*HEADER    ANTIMICROBIAL PROTEIN                   05-MAR-04   1SKI              
*TITLE     STRUCTURE OF THE ANTIMICROBIAL HEXAPEPTIDE CYC-(RRYYRF)               
*TITLE    2 BOUND TO DPC MICELLES                                                
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: CYCLIC HEXAPEPTIDE RRYYRF;                                 
*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 (MALDI II, KRATOS, MANCHESTER,          
*SOURCE  10 UK).                                                                 
*KEYWDS    CYCLIC PEPTIDE; ANTIMICROBIAL PEPTIDE                                 
*EXPDTA    NMR, 10 STRUCTURES                                                    
*AUTHOR    C.APPELT, J.A.SODERHALL, M.BIENERT, M.DATHE, P.SCHMIEDER              
*REVDAT   1   15-MAR-05 1SKI    0                                                


################################################################
#                                                              #
#    AMBER6 restraint file                                     #
#    CRY (2.5 mM) bound to DPC micelles (50 mM)                #          
#    300 K, pH 6.3                                             #                
#    80 ms NOESY                                               #               
#--------------------------------------------------------------#
#    Christian Appelt                                          #
#    FMP Berlin, Germany                                       #
#    15/12/2003                                                #
#                                                              #
################################################################



#####################  124 distance restraints  ########################

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

 &rst iat= 4, 15,
  r1= 4.5, r2= 4.8, r3= 5.4, r4= 5.7,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 4, 2,
  r1= 2.11, r2= 2.41, r3= 3.01, r4= 3.31,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 4, 26,
  r1= 1.87, r2= 2.17, r3= 3.77, r4= 4.07,
  rk2= 50, rk3= 50,
 &end


# atom1:     1HA   4
# pseudoatom 2:     6HD1  124;      6HD2  132
# 

 &rst iat= 4, -1, 
  igr2= 124, 132, 0,
  r1= 2.49, r2= 2.79, r3= 7.69, r4= 7.99,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 6, 4,
  r1= 1.92, r2= 2.22, r3= 4.58, r4= 4.88,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 6, 7,
  r1= 0, r2= 0, r3= 4.09, r4= 4.39,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 6, -1, 
  igr2= 12, 13, 0,
  r1= 0.49, r2= 0.79, r3= 4.91, r4= 5.21,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 6, 15,
  r1= 2.47, r2= 2.77, r3= 5.13, r4= 5.43,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 6, 2,
  r1= 1.56, r2= 1.86, r3= 4.22, r4= 4.52,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB2  6
# atom 2:     2HA   28
# 

 &rst iat= 6, 28,
  r1= 3.63, r2= 3.93, r3= 6.29, r4= 6.59,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 6, 26,
  r1= 1.37, r2= 1.67, r3= 4.03, r4= 4.33,
  rk2= 50, rk3= 50,
 &end

# atom1:     1HB2  6
# pseudoatom 2:     3HD1  58;      3HD2  67
# 

 &rst iat= 6, -1, 
  igr2= 58, 67, 0,
  r1= 0.37, r2= 0.67, r3= 7.33, r4= 7.63,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB2  6
# atom 2:     3H    50
# 

 &rst iat= 6, 50,
  r1= 2.5, r2= 2.8, r3= 5.16, r4= 5.46,
  rk2= 50, rk3= 50,
 &end

# atom1:     1HB2  6
# pseudoatom 2:     6HD1  124;      6HD2  132
# 

 &rst iat= 6, -1, 
  igr2= 124, 132, 0,
  r1= 0.57, r2= 0.87, r3= 7.53, r4= 7.83,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 7, 4,
  r1= 1.73, r2= 2.03, r3= 4.39, r4= 4.69,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 7, -1, 
  igr2= 12, 13, 0,
  r1= 0.65, r2= 0.95, r3= 5.07, r4= 5.37,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 7, 15,
  r1= 2.15, r2= 2.45, r3= 4.81, r4= 5.11,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 7, 2,
  r1= 1.79, r2= 2.09, r3= 4.45, r4= 4.75,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB3  7
# atom 2:     2HA   28
# 

 &rst iat= 7, 28,
  r1= 3.78, r2= 4.08, r3= 6.44, r4= 6.74,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 7, 26,
  r1= 1.24, r2= 1.54, r3= 3.9, r4= 4.2,
  rk2= 50, rk3= 50,
 &end

# atom1:     1HB3  7
# pseudoatom 2:     3HD1  58;      3HD2  67
# 

 &rst iat= 7, -1, 
  igr2= 58, 67, 0,
  r1= 0.77, r2= 1.07, r3= 7.73, r4= 8.03,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB3  7
# atom 2:     3H    50
# 

 &rst iat= 7, 50,
  r1= 2.53, r2= 2.83, r3= 5.19, r4= 5.49,
  rk2= 50, rk3= 50,
 &end

# atom1:     1HB3  7
# pseudoatom 2:     6HD1  124;      6HD2  132
# 

 &rst iat= 7, -1, 
  igr2= 124, 132, 0,
  r1= 1.26, r2= 1.56, r3= 8.22, r4= 8.52,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HD2  12;      1HD3  13
# atom2:     1HA   4
# 

 &rst iat= -1, 4,
  igr1= 12, 13, 0,
  r1= 2.47, r2= 2.77, r3= 5.13, r4= 5.43,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 15,
  igr1= 12, 13, 0,
  r1= 1.4, r2= 1.7, r3= 4.06, r4= 4.36,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 4,
  igr1= 9, 10, 0,
  r1= 1.82, r2= 2.12, r3= 4.48, r4= 4.78,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 6,
  igr1= 9, 10, 0,
  r1= 0.31, r2= 0.61, r3= 4.73, r4= 5.03,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 7,
  igr1= 9, 10, 0,
  r1= 0.31, r2= 0.61, r3= 4.73, r4= 5.03,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 15,
  igr1= 9, 10, 0,
  r1= 1.56, r2= 1.86, r3= 4.22, r4= 4.52,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 2,
  igr1= 9, 10, 0,
  r1= 1.6, r2= 1.9, r3= 4.26, r4= 4.56,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 26,
  igr1= 9, 10, 0,
  r1= 2.08, r2= 2.38, r3= 4.74, r4= 5.04,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HG2  9;      1HG3  10
# atom2:     6HB3  121
# 

 &rst iat= -1, 121,
  igr1= 9, 10, 0,
  r1= 1.85, r2= 2.15, r3= 6.27, r4= 6.57,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 28, 39,
  r1= 4.71, r2= 5.01, r3= 5.61, r4= 5.91,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 28, 26,
  r1= 2.22, r2= 2.52, r3= 3.12, r4= 3.42,
  rk2= 50, rk3= 50,
 &end

# atom1:     2HA   28
# pseudoatom 2:     3HD1  58;      3HD2  67
# 

 &rst iat= 28, -1, 
  igr2= 58, 67, 0,
  r1= 2.02, r2= 2.32, r3= 7.22, r4= 7.52,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 28, 50,
  r1= 2.38, r2= 2.68, r3= 3.28, r4= 3.58,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 28,
  igr1= 30, 31, 0,
  r1= 1.51, r2= 1.81, r3= 4.17, r4= 4.47,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 26,
  igr1= 30, 31, 0,
  r1= 1.2, r2= 1.5, r3= 3.86, r4= 4.16,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 50,
  igr1= 30, 31, 0,
  r1= 1.46, r2= 1.76, r3= 4.12, r4= 4.42,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 28,
  igr1= 36, 37, 0,
  r1= 2.4, r2= 2.7, r3= 5.06, r4= 5.36,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 39,
  igr1= 36, 37, 0,
  r1= 1.31, r2= 1.61, r3= 3.97, r4= 4.27,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 26,
  igr1= 36, 37, 0,
  r1= 2.9, r2= 3.2, r3= 5.56, r4= 5.86,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 28,
  igr1= 33, 34, 0,
  r1= 2.3, r2= 2.6, r3= 4.96, r4= 5.26,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 39,
  igr1= 33, 34, 0,
  r1= 2.19, r2= 2.49, r3= 4.85, r4= 5.15,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 26,
  igr1= 33, 34, 0,
  r1= 1.97, r2= 2.27, r3= 4.63, r4= 4.93,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 50,
  igr1= 33, 34, 0,
  r1= 2.62, r2= 2.92, r3= 5.28, r4= 5.58,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 26, 2,
  r1= 2.79, r2= 3.09, r3= 3.69, r4= 3.99,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HA   52
# atom 2:     2H    26
# 

 &rst iat= 52, 26,
  r1= 4.56, r2= 4.86, r3= 5.46, r4= 5.76,
  rk2= 50, rk3= 50,
 &end

# atom1:     3HA   52
# pseudoatom 2:     3HD1  58;      3HD2  67
# 

 &rst iat= 52, -1, 
  igr2= 58, 67, 0,
  r1= 2.77555756156e-16, r2= 0.3, r3= 5.2, r4= 5.5,
  rk2= 50, rk3= 50,
 &end

# atom1:     3HA   52
# pseudoatom 2:     3HE1  60;      3HE2  65
# 

 &rst iat= 52, -1, 
  igr2= 60, 65, 0,
  r1= 1.41, r2= 1.71, r3= 6.61, r4= 6.91,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 52, 50,
  r1= 2.37, r2= 2.67, r3= 3.27, r4= 3.57,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HA   52
# atom 2:     4H    71
# 

 &rst iat= 52, 71,
  r1= 2.19, r2= 2.49, r3= 3.09, r4= 3.39,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     3HB2  54;      3HB3  55
# atom2:     2H    26
# 

 &rst iat= -1, 26,
  igr1= 54, 55, 0,
  r1= 2.99, r2= 3.29, r3= 5.65, r4= 5.95,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     3HB2  54;      3HB3  55
# atom2:     3H    50
# 

 &rst iat= -1, 50,
  igr1= 54, 55, 0,
  r1= 1.675, r2= 1.975, r3= 4.335, r4= 4.635,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     3HB2  54;      3HB3  55
# atom2:     4H    71
# 

 &rst iat= -1, 71,
  igr1= 54, 55, 0,
  r1= 1.825, r2= 2.125, r3= 4.485, r4= 4.785,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     3HB2  54;      3HB3  55
# atom2:     6H    116
# 

 &rst iat= -1, 116,
  igr1= 54, 55, 0,
  r1= 2.24, r2= 2.54, r3= 4.9, r4= 5.2,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     3HD1  58;      3HD2  67
# atom2:     2H    26
# 

 &rst iat= -1, 26,
  igr1= 58, 67, 0,
  r1= 1.61, r2= 1.91, r3= 6.81, r4= 7.11,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     3HD1  58;      3HD2  67
# atom2:     3H    50
# 

