE   6   0.034   1.174  -3.693
   62   1HB   PHE   6          HB2       PHE   6  -0.320  -0.983  -1.576
   63   2HB   PHE   6          HB3       PHE   6  -0.647  -1.113  -3.300
   64    HD1  PHE   6           HD1      PHE   6   1.723  -1.831  -0.743
   65    HD2  PHE   6           HD2      PHE   6   1.429  -0.770  -4.917
   66    HE1  PHE   6           HE1      PHE   6   3.982  -2.753  -1.141
   67    HE2  PHE   6           HE2      PHE   6   3.711  -1.662  -5.297
   68    HZ   PHE   6           HZ       PHE   6   4.993  -2.651  -3.411