*HEADER    ANTIMICROBIAL PROTEIN                   05-MAR-04   1SKL              
*TITLE    2 BOUND TO DPC MICELLES                                                
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: CYCLIC HEXAPEPTIDE RR(NAL)(NAL)RF;                         
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES;                                                     
*COMPND   5 OTHER_DETAILS: NAL = L-2-NAPHTYLALANINE                              
*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 1SKL    0                                                



################################################################
#                                                              #
#    AMBER6 restraint file                                     #
#    c-RNal (2.5 mM) bound to DPC micelles (50 mM)             #          
#    300 K, pH 6.3                                             #                
#    40 ms NOESY                                               #               
#--------------------------------------------------------------#
#    Christian Appelt                                          #
#    FMP Berlin, Germany                                       #
#    24/02/2004                                                #
#                                                              #
################################################################


######################### 103 distance restraints #####################


# atom 1:           ARG 1 HA
# atom 2:           ARG 1 HN

 &rst 
  iat= 4,  2, 
  r1=  1.61, r2=  2.11, r3=  3.51, r4=  4.01,
  rk2= 20, rk3= 20,
 &end 

# atom 1:           ARG 1 HA
# atom 2:           ARG 2 HN

 &rst 
  iat= 4,  26, 
  r1=  1.70, r2=  2.20, r3=  3.60, r4=  4.10,
  rk2= 20, rk3= 20,
 &end 

# atom 1:           ARG 1 HA
# atom 2:           PHE 6 HN

 &rst 
  iat= 4,  126, 
  r1=  4.94, r2=  5.44, r3=  6.84, r4=  7.34,
  rk2= 20, rk3= 20,
 &end 

# pseudoatom 1:     ARG 1 HB2
# atom 2:           ARG 1 HA

 &rst 
  iat= -1,  4, 
  igr1= 6, 7, 0,
  r1=  1.30, r2=  1.80, r3=  5.08, r4=  5.58,
  rk2= 20, rk3= 20,
 &end 

# pseudoatom 1:     ARG 1 HB2
# atom 2:           ARG 1 HE

 &rst 
  iat= -1,  15, 
  igr1= 6, 7, 0,
  r1=  2.63, r2=  3.13, r3=  6.35, r4=  6.85,
  rk2= 20, rk3= 20,
 &end 

# pseudoatom 1:     ARG 1 HB2
# atom 2:           ARG 1 HN

 &rst 
  iat= -1,  2, 
  igr1= 6, 7, 0,
  r1=  0.86, r2=  1.36, r3=  4.56, r4=  5.06,
  rk2= 20, rk3= 20,
 &end 

# pseudoatom 1:     ARG 1 HB2
# atom 2:           ARG 2 HN

 &rst 
  iat= -1,  26, 
  igr1= 6, 7, 0,
  r1=  0.63, r2=  1.13, r3=  4.69, r4=  5.19,
  rk2= 20, rk3= 20,
 &end 

# pseudoatom 1:     ARG 1 HD2
# atom 2:           ARG 1 HN

 &rst 
  iat= -1,  2, 
  igr1= 12, 13, 0,
  r1=  3.25, r2=  3.75, r3=  6.93, r4=  7.43,
  rk2= 20, rk3= 20,
 &end 

# pseudoatom 1:     ARG 1 HD2
# atom 2:           ARG 2 HN

 &rst 
  iat= -1,  26, 
  igr1= 12, 13, 0,
  r1=  2.68, r2=  3.18, r3=  6.36, r4=  6.86,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 1 HG2
# atom 2:           ARG 1 HN

 &rst 
  iat= -1,  2, 
  igr1= 9, 10, 0,
  r1=  0.87, r2=  1.37, r3=  4.55, r4=  5.05,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           ARG 2 HA
# atom 2:           ARG 2 HN

 &rst 
  iat= 28,  26, 
  r1=  1.60, r2=  2.10, r3=  3.50, r4=  4.00,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           ARG 2 HA
# atom 2:           NAL 3 HD1