 &rst iat= -1, 50,
  igr1= 58, 67, 0,
  r1= 0.59, r2= 0.89, r3= 5.79, r4= 6.09,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     3HE1  60;      3HE2  65
# atom2:     3H    50
# 

 &rst iat= -1, 50,
  igr1= 60, 65, 0,
  r1= 2.72, r2= 3.02, r3= 7.92, r4= 8.22,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 50, 2,
  r1= 3.92, r2= 4.22, r3= 4.82, r4= 5.12,
  rk2= 50, rk3= 50,
 &end

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

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

# atom 1:     3H    50
# atom 2:     4H    71
# 

 &rst iat= 50, 71,
  r1= 2.32, r2= 2.62, r3= 4.22, r4= 4.52,
  rk2= 50, rk3= 50,
 &end



# atom 1:     3H    50
# atom 2:     6H    116
# 

 &rst iat= 50, 116,
  r1= 3.27, r2= 3.57, r3= 4.57, r4= 4.87,
  rk2= 50, rk3= 50,
 &end



# atom 1:     4HA   73
# atom 2:     3H    50
# 

 &rst iat= 73, 50,
  r1= 4.65, r2= 4.95, r3= 5.55, r4= 5.85,
  rk2= 50, rk3= 50,
 &end

# atom1:     4HA   73
# pseudoatom 2:     4HD1  79;      4HD2  88
# 

 &rst iat= 73, -1, 
  igr2= 79, 88, 0,
  r1= 0, r2= 0.27, r3= 5.17, r4= 5.47,
  rk2= 50, rk3= 50,
 &end

# atom1:     4HA   73
# pseudoatom 2:     4HE1  81;      4HE2  86
# 

 &rst iat= 73, -1, 
  igr2= 81, 86, 0,
  r1= 1.23, r2= 1.53, r3= 6.43, r4= 6.73,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HA   73
# atom 2:     4H    71
# 

 &rst iat= 73, 71,
  r1= 2.15, r2= 2.45, r3= 3.05, r4= 3.35,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HA   73
# atom 2:     5H    92
# 

 &rst iat= 73, 92,
  r1= 2.55, r2= 2.85, r3= 3.45, r4= 3.75,
  rk2= 50, rk3= 50,
 &end

# atom1:     4HA   73
# pseudoatom 2:     6HD1  124;      6HD2  132
# 

 &rst iat= 73, -1, 
  igr2= 124, 132, 0,
  r1= 2.41, r2= 2.71, r3= 7.61, r4= 7.91,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HA   73
# atom 2:     6H    116
# 

 &rst iat= 73, 116,
  r1= 4.44, r2= 4.74, r3= 5.34, r4= 5.64,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     4HB2  75;      4HB3  76
# atom2:     4HA   73
# 

 &rst iat= -1, 73,
  igr1= 75, 76, 0,
  r1= 2.39, r2= 2.69, r3= 5.05, r4= 5.35,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     4HB2  75;      4HB3  76
# atom2:     4H    71
# 

 &rst iat= -1, 71,
  igr1= 75, 76, 0,
  r1= 1.9, r2= 2.2, r3= 4.56, r4= 4.86,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     4HD1  79;      4HD2  88
# atom2:     4H    71
# 

 &rst iat= -1, 71,
  igr1= 79, 88, 0,
  r1= 0.67, r2= 0.97, r3= 5.87, r4= 6.17,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     4HD1  79;      4HD2  88
# atom2:     6H    116
# 

 &rst iat= -1, 116,
  igr1= 79, 88, 0,
  r1= 1.57, r2= 1.87, r3= 6.77, r4= 7.07,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     4HE1  81;      4HE2  86
# atom2:     4H    71
# 

 &rst iat= -1, 71,
  igr1= 81, 86, 0,
  r1= 4.53, r2= 4.83, r3= 9.73, r4= 10.03,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HA   94
# pseudoatom 2:     4HD1  79;      4HD2  88
# 

 &rst iat= 94, -1, 
  igr2= 79, 88, 0,
  r1= 1.76, r2= 2.06, r3= 6.96, r4= 7.26,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HA   94
# pseudoatom 2:     4HE1  81;      4HE2  86
# 

 &rst iat= 94, -1, 
  igr2= 81, 86, 0,
  r1= 3.51, r2= 3.81, r3= 8.71, r4= 9.01,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HA   94
# atom 2:     5H    92
# 

 &rst iat= 94, 92,
  r1= 2.36, r2= 2.66, r3= 3.26, r4= 3.56,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HA   94
# atom 2:     6H    116
# 

 &rst iat= 94, 116,
  r1= 2.44, r2= 2.74, r3= 3.34, r4= 3.64,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB2  96
# pseudoatom 2:     4HD1  79;      4HD2  88
# 

 &rst iat= 96, -1, 
  igr2= 79, 88, 0,
  r1= 0.22, r2= 0.52, r3= 7.18, r4= 7.48,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB2  96
# pseudoatom 2:     4HE1  81;      4HE2  86
# 

 &rst iat= 96, -1, 
  igr2= 81, 86, 0,
  r1= 0.83, r2= 1.13, r3= 7.79, r4= 8.09,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB2  96
# atom 2:     5HA   94
# 

 &rst iat= 96, 94,
  r1= 1.81, r2= 2.11, r3= 4.47, r4= 4.77,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB2  96
# atom 2:     5HB3  97
# 

 &rst iat= 96, 97,
  r1= 0, r2= 0.04, r3= 4.16, r4= 4.46,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB2  96
# pseudoatom 2:     5HD2  102;      5HD3  103
# 

 &rst iat= 96, -1, 
  igr2= 102, 103, 0,
  r1= 0.6, r2= 0.9, r3= 5.02, r4= 5.32,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB2  96
# atom 2:     5HE   105
# 

 &rst iat= 96, 105,
  r1= 2.62, r2= 2.92, r3= 5.28, r4= 5.58,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB2  96
# atom 2:     5H    92
# 

 &rst iat= 96, 92,
  r1= 1.77, r2= 2.07, r3= 4.43, r4= 4.73,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB2  96
# pseudoatom 2:     6HD1  124;      6HD2  132
# 

 &rst iat= 96, -1, 
  igr2= 124, 132, 0,
  r1= 0, r2= 0.19, r3= 6.85, r4= 7.15,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB2  96
# pseudoatom 2:     6HE1  126;      6HE2  130
# 

 &rst iat= 96, -1, 
  igr2= 126, 130, 0,
  r1= 2.47, r2= 2.77, r3= 9.43, r4= 9.73,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB2  96
# atom 2:     6H    116
# 

 &rst iat= 96, 116,
  r1= 1.75, r2= 2.05, r3= 4.41, r4= 4.71,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB3  97
# pseudoatom 2:     4HE1  81;      4HE2  86
# 

 &rst iat= 97, -1, 
  igr2= 81, 86, 0,
  r1= 0.86, r2= 1.16, r3= 7.82, r4= 8.12,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB3  97
# atom 2:     5HA   94
# 

 &rst iat= 97, 94,
  r1= 1.6, r2= 1.9, r3= 4.26, r4= 4.56,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB3  97
# pseudoatom 2:     5HD2  102;      5HD3  103
# 

 &rst iat= 97, -1, 
  igr2= 102, 103, 0,
  r1= 0.5, r2= 0.8, r3= 4.92, r4= 5.22,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB3  97
# atom 2:     5H    92
# 

 &rst iat= 97, 92,
  r1= 2.06, r2= 2.36, r3= 4.72, r4= 5.02,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB3  97
# pseudoatom 2:     6HD1  124;      6HD2  132
# 

 &rst iat= 97, -1, 
  igr2= 124, 132, 0,
  r1= 0, r2= 0, r3= 6.31, r4= 6.61,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB3  97
# atom 2:     6H    116
# 

 &rst iat= 97, 116,
  r1= 1.68, r2= 1.98, r3= 4.34, r4= 4.64,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HD2  102;      5HD3  103
# atom2:     5HA   94
# 

 &rst iat= -1, 94,
  igr1= 102, 103, 0,
  r1= 2.16, r2= 2.46, r3= 4.82, r4= 5.12,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HD2  102;      5HD3  103
# atom2:     5HE   105
# 

 &rst iat= -1, 105,
  igr1= 102, 103, 0,
  r1= 1.2, r2= 1.5, r3= 3.86, r4= 4.16,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  99;      5HG3  100
# atom2:     5HA   94
# 

 &rst iat= -1, 94,
  igr1= 99, 100, 0,
  r1= 2.135, r2= 2.435, r3= 4.795, r4= 5.095,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  99;      5HG3  100
# atom2:     5HB3  97
# 

 &rst iat= -1, 97,
  igr1= 99, 100, 0,
  r1= 0.55, r2= 0.85, r3= 4.97, r4= 5.27,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  99;      5HG3  100
# atom2:     5H    92
# 

 &rst iat= -1, 92,
  igr1= 99, 100, 0,
  r1= 2.36, r2= 2.66, r3= 5.02, r4= 5.32,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  99;      5HG3  100
# atom2:     6H    116
# 

 &rst iat= -1, 116,
  igr1= 99, 100, 0,
  r1= 2.57, r2= 2.87, r3= 5.23, r4= 5.53,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  99;      5HG3  100
# atom2:     5HB2  96
# 

 &rst iat= -1, 96,
  igr1= 99, 100, 0,
  r1= 0.52, r2= 0.82, r3= 4.94, r4= 5.24,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5H    92
# atom 2:     4H    71
# 

 &rst iat= 92, 71,
  r1= 3.87, r2= 4.17, r3= 5.17, r4= 5.47,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5H    92
# atom 2:     6H    116
# 

 &rst iat= 92, 116,
  r1= 2.51, r2= 2.81, r3= 3.41, r4= 3.71,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HA   118
# atom 2:     1H1   2
# 

 &rst iat= 118, 2,
  r1= 2.16, r2= 2.46, r3= 3.06, r4= 3.36,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HA   118
# atom 2:     2H    26
# 

 &rst iat= 118, 26,
  r1= 4.87, r2= 5.17, r3= 5.77, r4= 6.07,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HA   118
# atom 2:     6H    116
# 

 &rst iat= 118, 116,
  r1= 2.37, r2= 2.67, r3= 3.27, r4= 3.57,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB2  120
# atom 2:     2H    26
# 

 &rst iat= 120, 26,
  r1= 2.14, r2= 2.44, r3= 4.8, r4= 5.1,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB2  120
# atom 2:     3H    50
# 

 &rst iat= 120, 50,
  r1= 2.66, r2= 2.96, r3= 5.32, r4= 5.62,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB2  120
# atom 2:     5HA   94
# 

 &rst iat= 120, 94,
  r1= 4.3, r2= 4.6, r3= 6.96, r4= 7.26,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB2  120
# atom 2:     6HB3  121
# 

 &rst iat= 120, 121,
  r1= 0.0, r2= 0.12, r3= 4.24, r4= 4.54,
  rk2= 50, rk3= 50,
 &end

# atom1:     6HB2  120
# pseudoatom 2:     6HD1  124;      6HD2  132
# 

 &rst iat= 120, -1, 
  igr2= 124, 132, 0,
  r1= 0, r2= 0, r3= 6.01, r4= 6.31,
  rk2= 50, rk3= 50,
 &end

# atom1:     6HB2  120
# pseudoatom 2:     6HE1  126;      6HE2  130
# 

 &rst iat= 120, -1, 
  igr2= 126, 130, 0,
  r1= 0.6, r2= 0.9, r3= 7.56, r4= 7.86,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB2  120
# atom 2:     6H    116
# 

 &rst iat= 120, 116,
  r1= 1.4, r2= 1.7, r3= 4.06, r4= 4.36,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB3  121
# atom 2:     1H1   2
# 

 &rst iat= 121, 2,
  r1= 1.45, r2= 1.75, r3= 4.11, r4= 4.41,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB3  121
# atom 2:     2H    26
# 

 &rst iat= 121, 26,
  r1= 3.3, r2= 3.6, r3= 5.96, r4= 6.26,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB3  121
# atom 2:     3H    50
# 

 &rst iat= 121, 50,
  r1= 3.61, r2= 3.91, r3= 6.27, r4= 6.57,
  rk2= 50, rk3= 50,
 &end

# atom1:     6HB3  121
# pseudoatom 2:     6HD1  124;      6HD2  132
# 

 &rst iat= 121, -1, 
  igr2= 124, 132, 0,
  r1= 0, r2= 0, r3= 6.17, r4= 6.47,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB3  121
# atom 2:     6H    116
# 

 &rst iat= 121, 116,
  r1= 1.73, r2= 2.03, r3= 4.39, r4= 4.69,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     6HD1  124;      6HD2  132
# atom2:     1H1   2
# 

 &rst iat= -1, 2,
  igr1= 124, 132, 0,
  r1= 1.23, r2= 1.53, r3= 6.43, r4= 6.73,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     6HD1  124;      6HD2  132
# atom2:     3H    50
# 

 &rst iat= -1, 50,
  igr1= 124, 132, 0,
  r1= 1.6, r2= 1.9, r3= 6.8, r4= 7.1,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     6HD1  124;      6HD2  132
# atom2:     6H    116
# 

 &rst iat= -1, 116,
  igr1= 124, 132, 0,
  r1= 0.6, r2= 0.9, r3= 5.8, r4= 6.1,
  rk2= 50, rk3= 50,
 &end


# atom 1:     6H    116
# atom 2:     4H    71
# 

 &rst iat= 116, 71,
  r1= 3.88, r2= 4.18, r3= 4.78, r4= 5.08,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6H    116
# atom 2:     1H1   2
# 

 &rst iat= 116, 2,
  r1= 2.63, r2= 2.93, r3= 3.93, r4= 4.23,
  rk2= 50, rk3= 50,
 &end


#
#
##################  3 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 f6    N,    CA,    CB,    CG,
#             115,   117,   119,   122,
# 

 &rst iat= 115,   117,   119,   122,
  r1= -90, r2= -80, r3= -40, r4= -30,
  rk2= 50, rk3= 50,
 &end

# torsion r5    N,    CA,    CB,    CG,
#              91,    93,    95,    98,
# 

 &rst iat=  91,    93,    95,    98,
  r1= -90, r2= -80, r3= -40, r4= -30,
  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 = 100., rk3=100.,  &end
#
#  chirality for residue 1 atoms:  CB CD HG2 HG3
 &rst iat=5,11,9,10, &end
#
#  chirality for residue 1 atoms:  CG NE HD2 HD3
 &rst iat=8,14,12,13, &end
#
#  chirality for residue 1 atoms:  N C HA CB
 &rst iat=1,23,4,5, &end
#
#  chirality for residue 2 atoms:  CA CG HB2 HB3
 &rst iat=27,32,30,31, &end
#
#  chirality for residue 2 atoms:  CB CD HG2 HG3
 &rst iat=29,35,33,34, &end
#
#  chirality for residue 2 atoms:  CG NE HD2 HD3
 &rst iat=32,38,36,37, &end
#
#  chirality for residue 2 atoms:  N C HA CB
 &rst iat=25,47,28,29, &end
#
#  chirality for residue 3 atoms:  CA CG HB2 HB3
 &rst iat=51,56,54,55, &end
#
#  chirality for residue 3 atoms:  N C HA CB
 &rst iat=49,68,52,53, &end
#
#  chirality for residue 4 atoms:  CA CG HB2 HB3
 &rst iat=72,77,75,76, &end
#
#  chirality for residue 4 atoms:  N C HA CB
 &rst iat=70,89,73,74, &end
#
#  chirality for residue 5 atoms:  CA CG HB2 HB3
 &rst iat=93,98,96,97, &end
#
#  chirality for residue 5 atoms:  CB CD HG2 HG3
 &rst iat=95,101,99,100, &end
#
#  chirality for residue 5 atoms:  CG NE HD2 HD3
 &rst iat=98,104,102,103, &end
#
#  chirality for residue 5 atoms:  N C HA CB
 &rst iat=91,113,94,95, &end
#
#  chirality for residue 6 atoms:  CA CG HB2 HB3
 &rst iat=117,122,120,121, &end
#
#  chirality for residue 6 atoms:  N C HA CB
 &rst iat=115,133,118,119, &end
#
#  trans-omega constraint for residue 1
 &rst iat=3,1,133,117, 
   r1=150., r2=170., r3=190., r4=210., rk2 = 50., rk3=50.,  &end
#
#  trans-omega constraint for residue 2
 &rst iat=27,25,23,3,  &end
#
#  trans-omega constraint for residue 3
 &rst iat=51,49,47,27, &end
#
#  trans-omega constraint for residue 4
 &rst iat=72,70,68,51, &end
#
#  trans-omega constraint for residue 5
 &rst iat=93,91,89,72, &end
#
#  trans-omega constraint for residue 6
 &rst iat=117,115,113,93, &end