 &rst 
  iat= 28,  58, 
  r1=  3.89, r2=  4.39, r3=  5.79, r4=  6.29,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           ARG 2 HA
# atom 2:           NAL 3 HD2

 &rst 
  iat= 28,  66, 
  r1=  3.53, r2=  4.03, r3=  5.43, r4=  5.93,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           ARG 2 HA
# atom 2:           NAL 3 HN

 &rst 
  iat= 28,  50, 
  r1=  2.01, r2=  2.51, r3=  3.91, r4=  4.41,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           ARG 2 HB2
# atom 2:           ARG 2 HN

 &rst 
  iat= 30,  26, 
  r1=  1.42, r2=  1.92, r3=  3.32, r4=  3.82,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           ARG 2 HB3
# atom 2:           ARG 2 HA

 &rst 
  iat= 31,  28, 
  r1=  1.55, r2=  2.05, r3=  4.05, r4=  4.55,
  rk2= 20, rk3= 20,
 &end 




# atom 1:           ARG 2 HB3
# atom 2:           ARG 2 HE

 &rst 
  iat= 31,  39, 
  r1=  2.68, r2=  3.18, r3=  4.58, r4=  5.08,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           ARG 2 HB3
# atom 2:           ARG 2 HN

 &rst 
  iat= 31,  26, 
  r1=  1.90, r2=  2.40, r3=  3.80, r4=  4.30,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           ARG 2 HB3
# atom 2:           NAL 3 HD1

 &rst 
  iat= 31,  58, 
  r1=  2.88, r2=  3.38, r3=  4.78, r4=  5.28,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           ARG 2 HB3
# atom 2:           NAL 3 HD2

 &rst 
  iat= 31,  66, 
  r1=  3.74, r2=  4.24, r3=  5.64, r4=  6.14,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           ARG 2 HB3
# atom 2:           NAL 3 HN

 &rst 
  iat= 31,  50, 
  r1=  2.55, r2=  3.05, r3=  4.45, r4=  4.95,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 2 HD2
# atom 2:           ARG 2 HE

 &rst 
  iat= -1,  39, 
  igr1= 36, 37, 0,
  r1=  1.00, r2=  1.50, r3=  4.76, r4=  5.26,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 2 HD2
# atom 2:           ARG 2 HN

 &rst 
  iat= -1,  26, 
  igr1= 36, 37, 0,
  r1=  1.41, r2=  1.91, r3=  6.97, r4=  7.47,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 2 HD2
# atom 2:           NAL 4 HZ2

 &rst 
  iat= -1,  100, 
  igr1= 36, 37, 0,
  r1=  4.12, r2=  4.62, r3=  7.80, r4=  8.30,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 2 HG2
# atom 2:           ARG 2 HE

 &rst 
  iat= -1,  39, 
  igr1= 33, 34, 0,
  r1=  1.54, r2=  2.04, r3=  5.22, r4=  5.72,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 2 HG2
# atom 2:           ARG 2 HN

 &rst 
  iat= -1,  26, 
  igr1= 33, 34, 0,
  r1=  1.13, r2=  1.63, r3=  4.83, r4=  5.33,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 2 HG2
# atom 2:           NAL 3 HD1

 &rst 
  iat= -1,  58, 
  igr1= 33, 34, 0,
  r1=  2.78, r2=  3.28, r3=  6.46, r4=  6.96,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 2 HG2
# atom 2:           NAL 3 HD2

 &rst 
  iat= -1,  66, 
  igr1= 33, 34, 0,
  r1=  2.89, r2=  3.39, r3=  6.57, r4=  7.07,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 2 HG2
# atom 2:           NAL 3 HN

 &rst 
  iat= -1,  50, 
  igr1= 33, 34, 0,
  r1=  3.18, r2=  3.68, r3=  6.86, r4=  7.36,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           NAL 3 HA
# atom 2:           NAL 3 HD2