  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H    ARG   1           H        ARG   1   1.122  -2.739   0.274
    2    HA   ARG   1           HA       ARG   1   2.031  -3.195   2.833
    3   1HB   ARG   1          HB2       ARG   1   3.510  -2.330   0.320
    4   2HB   ARG   1          HB3       ARG   1   4.321  -2.879   1.790
    5   1HG   ARG   1          HG2       ARG   1   3.295  -5.083   1.623
    6   2HG   ARG   1          HG3       ARG   1   2.259  -4.556   0.291
    7   1HD   ARG   1          HD2       ARG   1   4.087  -5.858  -0.612
    8   2HD   ARG   1          HD3       ARG   1   4.226  -4.181  -1.141
    9    HE   ARG   1           HE       ARG   1   6.160  -3.902   0.102
   10   1HH1  ARG   1          HH22      ARG   1   6.250  -7.654   1.655
   11   2HH1  ARG   1          HH21      ARG   1   8.074  -6.269   1.808
   12   1HH2  ARG   1          HH11      ARG   1   8.023  -4.655   1.133
   13   2HH2  ARG   1          HH12      ARG   1   4.789  -7.109   0.862
   14    H    ARG   2           H        ARG   2   3.276  -0.372   1.009
   15    HA   ARG   2           HA       ARG   2   3.215   1.306   3.490
   16   1HB   ARG   2          HB2       ARG   2   5.353   1.086   1.355
   17   2HB   ARG   2          HB3       ARG   2   5.411   2.133   2.787
   18   1HG   ARG   2          HG2       ARG   2   5.411   0.118   4.255
   19   2HG   ARG   2          HG3       ARG   2   5.451  -0.918   2.825
   20   1HD   ARG   2          HD2       ARG   2   7.574   1.082   3.686
   21   2HD   ARG   2          HD3       ARG   2   7.701  -0.679   3.735
   22    HE   ARG   2           HE       ARG   2   8.159   1.067   1.486
   23   1HH1  ARG   2          HH22      ARG   2   7.519  -2.855   0.659
   24   2HH1  ARG   2          HH21      ARG   2   8.429  -1.447  -0.910
   25   1HH2  ARG   2          HH11      ARG   2   8.695   0.241  -0.539
   26   2HH2  ARG   2          HH12      ARG   2   7.083  -2.251   2.242
   27    H    TYR   3           HN       TYR   3   1.276   1.318   1.360
   28    HA   TYR   3           HA       TYR   3   1.263   3.967   0.213
   29   1HB   TYR   3          HB2       TYR   3   1.474   1.493  -1.577
   30   2HB   TYR   3          HB3       TYR   3   1.164   3.132  -2.130
   31    HD1  TYR   3           HD1      TYR   3   3.727   0.713  -1.323
   32    HD2  TYR   3           HD2      TYR   3   2.948   4.938  -1.729
   33    HE1  TYR   3           HE1      TYR   3   6.162   1.143  -1.468
   34    HE2  TYR   3           HE2      TYR   3   5.382   5.378  -1.874
   35    HH   TYR   3           HH       TYR   3   7.813   2.733  -1.679
   36    H    TYR   4           HN       TYR   4  -0.633   3.911  -1.393
   37    HA   TYR   4           HA       TYR   4  -2.895   4.354  -0.724
   38   1HB   TYR   4          HB2       TYR   4  -2.533   3.694  -3.061
   39   2HB   TYR   4          HB3       TYR   4  -2.630   1.999  -2.649
   40    HD1  TYR   4           HD1      TYR   4  -4.728   5.114  -2.112
   41    HD2  TYR   4           HD2      TYR   4  -4.650   0.936  -3.178
   42    HE1  TYR   4           HE1      TYR   4  -7.188   5.144  -2.399
   43    HE2  TYR   4           HE2      TYR   4  -7.104   0.957  -3.476
   44    HH   TYR   4           HH       TYR   4  -9.033   2.208  -3.357
   45    H    ARG   5           H        ARG   5  -3.488   0.927  -1.178
   46    HA   ARG   5           HA       ARG   5  -4.363   0.543   1.645
   47   1HB   ARG   5          HB2       ARG   5  -5.869  -0.144  -0.907
   48   2HB   ARG   5          HB3       ARG   5  -6.215  -0.826   0.689
   49   1HG   ARG   5          HG2       ARG   5  -6.645   1.407   1.611
   50   2HG   ARG   5          HG3       ARG   5  -6.373   2.136   0.013
   51   1HD   ARG   5          HD2       ARG   5  -8.262   0.968  -0.932
   52   2HD   ARG   5          HD3       ARG   5  -8.437  -0.054   0.494
   53    HE   ARG   5           HE       ARG   5  -9.308   2.734   0.172
   54   1HH1  ARG   5          HH22      ARG   5  -9.895   0.736   3.665
   55   2HH1  ARG   5          HH21      ARG   5 -10.960   2.721   3.256
   56   1HH2  ARG   5          HH11      ARG   5 -10.706   3.576   1.751
   57   2HH2  ARG   5          HH12      ARG   5  -8.810   0.050   2.476
   58    H    PHE   6           HN       PHE   6  -1.870  -0.156   0.810
   59    HA   PHE   6           HA       PHE   6  -1.796  -3.095   0.792
   60   1HB   PHE   6          HB2       PHE   6  -0.310  -1.299  -1.173
   61   2HB   PHE   6          HB3       PHE   6  -0.133  -3.047  -1.032
   62    HD1  PHE   6           HD1      PHE   6  -2.273  -4.510  -1.357
   63    HD2  PHE   6           HD2      PHE   6  -1.886  -0.442  -2.740
   64    HE1  PHE   6           HE1      PHE   6  -4.109  -4.884  -2.982
   65    HE2  PHE   6           HE2      PHE   6  -3.707  -0.833  -4.379
   66    HZ   PHE   6           HZ       PHE   6  -4.829  -3.046  -4.493
  Start of MODEL    2
    1    H    ARG   1           H        ARG   1   1.021  -2.973   0.786
    2    HA   ARG   1           HA       ARG   1   1.763  -2.867   3.481
    3   1HB   ARG   1          HB2       ARG   1   3.438  -2.839   0.941
    4   2HB   ARG   1          HB3       ARG   1   4.116  -3.004   2.558
    5   1HG   ARG   1          HG2       ARG   1   2.707  -5.056   2.913
    6   2HG   ARG   1          HG3       ARG   1   2.122  -4.917   1.248
    7   1HD   ARG   1          HD2       ARG   1   5.011  -5.350   2.119
    8   2HD   ARG   1          HD3       ARG   1   3.935  -6.567   1.435
    9    HE   ARG   1           HE       ARG   1   3.942  -5.415  -0.681
   10   1HH1  ARG   1          HH22      ARG   1   7.394  -3.513   0.296
   11   2HH1  ARG   1          HH21      ARG   1   6.671  -3.603  -1.875
   12   1HH2  ARG   1          HH11      ARG   1   5.180  -4.421  -2.283
   13   2HH2  ARG   1          HH12      ARG   1   6.461  -4.260   1.574
   14    H    ARG   2           H        ARG   2   3.115  -0.719   0.948
   15    HA   ARG   2           HA       ARG   2   3.624   1.423   2.970
   16   1HB   ARG   2          HB2       ARG   2   5.252   0.406   0.621
   17   2HB   ARG   2          HB3       ARG   2   5.674   1.822   1.602
   18   1HG   ARG   2          HG2       ARG   2   5.861   0.406   3.617
   19   2HG   ARG   2          HG3       ARG   2   5.514  -1.038   2.654
   20   1HD   ARG   2          HD2       ARG   2   7.879   0.831   2.186
   21   2HD   ARG   2          HD3       ARG   2   7.942  -0.670   3.108
   22    HE   ARG   2           HE       ARG   2   7.578  -1.956   1.163
   23   1HH1  ARG   2          HH11      ARG   2   7.988   1.500   0.357
   24   2HH1  ARG   2          HH12      ARG   2   8.032  -2.332  -1.010
   25   1HH2  ARG   2          HH22      ARG   2   8.363  -0.998  -2.093
   26   2HH2  ARG   2          HH21      ARG   2   8.335   1.162  -1.323
   27    H    TYR   3           HN       TYR   3   1.276   1.191   1.205
   28    HA   TYR   3           HA       TYR   3   1.377   3.602  -0.392
   29   1HB   TYR   3          HB2       TYR   3   0.729   0.914  -1.697
   30   2HB   TYR   3          HB3       TYR   3   0.785   2.477  -2.485
   31    HD1  TYR   3           HD1      TYR   3   3.016   3.597  -2.901
   32    HD2  TYR   3           HD2      TYR   3   2.698  -0.442  -1.417
   33    HE1  TYR   3           HE1      TYR   3   5.357   3.164  -3.587
   34    HE2  TYR   3           HE2      TYR   3   5.038  -0.884  -2.098
   35    HH   TYR   3           HH       TYR   3   6.931  -0.032  -3.097
   36    H    TYR   4           HN       TYR   4  -0.827   3.852  -1.392
   37    HA   TYR   4           HA       TYR   4  -3.071   4.230  -0.515
   38   1HB   TYR   4          HB2       TYR   4  -2.660   3.706  -2.910
   39   2HB   TYR   4          HB3       TYR   4  -2.818   1.999  -2.584
   40    HD1  TYR   4           HD1      TYR   4  -4.805   5.137  -1.823
   41    HD2  TYR   4           HD2      TYR   4  -4.850   1.086  -3.308
   42    HE1  TYR   4           HE1      TYR   4  -7.238   5.322  -2.239
   43    HE2  TYR   4           HE2      TYR   4  -7.277   1.270  -3.750
   44    HH   TYR   4           HH       TYR   4  -9.148   2.607  -3.628
   45    H    ARG   5           H        ARG   5  -3.564   0.809  -1.155
   46    HA   ARG   5           HA       ARG   5  -4.506   0.367   1.635
   47   1HB   ARG   5          HB2       ARG   5  -5.816  -0.354  -1.012
   48   2HB   ARG   5          HB3       ARG   5  -6.262  -1.021   0.569
   49   1HG   ARG   5          HG2       ARG   5  -6.864   1.191   1.416
   50   2HG   ARG   5          HG3       ARG   5  -6.322   1.954  -0.084
   51   1HD   ARG   5          HD2       ARG   5  -8.744   1.789  -0.053
   52   2HD   ARG   5          HD3       ARG   5  -8.076   0.812  -1.358
   53    HE   ARG   5           HE       ARG   5  -9.339  -0.145   1.155
   54   1HH1  ARG   5          HH11      ARG   5  -7.900  -1.023  -1.995
   55   2HH1  ARG   5          HH12      ARG   5 -10.124  -2.264   1.176
   56   1HH2  ARG   5          HH21      ARG   5  -8.530  -2.654  -1.937
   57   2HH2  ARG   5          HH22      ARG   5  -9.782  -3.353  -0.149
   58    H    PHE   6           HN       PHE   6  -1.945  -0.209   0.891
   59    HA   PHE   6           HA       PHE   6  -1.709  -3.124   0.925
   60   1HB   PHE   6          HB2       PHE   6  -0.156  -1.237  -0.902
   61   2HB   PHE   6          HB3       PHE   6   0.033  -2.984  -0.801
   62    HD1  PHE   6           HD1      PHE   6  -1.978  -4.478  -1.434
   63    HD2  PHE   6           HD2      PHE   6  -1.712  -0.294  -2.450
   64    HE1  PHE   6           HE1      PHE   6  -3.709  -4.789  -3.184
   65    HE2  PHE   6           HE2      PHE   6  -3.436  -0.615  -4.204
   66    HZ   PHE   6           HZ       PHE   6  -4.444  -2.858  -4.568
  Start of MODEL    3
    1    H    ARG   1           H        ARG   1   1.114  -2.704   0.257
    2    HA   ARG   1           HA       ARG   1   1.945  -3.191   2.870
    3   1HB   ARG   1          HB2       ARG   1   3.442  -2.449   0.328
    4   2HB   ARG   1          HB3       ARG   1   4.267  -2.869   1.831
    5   1HG   ARG   1          HG2       ARG   1   3.301  -5.103   1.828
    6   2HG   ARG   1          HG3       ARG   1   2.257  -4.702   0.456
    7   1HD   ARG   1          HD2       ARG   1   4.155  -6.036  -0.287
    8   2HD   ARG   1          HD3       ARG   1   4.201  -4.431  -1.012
    9    HE   ARG   1           HE       ARG   1   5.991  -5.525   1.101
   10   1HH1  ARG   1          HH11      ARG   1   5.298  -2.818  -1.126
   11   2HH1  ARG   1          HH12      ARG   1   8.023  -4.570   1.334
   12   1HH2  ARG   1          HH22      ARG   1   8.418  -3.099   0.474
   13   2HH2  ARG   1          HH21      ARG   1   6.884  -2.111  -0.911
   14    H    ARG   2           H        ARG   2   3.151  -0.456   0.932
   15    HA   ARG   2           HA       ARG   2   3.329   1.297   3.352
   16   1HB   ARG   2          HB2       ARG   2   5.320   0.781   1.124
   17   2HB   ARG   2          HB3       ARG   2   5.522   1.986   2.412
   18   1HG   ARG   2          HG2       ARG   2   5.512   0.191   4.117
   19   2HG   ARG   2          HG3       ARG   2   5.397  -1.033   2.846
   20   1HD   ARG   2          HD2       ARG   2   7.682   0.961   3.135
   21   2HD   ARG   2          HD3       ARG   2   7.704  -0.706   3.708
   22    HE   ARG   2           HE       ARG   2   7.738  -1.534   1.508
   23   1HH1  ARG   2          HH22      ARG   2   8.493   2.100  -0.138
   24   2HH1  ARG   2          HH21      ARG   2   8.859   0.170  -1.318
   25   1HH2  ARG   2          HH11      ARG   2   8.533  -1.390  -0.598
   26   2HH2  ARG   2          HH12      ARG   2   7.885   2.033   1.501
   27    H    TYR   3           HN       TYR   3   1.243   1.355   1.383
   28    HA   TYR   3           HA       TYR   3   1.361   3.948   0.100
   29   1HB   TYR   3          HB2       TYR   3   1.046   1.409  -1.578
   30   2HB   TYR   3          HB3       TYR   3   1.047   3.062  -2.165
   31    HD1  TYR   3           HD1      TYR   3   3.078   0.159  -1.364
   32    HD2  TYR   3           HD2      TYR   3   3.220   4.410  -2.088
   33    HE1  TYR   3           HE1      TYR   3   5.513   0.000  -1.781
   34    HE2  TYR   3           HE2      TYR   3   5.659   4.260  -2.506
   35    HH   TYR   3           HH       TYR   3   7.439   1.140  -2.328
   36    H    TYR   4           HN       TYR   4  -0.718   4.093  -1.206
   37    HA   TYR   4           HA       TYR   4  -2.999   4.468  -0.474
   38   1HB   TYR   4          HB2       TYR   4  -2.567   3.950  -2.838
   39   2HB   TYR   4          HB3       TYR   4  -2.554   2.235  -2.516
   40    HD1  TYR   4           HD1      TYR   4  -4.446   1.065  -3.198
   41    HD2  TYR   4           HD2      TYR   4  -4.900   5.153  -1.902
   42    HE1  TYR   4           HE1      TYR   4  -6.874   0.926  -3.646
   43    HE2  TYR   4           HE2      TYR   4  -7.335   5.025  -2.345
   44    HH   TYR   4           HH       TYR   4  -8.892   2.028  -3.588
   45    H    ARG   5           H        ARG   5  -3.520   1.062  -1.132
   46    HA   ARG   5           HA       ARG   5  -4.379   0.528   1.671
   47   1HB   ARG   5          HB2       ARG   5  -5.861  -0.138  -0.903
   48   2HB   ARG   5          HB3       ARG   5  -6.234  -0.747   0.718
   49   1HG   ARG   5          HG2       ARG   5  -6.652   1.562   1.518
   50   2HG   ARG   5          HG3       ARG   5  -6.299   2.185  -0.099
   51   1HD   ARG   5          HD2       ARG   5  -8.688   2.068   0.185
   52   2HD   ARG   5          HD3       ARG   5  -8.202   0.880  -1.023
   53    HE   ARG   5           HE       ARG   5  -9.147   0.373   1.754
   54   1HH1  ARG   5          HH11      ARG   5  -8.185  -1.049  -1.379
   55   2HH1  ARG   5          HH12      ARG   5  -9.921  -1.689   2.243
   56   1HH2  ARG   5          HH22      ARG   5  -9.781  -2.989   1.082
   57   2HH2  ARG   5          HH21      ARG   5  -8.804  -2.629  -0.959
   58    H    PHE   6           HN       PHE   6  -1.884  -0.121   0.780
   59    HA   PHE   6           HA       PHE   6  -1.816  -3.061   0.720
   60   1HB   PHE   6          HB2       PHE   6  -0.371  -1.212  -1.224
   61   2HB   PHE   6          HB3       PHE   6  -0.082  -2.943  -1.072
   62    HD1  PHE   6           HD1      PHE   6  -1.997  -4.583  -1.472
   63    HD2  PHE   6           HD2      PHE   6  -2.137  -0.443  -2.681
   64    HE1  PHE   6           HE1      PHE   6  -3.824  -5.108  -3.064
   65    HE2  PHE   6           HE2      PHE   6  -3.958  -0.982  -4.282
   66    HZ   PHE   6           HZ       PHE   6  -4.809  -3.308  -4.468
  Start of MODEL    4
    1    H    ARG   1           H        ARG   1   1.044  -3.038   0.956
    2    HA   ARG   1           HA       ARG   1   1.865  -2.777   3.632
    3   1HB   ARG   1          HB2       ARG   1   3.414  -2.998   1.024
    4   2HB   ARG   1          HB3       ARG   1   4.202  -2.939   2.600
    5   1HG   ARG   1          HG2       ARG   1   3.022  -4.970   3.327
    6   2HG   ARG   1          HG3       ARG   1   2.104  -5.006   1.814
    7   1HD   ARG   1          HD2       ARG   1   3.897  -6.623   1.697
    8   2HD   ARG   1          HD3       ARG   1   4.195  -5.336   0.530
    9    HE   ARG   1           HE       ARG   1   5.646  -5.859   3.079
   10   1HH1  ARG   1          HH11      ARG   1   5.503  -3.945   0.064
   11   2HH1  ARG   1          HH12      ARG   1   7.750  -5.082   3.257
   12   1HH2  ARG   1          HH22      ARG   1   8.406  -4.003   2.046
   13   2HH2  ARG   1          HH21      ARG   1   7.143  -3.363   0.247
   14    H    ARG   2           H        ARG   2   3.098  -0.764   0.911
   15    HA   ARG   2           HA       ARG   2   3.736   1.453   2.806
   16   1HB   ARG   2          HB2       ARG   2   5.185   0.376   0.361
   17   2HB   ARG   2          HB3       ARG   2   5.689   1.787   1.312
   18   1HG   ARG   2          HG2       ARG   2   6.000   0.349   3.306
   19   2HG   ARG   2          HG3       ARG   2   5.560  -1.076   2.340
   20   1HD   ARG   2          HD2       ARG   2   7.429  -0.643   0.801
   21   2HD   ARG   2          HD3       ARG   2   7.900   0.780   1.745
   22    HE   ARG   2           HE       ARG   2   7.953  -1.187   3.635
   23   1HH1  ARG   2          HH22      ARG   2  10.813  -1.913   0.826
   24   2HH1  ARG   2          HH21      ARG   2  10.988  -2.802   2.922
   25   1HH2  ARG   2          HH11      ARG   2   9.756  -2.501   4.128
   26   2HH2  ARG   2          HH12      ARG   2   9.442  -0.915   0.396
   27    H    TYR   3           HN       TYR   3   1.265   1.157   1.196
   28    HA   TYR   3           HA       TYR   3   1.282   3.503  -0.493
   29   1HB   TYR   3          HB2       TYR   3   0.745   0.763  -1.744
   30   2HB   TYR   3          HB3       TYR   3   0.634   2.311  -2.558
   31    HD1  TYR   3           HD1      TYR   3   2.756   3.655  -2.996
   32    HD2  TYR   3           HD2      TYR   3   2.802  -0.450  -1.667
   33    HE1  TYR   3           HE1      TYR   3   5.087   3.423  -3.805
   34    HE2  TYR   3           HE2      TYR   3   5.131  -0.691  -2.473
   35    HH   TYR   3           HH       TYR   3   6.897   2.018  -4.045
   36    H    TYR   4           HN       TYR   4  -0.902   3.616  -1.560
   37    HA   TYR   4           HA       TYR   4  -3.126   4.028  -0.656
   38   1HB   TYR   4          HB2       TYR   4  -2.712   3.405  -3.041
   39   2HB   TYR   4          HB3       TYR   4  -3.054   1.739  -2.648
   40    HD1  TYR   4           HD1      TYR   4  -5.152   1.121  -3.523
   41    HD2  TYR   4           HD2      TYR   4  -4.700   5.057  -1.804
   42    HE1  TYR   4           HE1      TYR   4  -7.536   1.597  -3.976
   43    HE2  TYR   4           HE2      TYR   4  -7.092   5.514  -2.204
   44    HH   TYR   4           HH       TYR   4  -9.080   4.706  -3.039
   45    H    ARG   5           H        ARG   5  -3.579   0.561  -1.123
   46    HA   ARG   5           HA       ARG   5  -4.516   0.273   1.689
   47   1HB   ARG   5          HB2       ARG   5  -5.797  -0.710  -0.880
   48   2HB   ARG   5          HB3       ARG   5  -6.250  -1.195   0.765
   49   1HG   ARG   5          HG2       ARG   5  -6.777   1.167   1.328
   50   2HG   ARG   5          HG3       ARG   5  -6.423   1.646  -0.339
   51   1HD   ARG   5          HD2       ARG   5  -8.580  -0.350   0.490
   52   2HD   ARG   5          HD3       ARG   5  -8.854   1.356   0.132
   53    HE   ARG   5           HE       ARG   5  -8.438   1.017  -2.143
   54   1HH1  ARG   5          HH22      ARG   5  -8.276  -3.030  -1.876
   55   2HH1  ARG   5          HH21      ARG   5  -8.465  -1.987  -3.908
   56   1HH2  ARG   5          HH11      ARG   5  -8.530  -0.241  -4.007
   57   2HH2  ARG   5          HH12      ARG   5  -8.193  -2.092  -0.401
   58    H    PHE   6           HN       PHE   6  -1.945  -0.283   1.004
   59    HA   PHE   6           HA       PHE   6  -1.612  -3.189   1.050
   60   1HB   PHE   6          HB2       PHE   6  -0.049  -1.258  -0.712
   61   2HB   PHE   6          HB3       PHE   6   0.079  -3.011  -0.686
   62    HD1  PHE   6           HD1      PHE   6  -1.535  -0.181  -2.227
   63    HD2  PHE   6           HD2      PHE   6  -1.983  -4.397  -1.432
   64    HE1  PHE   6           HE1      PHE   6  -3.241  -0.341  -4.020
   65    HE2  PHE   6           HE2      PHE   6  -3.695  -4.547  -3.223
   66    HZ   PHE   6           HZ       PHE   6  -4.330  -2.519  -4.513
  Start of MODEL    5
    1    H    ARG   1           H        ARG   1   0.937  -3.126   1.054
    2    HA   ARG   1           HA       ARG   1   1.553  -2.717   3.765
    3   1HB   ARG   1          HB2       ARG   1   3.335  -3.080   1.329
    4   2HB   ARG   1          HB3       ARG   1   3.957  -2.973   2.979
    5   1HG   ARG   1          HG2       ARG   1   2.527  -4.902   3.648
    6   2HG   ARG   1          HG3       ARG   1   1.959  -5.051   1.971
    7   1HD   ARG   1          HD2       ARG   1   4.262  -5.482   1.209
    8   2HD   ARG   1          HD3       ARG   1   4.866  -5.256   2.865
    9    HE   ARG   1           HE       ARG   1   2.815  -7.272   2.761
   10   1HH1  ARG   1          HH11      ARG   1   6.279  -6.785   2.074
   11   2HH1  ARG   1          HH12      ARG   1   3.371  -9.446   3.080
   12   1HH2  ARG   1          HH22      ARG   1   5.029  -9.973   2.894
   13   2HH2  ARG   1          HH21      ARG   1   6.672  -8.472   2.326
   14    H    ARG   2           H        ARG   2   3.187  -0.846   1.132
   15    HA   ARG   2           HA       ARG   2   3.469   1.437   3.037
   16   1HB   ARG   2          HB2       ARG   2   5.287   0.503   0.797
   17   2HB   ARG   2          HB3       ARG   2   5.592   1.856   1.899
   18   1HG   ARG   2          HG2       ARG   2   5.529   0.231   3.828
   19   2HG   ARG   2          HG3       ARG   2   5.473  -1.091   2.652
   20   1HD   ARG   2          HD2       ARG   2   7.690   0.986   2.913
   21   2HD   ARG   2          HD3       ARG   2   7.757  -0.683   3.471
   22    HE   ARG   2           HE       ARG   2   7.871  -1.482   1.261
   23   1HH1  ARG   2          HH11      ARG   2   7.854   2.090   1.297
   24   2HH1  ARG   2          HH12      ARG   2   8.621  -1.272  -0.859
   25   1HH2  ARG   2          HH22      ARG   2   8.867   0.311  -1.561
   26   2HH2  ARG   2          HH21      ARG   2   8.436   2.205  -0.348
   27    H    TYR   3           HN       TYR   3   1.332   1.013   0.870
   28    HA   TYR   3           HA       TYR   3   1.310   3.602  -0.405
   29   1HB   TYR   3          HB2       TYR   3   1.253   1.024  -2.039
   30   2HB   TYR   3          HB3       TYR   3   1.042   2.654  -2.664
   31    HD1  TYR   3           HD1      TYR   3   3.432   0.061  -1.893
   32    HD2  TYR   3           HD2      TYR   3   3.012   4.320  -2.440
   33    HE1  TYR   3           HE1      TYR   3   5.881   0.257  -2.205
   34    HE2  TYR   3           HE2      TYR   3   5.462   4.527  -2.748
   35    HH   TYR   3           HH       TYR   3   7.480   3.421  -2.815
   36    H    TYR   4           HN       TYR   4  -0.744   3.573  -1.796
   37    HA   TYR   4           HA       TYR   4  -2.953   4.074  -0.950
   38   1HB   TYR   4          HB2       TYR   4  -2.720   3.328  -3.297
   39   2HB   TYR   4          HB3       TYR   4  -2.980   1.671  -2.809
   40    HD1  TYR   4           HD1      TYR   4  -4.617   5.045  -2.278
   41    HD2  TYR   4           HD2      TYR   4  -5.175   0.848  -3.108
   42    HE1  TYR   4           HE1      TYR   4  -7.064   5.394  -2.360
   43    HE2  TYR   4           HE2      TYR   4  -7.624   1.191  -3.206
   44    HH   TYR   4           HH       TYR   4  -9.125   4.413  -2.647
   45    H    ARG   5           H        ARG   5  -3.608   0.648  -1.222
   46    HA   ARG   5           HA       ARG   5  -4.379   0.488   1.656
   47   1HB   ARG   5          HB2       ARG   5  -6.020  -0.348  -0.755
   48   2HB   ARG   5          HB3       ARG   5  -6.306  -0.833   0.930
   49   1HG   ARG   5          HG2       ARG   5  -6.504   1.552   1.597
   50   2HG   ARG   5          HG3       ARG   5  -6.296   2.042  -0.091
   51   1HD   ARG   5          HD2       ARG   5  -8.338   0.772  -0.706
   52   2HD   ARG   5          HD3       ARG   5  -8.563   0.314   0.989
   53    HE   ARG   5           HE       ARG   5  -9.103   2.896  -0.270
   54   1HH1  ARG   5          HH11      ARG   5  -8.553   1.286   2.869
   55   2HH1  ARG   5          HH12      ARG   5 -10.073   4.536   0.951
   56   1HH2  ARG   5          HH22      ARG   5 -10.171   4.406   2.693
   57   2HH2  ARG   5          HH21      ARG   5  -9.315   2.574   3.774
   58    H    PHE   6           HN       PHE   6  -1.936  -0.271   0.825
   59    HA   PHE   6           HA       PHE   6  -1.821  -3.192   0.972
   60   1HB   PHE   6          HB2       PHE   6  -0.019  -1.384  -0.692
   61   2HB   PHE   6          HB3       PHE   6  -0.032  -3.142  -0.665
   62    HD1  PHE   6           HD1      PHE   6  -2.177  -4.344  -1.539
   63    HD2  PHE   6           HD2      PHE   6  -1.269  -0.198  -2.315
   64    HE1  PHE   6           HE1      PHE   6  -3.736  -4.358  -3.470
   65    HE2  PHE   6           HE2      PHE   6  -2.822  -0.225  -4.250
   66    HZ   PHE   6           HZ       PHE   6  -4.060  -2.299  -4.826
  Start of MODEL    6
    1    H    ARG   1           H        ARG   1   1.147  -3.002   0.653
    2    HA   ARG   1           HA       ARG   1   1.844  -2.976   3.359
    3   1HB   ARG   1          HB2       ARG   1   3.574  -2.688   0.874
    4   2HB   ARG   1          HB3       ARG   1   4.215  -2.888   2.509
    5   1HG   ARG   1          HG2       ARG   1   3.021  -5.056   2.731
    6   2HG   ARG   1          HG3       ARG   1   2.366  -4.860   1.097
    7   1HD   ARG   1          HD2       ARG   1   4.269  -6.348   0.984
    8   2HD   ARG   1          HD3       ARG   1   4.672  -4.833   0.173
    9    HE   ARG   1           HE       ARG   1   6.274  -4.368   1.769
   10   1HH1  ARG   1          HH11      ARG   1   4.367  -7.156   2.919
   11   2HH1  ARG   1          HH12      ARG   1   7.693  -4.876   3.455
   12   1HH2  ARG   1          HH22      ARG   1   7.365  -6.229   4.513
   13   2HH2  ARG   1          HH21      ARG   1   5.489  -7.515   4.212
   14    H    ARG   2           H        ARG   2   3.287  -0.582   1.086
   15    HA   ARG   2           HA       ARG   2   3.264   1.455   3.275
   16   1HB   ARG   2          HB2       ARG   2   5.344   0.848   1.147
   17   2HB   ARG   2          HB3       ARG   2   5.444   2.147   2.351
   18   1HG   ARG   2          HG2       ARG   2   5.376   0.432   4.178
   19   2HG   ARG   2          HG3       ARG   2   5.434  -0.841   2.942
   20   1HD   ARG   2          HD2       ARG   2   7.589   0.113   2.100
   21   2HD   ARG   2          HD3       ARG   2   7.533   1.318   3.393
   22    HE   ARG   2           HE       ARG   2   8.135  -0.271   4.954
   23   1HH1  ARG   2          HH11      ARG   2   7.448  -1.946   1.879
   24   2HH1  ARG   2          HH12      ARG   2   9.001  -2.247   5.626
   25   1HH2  ARG   2          HH22      ARG   2   9.005  -3.628   4.553
   26   2HH2  ARG   2          HH21      ARG   2   8.128  -3.459   2.435
   27    H    TYR   3           HN       TYR   3   1.313   1.159   1.003
   28    HA   TYR   3           HA       TYR   3   1.201   3.818  -0.085
   29   1HB   TYR   3          HB2       TYR   3   1.501   1.360  -1.877
   30   2HB   TYR   3          HB3       TYR   3   1.067   2.970  -2.433
   31    HD1  TYR   3           HD1      TYR   3   2.739   4.898  -2.082
   32    HD2  TYR   3           HD2      TYR   3   3.811   0.742  -1.639
   33    HE1  TYR   3           HE1      TYR   3   5.135   5.504  -2.254
   34    HE2  TYR   3           HE2      TYR   3   6.210   1.338  -1.809
   35    HH   TYR   3           HH       TYR   3   7.307   4.739  -2.230
   36    H    TYR   4           HN       TYR   4  -0.797   3.794  -1.547
   37    HA   TYR   4           HA       TYR   4  -3.060   4.115  -0.817
   38   1HB   TYR   4          HB2       TYR   4  -2.626   3.334  -3.151
   39   2HB   TYR   4          HB3       TYR   4  -2.885   1.683  -2.645
   40    HD1  TYR   4           HD1      TYR   4  -4.535   5.068  -2.643
   41    HD2  TYR   4           HD2      TYR   4  -5.106   0.793  -2.748
   42    HE1  TYR   4           HE1      TYR   4  -6.961   5.406  -3.007
   43    HE2  TYR   4           HE2      TYR   4  -7.533   1.120  -3.101
   44    HH   TYR   4           HH       TYR   4  -9.243   2.644  -3.346
   45    H    ARG   5           H        ARG   5  -3.627   0.708  -1.145
   46    HA   ARG   5           HA       ARG   5  -4.207   0.421   1.769
   47   1HB   ARG   5          HB2       ARG   5  -6.037  -0.229  -0.560
   48   2HB   ARG   5          HB3       ARG   5  -6.198  -0.885   1.083
   49   1HG   ARG   5          HG2       ARG   5  -6.355   1.371   2.031
   50   2HG   ARG   5          HG3       ARG   5  -6.185   2.092   0.420
   51   1HD   ARG   5          HD2       ARG   5  -8.307   1.203  -0.301
   52   2HD   ARG   5          HD3       ARG   5  -8.434   0.186   1.145
   53    HE   ARG   5           HE       ARG   5  -9.253   1.935   2.339
   54   1HH1  ARG   5          HH11      ARG   5  -7.729   3.354  -0.563
   55   2HH1  ARG   5          HH12      ARG   5  -9.940   4.035   2.781
   56   1HH2  ARG   5          HH22      ARG   5  -9.533   5.350   1.702
   57   2HH2  ARG   5          HH21      ARG   5  -8.289   4.966  -0.182
   58    H    PHE   6           HN       PHE   6  -1.842  -0.325   0.706
   59    HA   PHE   6           HA       PHE   6  -1.772  -3.260   0.868
   60   1HB   PHE   6          HB2       PHE   6  -0.054  -1.500  -0.927
   61   2HB   PHE   6          HB3       PHE   6  -0.094  -3.262  -0.879
   62    HD1  PHE   6           HD1      PHE   6  -1.421  -0.314  -2.454
   63    HD2  PHE   6           HD2      PHE   6  -2.353  -4.422  -1.525
   64    HE1  PHE   6           HE1      PHE   6  -3.204  -0.302  -4.178
   65    HE2  PHE   6           HE2      PHE   6  -4.140  -4.400  -3.247
   66    HZ   PHE   6           HZ       PHE   6  -4.572  -2.340  -4.570
  Start of MODEL    7
    1    H    ARG   1           H        ARG   1   1.056  -3.006   0.715
    2    HA   ARG   1           HA       ARG   1   1.812  -2.922   3.421
    3   1HB   ARG   1          HB2       ARG   1   3.498  -2.801   0.889
    4   2HB   ARG   1          HB3       ARG   1   4.151  -2.983   2.517
    5   1HG   ARG   1          HG2       ARG   1   2.935  -5.120   2.793
    6   2HG   ARG   1          HG3       ARG   1   2.282  -4.957   1.143
    7   1HD   ARG   1          HD2       ARG   1   4.590  -4.875   0.240
    8   2HD   ARG   1          HD3       ARG   1   5.245  -5.040   1.879
    9    HE   ARG   1           HE       ARG   1   3.563  -7.225   1.549
   10   1HH1  ARG   1          HH11      ARG   1   6.461  -5.977  -0.113
   11   2HH1  ARG   1          HH12      ARG   1   4.305  -9.278   0.893
   12   1HH2  ARG   1          HH21      ARG   1   6.999  -7.569  -0.601
   13   2HH2  ARG   1          HH22      ARG   1   5.782  -9.431  -0.032
   14    H    ARG   2           H        ARG   2   3.172  -0.729   0.915
   15    HA   ARG   2           HA       ARG   2   3.717   1.306   3.020
   16   1HB   ARG   2          HB2       ARG   2   5.209   0.696   0.447
   17   2HB   ARG   2          HB3       ARG   2   5.723   1.795   1.738
   18   1HG   ARG   2          HG2       ARG   2   5.887  -0.156   3.303
   19   2HG   ARG   2          HG3       ARG   2   5.435  -1.225   1.964
   20   1HD   ARG   2          HD2       ARG   2   7.437  -0.348   0.683
   21   2HD   ARG   2          HD3       ARG   2   7.947   0.449   2.178
   22    HE   ARG   2           HE       ARG   2   8.518  -1.602   3.100
   23   1HH1  ARG   2          HH11      ARG   2   6.762  -2.203   0.048
   24   2HH1  ARG   2          HH12      ARG   2   8.970  -3.825   3.056
   25   1HH2  ARG   2          HH22      ARG   2   8.381  -4.824   1.747
   26   2HH2  ARG   2          HH21      ARG   2   7.137  -3.913   0.053
   27    H    TYR   3           HN       TYR   3   1.320   1.152   1.041
   28    HA   TYR   3           HA       TYR   3   1.218   3.830   0.005
   29   1HB   TYR   3          HB2       TYR   3   1.389   1.408  -1.857
   30   2HB   TYR   3          HB3       TYR   3   0.844   3.000  -2.359
   31    HD1  TYR   3           HD1      TYR   3   2.450   5.011  -2.024
   32    HD2  TYR   3           HD2      TYR   3   3.719   0.888  -2.008
   33    HE1  TYR   3           HE1      TYR   3   4.771   5.730  -2.509
   34    HE2  TYR   3           HE2      TYR   3   6.042   1.596  -2.494
   35    HH   TYR   3           HH       TYR   3   7.463   3.371  -2.873
   36    H    TYR   4           HN       TYR   4  -0.823   3.849  -1.401
   37    HA   TYR   4           HA       TYR   4  -3.091   4.163  -0.654
   38   1HB   TYR   4          HB2       TYR   4  -2.621   3.499  -3.011
   39   2HB   TYR   4          HB3       TYR   4  -2.811   1.817  -2.586
   40    HD1  TYR   4           HD1      TYR   4  -4.670   5.093  -2.296
   41    HD2  TYR   4           HD2      TYR   4  -4.936   0.841  -2.976
   42    HE1  TYR   4           HE1      TYR   4  -7.101   5.315  -2.706
   43    HE2  TYR   4           HE2      TYR   4  -7.364   1.054  -3.394
   44    HH   TYR   4           HH       TYR   4  -9.060   4.221  -3.222
   45    H    ARG   5           H        ARG   5  -3.568   0.745  -1.119
   46    HA   ARG   5           HA       ARG   5  -4.385   0.418   1.732
   47   1HB   ARG   5          HB2       ARG   5  -5.935  -0.420  -0.745
   48   2HB   ARG   5          HB3       ARG   5  -6.274  -0.870   0.937
   49   1HG   ARG   5          HG2       ARG   5  -6.576   1.541   1.524
   50   2HG   ARG   5          HG3       ARG   5  -6.270   1.979  -0.159
   51   1HD   ARG   5          HD2       ARG   5  -8.619   2.026   0.141
   52   2HD   ARG   5          HD3       ARG   5  -8.260   0.608  -0.843
   53    HE   ARG   5           HE       ARG   5  -9.063   0.676   2.034
   54   1HH1  ARG   5          HH11      ARG   5  -8.558  -1.310  -0.892
   55   2HH1  ARG   5          HH12      ARG   5 -10.059  -1.152   2.885
   56   1HH2  ARG   5          HH21      ARG   5  -9.342  -2.708  -0.191
   57   2HH2  ARG   5          HH22      ARG   5 -10.188  -2.618   1.941
   58    H    PHE   6           HN       PHE   6  -1.902  -0.263   0.866
   59    HA   PHE   6           HA       PHE   6  -1.783  -3.197   0.933
   60   1HB   PHE   6          HB2       PHE   6  -0.107  -1.393  -0.859
   61   2HB   PHE   6          HB3       PHE   6  -0.097  -3.153  -0.815
   62    HD1  PHE   6           HD1      PHE   6  -1.445  -0.272  -2.451
   63    HD2  PHE   6           HD2      PHE   6  -2.352  -4.366  -1.432
   64    HE1  PHE   6           HE1      PHE   6  -3.171  -0.337  -4.229
   65    HE2  PHE   6           HE2      PHE   6  -4.087  -4.416  -3.206
   66    HZ   PHE   6           HZ       PHE   6  -4.500  -2.403  -4.603
  Start of MODEL    8
    1    H    ARG   1           H        ARG   1   0.960  -3.007   0.812
    2    HA   ARG   1           HA       ARG   1   1.798  -2.947   3.483
    3   1HB   ARG   1          HB2       ARG   1   3.329  -2.932   0.852
    4   2HB   ARG   1          HB3       ARG   1   4.110  -3.090   2.424
    5   1HG   ARG   1          HG2       ARG   1   2.792  -5.148   2.889
    6   2HG   ARG   1          HG3       ARG   1   1.952  -4.966   1.335
    7   1HD   ARG   1          HD2       ARG   1   4.139  -5.154   0.152
    8   2HD   ARG   1          HD3       ARG   1   4.938  -5.432   1.714
    9    HE   ARG   1           HE       ARG   1   2.848  -7.294   1.532
   10   1HH1  ARG   1          HH11      ARG   1   5.866  -6.621  -0.244
   11   2HH1  ARG   1          HH12      ARG   1   3.138  -9.436   0.847
   12   1HH2  ARG   1          HH22      ARG   1   4.518  -9.873  -0.134
   13   2HH2  ARG   1          HH21      ARG   1   6.059  -8.284  -0.751
   14    H    ARG   2           H        ARG   2   3.090  -0.774   0.931
   15    HA   ARG   2           HA       ARG   2   3.749   1.281   2.992
   16   1HB   ARG   2          HB2       ARG   2   5.471  -0.320   1.817
   17   2HB   ARG   2          HB3       ARG   2   5.243   0.739   0.428
   18   1HG   ARG   2          HG2       ARG   2   5.981   2.689   1.960
   19   2HG   ARG   2          HG3       ARG   2   6.310   1.473   3.198
   20   1HD   ARG   2          HD2       ARG   2   8.392   1.849   2.179
   21   2HD   ARG   2          HD3       ARG   2   7.837   0.327   1.486
   22    HE   ARG   2           HE       ARG   2   7.574   1.344  -0.597
   23   1HH1  ARG   2          HH22      ARG   2   8.663   5.070   0.610
   24   2HH1  ARG   2          HH21      ARG   2   8.470   4.570  -1.614
   25   1HH2  ARG   2          HH11      ARG   2   7.999   2.965  -2.130
   26   2HH2  ARG   2          HH12      ARG   2   8.344   3.852   1.824
   27    H    TYR   3           HN       TYR   3   1.288   1.147   1.174
   28    HA   TYR   3           HA       TYR   3   1.352   3.631  -0.297
   29   1HB   TYR   3          HB2       TYR   3   0.871   1.026  -1.804
   30   2HB   TYR   3          HB3       TYR   3   0.943   2.644  -2.476
   31    HD1  TYR   3           HD1      TYR   3   3.222   3.875  -2.470
   32    HD2  TYR   3           HD2      TYR   3   2.789  -0.353  -1.728
   33    HE1  TYR   3           HE1      TYR   3   5.611   3.534  -3.036
   34    HE2  TYR   3           HE2      TYR   3   5.169  -0.705  -2.302
   35    HH   TYR   3           HH       TYR   3   7.136   0.272  -2.975
   36    H    TYR   4           HN       TYR   4  -0.748   3.624  -1.617
   37    HA   TYR   4           HA       TYR   4  -3.011   4.109  -0.874
   38   1HB   TYR   4          HB2       TYR   4  -2.627   3.344  -3.183
   39   2HB   TYR   4          HB3       TYR   4  -2.858   1.686  -2.688
   40    HD1  TYR   4           HD1      TYR   4  -4.975   0.811  -3.243
   41    HD2  TYR   4           HD2      TYR   4  -4.672   4.977  -2.157
   42    HE1  TYR   4           HE1      TYR   4  -7.419   1.059  -3.522
   43    HE2  TYR   4           HE2      TYR   4  -7.118   5.224  -2.404
   44    HH   TYR   4           HH       TYR   4  -9.229   2.475  -3.365
   45    H    ARG   5           H        ARG   5  -3.567   0.661  -1.136
   46    HA   ARG   5           HA       ARG   5  -4.484   0.486   1.695
   47   1HB   ARG   5          HB2       ARG   5  -5.900  -0.430  -0.834
   48   2HB   ARG   5          HB3       ARG   5  -6.300  -0.940   0.815
   49   1HG   ARG   5          HG2       ARG   5  -6.806   1.377   1.469
   50   2HG   ARG   5          HG3       ARG   5  -6.346   1.955  -0.138
   51   1HD   ARG   5          HD2       ARG   5  -8.759   1.825  -0.008
   52   2HD   ARG   5          HD3       ARG   5  -8.160   0.615  -1.153
   53    HE   ARG   5           HE       ARG   5  -8.505  -0.413   1.547
   54   1HH1  ARG   5          HH11      ARG   5 -10.213   0.203  -1.523
   55   2HH1  ARG   5          HH12      ARG   5 -10.098  -1.988   1.902
   56   1HH2  ARG   5          HH22      ARG   5 -11.361  -2.256   0.722
   57   2HH2  ARG   5          HH21      ARG   5 -11.427  -1.019  -1.213
   58    H    PHE   6           HN       PHE   6  -1.958  -0.207   0.983
   59    HA   PHE   6           HA       PHE   6  -1.776  -3.134   0.976
   60   1HB   PHE   6          HB2       PHE   6  -0.111  -1.242  -0.733
   61   2HB   PHE   6          HB3       PHE   6  -0.082  -3.002  -0.757
   62    HD1  PHE   6           HD1      PHE   6  -1.271  -0.151  -2.446
   63    HD2  PHE   6           HD2      PHE   6  -2.441  -4.155  -1.351
   64    HE1  PHE   6           HE1      PHE   6  -2.924  -0.177  -4.293
   65    HE2  PHE   6           HE2      PHE   6  -4.109  -4.164  -3.188
   66    HZ   PHE   6           HZ       PHE   6  -4.355  -2.175  -4.658
  Start of MODEL    9
    1    H    ARG   1           H        ARG   1   1.143  -2.866   0.415
    2    HA   ARG   1           HA       ARG   1   2.060  -3.188   3.023
    3   1HB   ARG   1          HB2       ARG   1   3.555  -2.396   0.488
    4   2HB   ARG   1          HB3       ARG   1   4.334  -2.889   1.993
    5   1HG   ARG   1          HG2       ARG   1   3.243  -5.112   1.846
    6   2HG   ARG   1          HG3       ARG   1   2.433  -4.615   0.341
    7   1HD   ARG   1          HD2       ARG   1   4.661  -4.206  -0.700
    8   2HD   ARG   1          HD3       ARG   1   5.447  -4.790   0.781
    9    HE   ARG   1           HE       ARG   1   3.691  -6.813   0.012
   10   1HH1  ARG   1          HH11      ARG   1   6.513  -5.205  -1.462
   11   2HH1  ARG   1          HH12      ARG   1   4.300  -8.613  -1.233
   12   1HH2  ARG   1          HH22      ARG   1   5.703  -8.535  -2.275
   13   2HH2  ARG   1          HH21      ARG   1   6.953  -6.613  -2.404
   14    H    ARG   2           H        ARG   2   3.253  -0.488   1.010
   15    HA   ARG   2           HA       ARG   2   3.156   1.387   3.341
   16   1HB   ARG   2          HB2       ARG   2   5.373   0.888   1.328
   17   2HB   ARG   2          HB3       ARG   2   5.385   2.136   2.591
   18   1HG   ARG   2          HG2       ARG   2   5.306   0.381   4.344
   19   2HG   ARG   2          HG3       ARG   2   5.349  -0.872   3.087
   20   1HD   ARG   2          HD2       ARG   2   7.537   0.025   2.288
   21   2HD   ARG   2          HD3       ARG   2   7.504   1.213   3.599
   22    HE   ARG   2           HE       ARG   2   8.071  -0.410   5.129
   23   1HH1  ARG   2          HH22      ARG   2   7.854  -3.598   2.620
   24   2HH1  ARG   2          HH21      ARG   2   8.754  -3.810   4.719
   25   1HH2  ARG   2          HH11      ARG   2   8.842  -2.431   5.791
   26   2HH2  ARG   2          HH12      ARG   2   7.246  -2.053   2.068
   27    H    TYR   3           HN       TYR   3   1.257   1.244   1.242
   28    HA   TYR   3           HA       TYR   3   1.275   3.774  -0.165
   29   1HB   TYR   3          HB2       TYR   3   1.134   1.156  -1.725
   30   2HB   TYR   3          HB3       TYR   3   1.150   2.786  -2.379
   31    HD1  TYR   3           HD1      TYR   3   3.155  -0.051  -1.309
   32    HD2  TYR   3           HD2      TYR   3   3.310   4.165  -2.214
   33    HE1  TYR   3           HE1      TYR   3   5.621  -0.186  -1.477
   34    HE2  TYR   3           HE2      TYR   3   5.780   4.040  -2.384
   35    HH   TYR   3           HH       TYR   3   7.644   2.694  -2.219
   36    H    TYR   4           HN       TYR   4  -0.773   3.700  -1.563
   37    HA   TYR   4           HA       TYR   4  -3.069   4.113  -0.912
   38   1HB   TYR   4          HB2       TYR   4  -2.558   3.187  -3.165
   39   2HB   TYR   4          HB3       TYR   4  -2.812   1.569  -2.560
   40    HD1  TYR   4           HD1      TYR   4  -4.505   4.922  -2.815
   41    HD2  TYR   4           HD2      TYR   4  -5.017   0.642  -2.654
   42    HE1  TYR   4           HE1      TYR   4  -6.932   5.201  -3.226
   43    HE2  TYR   4           HE2      TYR   4  -7.443   0.910  -3.053
   44    HH   TYR   4           HH       TYR   4  -8.961   4.145  -3.472
   45    H    ARG   5           H        ARG   5  -3.598   0.686  -1.033
   46    HA   ARG   5           HA       ARG   5  -4.216   0.517   1.882
   47   1HB   ARG   5          HB2       ARG   5  -6.046  -0.215  -0.426
   48   2HB   ARG   5          HB3       ARG   5  -6.214  -0.788   1.247
   49   1HG   ARG   5          HG2       ARG   5  -6.350   1.518   2.079
   50   2HG   ARG   5          HG3       ARG   5  -6.178   2.147   0.432
   51   1HD   ARG   5          HD2       ARG   5  -8.306   1.228  -0.236
   52   2HD   ARG   5          HD3       ARG   5  -8.447   0.323   1.281
   53    HE   ARG   5           HE       ARG   5  -9.260   2.166   2.326
   54   1HH1  ARG   5          HH11      ARG   5  -7.631   3.358  -0.622
   55   2HH1  ARG   5          HH12      ARG   5  -9.868   4.313   2.638
   56   1HH2  ARG   5          HH22      ARG   5  -9.392   5.548   1.494
   57   2HH2  ARG   5          HH21      ARG   5  -8.133   5.011  -0.341
   58    H    PHE   6           HN       PHE   6  -1.855  -0.281   0.892
   59    HA   PHE   6           HA       PHE   6  -1.802  -3.227   0.835
   60   1HB   PHE   6          HB2       PHE   6  -0.142  -1.376  -0.920
   61   2HB   PHE   6          HB3       PHE   6  -0.181  -3.136  -0.968
   62    HD1  PHE   6           HD1      PHE   6  -2.725  -4.115  -1.341
   63    HD2  PHE   6           HD2      PHE   6  -1.232  -0.291  -2.668
   64    HE1  PHE   6           HE1      PHE   6  -4.491  -4.021  -3.079
   65    HE2  PHE   6           HE2      PHE   6  -2.992  -0.213  -4.412
   66    HZ   PHE   6           HZ       PHE   6  -4.630  -2.071  -4.614
  Start of MODEL   10
    1    H    ARG   1           H        ARG   1   1.195  -2.764   0.202
    2    HA   ARG   1           HA       ARG   1   2.253  -3.269   2.693
    3   1HB   ARG   1          HB2       ARG   1   3.603  -2.128   0.211
    4   2HB   ARG   1          HB3       ARG   1   4.460  -2.801   1.600
    5   1HG   ARG   1          HG2       ARG   1   3.418  -5.008   1.198
    6   2HG   ARG   1          HG3       ARG   1   2.495  -4.337  -0.165
    7   1HD   ARG   1          HD2       ARG   1   4.636  -3.715  -1.282
    8   2HD   ARG   1          HD3       ARG   1   5.531  -4.500   0.034
    9    HE   ARG   1           HE       ARG   1   3.805  -6.456  -0.841
   10   1HH1  ARG   1          HH11      ARG   1   6.261  -4.457  -2.487
   11   2HH1  ARG   1          HH12      ARG   1   4.260  -8.000  -2.442
   12   1HH2  ARG   1          HH22      ARG   1   5.456  -7.671  -3.675
   13   2HH2  ARG   1          HH21      ARG   1   6.585  -5.674  -3.702
   14    H    ARG   2           H        ARG   2   3.297  -0.340   0.964
   15    HA   ARG   2           HA       ARG   2   3.094   1.318   3.454
   16   1HB   ARG   2          HB2       ARG   2   5.376   1.085   1.471
   17   2HB   ARG   2          HB3       ARG   2   5.301   2.242   2.815
   18   1HG   ARG   2          HG2       ARG   2   5.212   0.343   4.431
   19   2HG   ARG   2          HG3       ARG   2   5.452  -0.792   3.093
   20   1HD   ARG   2          HD2       ARG   2   7.388   1.429   3.881
   21   2HD   ARG   2          HD3       ARG   2   7.540  -0.270   4.330
   22    HE   ARG   2           HE       ARG   2   8.048  -0.878   2.124
   23   1HH1  ARG   2          HH22      ARG   2   8.446   2.950   0.831
   24   2HH1  ARG   2          HH21      ARG   2   9.247   1.197  -0.408
   25   1HH2  ARG   2          HH11      ARG   2   9.071  -0.447   0.161
   26   2HH2  ARG   2          HH12      ARG   2   7.645   2.663   2.360
   27    H    TYR   3           HN       TYR   3   1.255   1.290   1.302
   28    HA   TYR   3           HA       TYR   3   1.159   3.924   0.133
   29   1HB   TYR   3          HB2       TYR   3   1.365   1.463  -1.667
   30   2HB   TYR   3          HB3       TYR   3   1.165   3.131  -2.185
   31    HD1  TYR   3           HD1      TYR   3   3.089   4.785  -1.830
   32    HD2  TYR   3           HD2      TYR   3   3.540   0.531  -1.269
   33    HE1  TYR   3           HE1      TYR   3   5.553   5.040  -1.905
   34    HE2  TYR   3           HE2      TYR   3   6.002   0.776  -1.339
   35    HH   TYR   3           HH       TYR   3   7.591   3.974  -1.770
   36    H    TYR   4           HN       TYR   4  -0.802   3.831  -1.388
   37    HA   TYR   4           HA       TYR   4  -3.129   4.077  -0.850
   38   1HB   TYR   4          HB2       TYR   4  -2.489   3.138  -3.086
   39   2HB   TYR   4          HB3       TYR   4  -2.785   1.532  -2.476
   40    HD1  TYR   4           HD1      TYR   4  -5.034   0.645  -2.529
   41    HD2  TYR   4           HD2      TYR   4  -4.388   4.889  -2.965
   42    HE1  TYR   4           HE1      TYR   4  -7.429   0.949  -3.058
   43    HE2  TYR   4           HE2      TYR   4  -6.787   5.203  -3.493
   44    HH   TYR   4           HH       TYR   4  -9.100   2.447  -3.577
   45    H    ARG   5           H        ARG   5  -3.643   0.662  -0.989
   46    HA   ARG   5           HA       ARG   5  -4.177   0.479   1.942
   47   1HB   ARG   5          HB2       ARG   5  -6.032  -0.401  -0.289
   48   2HB   ARG   5          HB3       ARG   5  -6.164  -0.813   1.433
   49   1HG   ARG   5          HG2       ARG   5  -6.254   1.643   1.977
   50   2HG   ARG   5          HG3       ARG   5  -6.322   1.996   0.246
   51   1HD   ARG   5          HD2       ARG   5  -8.357   0.344   1.802
   52   2HD   ARG   5          HD3       ARG   5  -8.536   2.039   1.352
   53    HE   ARG   5           HE       ARG   5  -8.748   1.477  -0.929
   54   1HH1  ARG   5          HH11      ARG   5  -8.574  -1.457   1.099
   55   2HH1  ARG   5          HH12      ARG   5  -9.640   0.122  -2.494
   56   1HH2  ARG   5          HH22      ARG   5  -9.866  -1.582  -2.171
   57   2HH2  ARG   5          HH21      ARG   5  -9.267  -2.474  -0.145
   58    H    PHE   6           HN       PHE   6  -1.829  -0.278   0.877
   59    HA   PHE   6           HA       PHE   6  -1.720  -3.223   0.807
   60   1HB   PHE   6          HB2       PHE   6  -0.209  -1.353  -1.050
   61   2HB   PHE   6          HB3       PHE   6  -0.209  -3.114  -1.082
   62    HD1  PHE   6           HD1      PHE   6  -1.403  -0.333  -2.765
   63    HD2  PHE   6           HD2      PHE   6  -2.768  -4.142  -1.274
   64    HE1  PHE   6           HE1      PHE   6  -3.279  -0.296  -4.384
   65    HE2  PHE   6           HE2      PHE   6  -4.647  -4.096  -2.892
   66    HZ   PHE   6           HZ       PHE   6  -4.911  -2.171  -4.443