 &rst 
  iat= 52,  66, 
  r1=  2.24, r2=  2.74, r3=  4.14, r4=  4.64,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           NAL 3 HA
# atom 2:           NAL 4 HN

 &rst 
  iat= 52,  76, 
  r1=  1.78, r2=  2.28, r3=  3.68, r4=  4.18,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           NAL 3 HN
# atom 2:           ARG 1 HN

 &rst 
  iat= 50,  2, 
  r1=  4.27, r2=  4.77, r3=  6.17, r4=  6.67,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           NAL 3 HN
# atom 2:           ARG 2 HN

 &rst 
  iat= 50,  26, 
  r1=  1.73, r2=  2.23, r3=  3.63, r4=  4.13,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           NAL 4 HA
# atom 2:           NAL 3 HD2

 &rst 
  iat= 78,  66, 
  r1=  3.75, r2=  4.25, r3=  5.65, r4=  6.15,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           NAL 4 HA
# atom 2:           NAL 4 HN

 &rst 
  iat= 78,  76, 
  r1=  1.69, r2=  2.19, r3=  3.59, r4=  4.09,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           NAL 4 HA
# pseudoatom 2:     PHE 6 HD1

 &rst 
  iat= 78,  -1, 
  igr2= 134, 142, 0,
  r1=  1.63, r2=  2.13, r3=  7.85, r4=  8.35,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           NAL 4 HA
# atom 2:           PHE 6 HN

 &rst 
  iat= 78,  126, 
  r1=  3.42, r2=  3.92, r3=  5.32, r4=  5.82,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     NAL 4 HB2
# pseudoatom 2:     PHE 6 HD1

 &rst 
  iat= -1,  -1, 
  igr1= 80, 81, 0,
  igr2= 134, 142, 0,
  r1=  0.00, r2=  0.00, r3=  7.04, r4=  7.54,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     NAL 4 HB2
# pseudoatom 2:     PHE 6 HE1

 &rst 
  iat= -1,  -1, 
  igr1= 80, 81, 0,
  igr2= 136, 140, 0,
  r1=  0.00, r2=  0.00, r3=  7.39, r4=  7.89,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     NAL 4 HB2
# atom 2:           PHE 6 HN

 &rst 
  iat= -1,  126, 
  igr1= 80, 81, 0,
  r1=  1.25, r2=  1.75, r3=  4.93, r4=  5.43,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           NAL 4 HD2
# atom 2:           NAL 4 HZ2

 &rst 
  iat= 92,  100, 
  r1=  1.39, r2=  1.89, r3=  3.31, r4=  3.81,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           NAL 4 HD2
# atom 2:           PHE 6 HN

 &rst 
  iat= 92,  126, 
  r1=  2.54, r2=  3.04, r3=  4.44, r4=  4.94,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           NAL 4 HH2
# atom 2:           NAL 4 HZ2

 &rst 
  iat= 99,  100, 
  r1=  1.22, r2=  1.72, r3=  3.15, r4=  3.65,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           ARG 5 HA
# atom 2:           NAL 4 HD1

 &rst 
  iat= 104,  84, 
  r1=  4.11, r2=  4.61, r3=  6.01, r4=  6.51,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           ARG 5 HA
# atom 2:           NAL 4 HD2

 &rst 
  iat= 104,  92, 
  r1=  3.54, r2=  4.04, r3=  5.44, r4=  5.94,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           ARG 5 HA
# atom 2:           PHE 6 HN

 &rst 
  iat= 104,  126, 
  r1=  1.88, r2=  2.38, r3=  3.78, r4=  4.28,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HB2
# atom 2:           NAL 4 HE1

 &rst 
  iat= -1,  86, 
  igr1= 106, 107, 0,
  r1=  1.95, r2=  2.45, r3=  6.36, r4=  6.86,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HB2
# atom 2:           NAL 4 HH1

 &rst 
  iat= -1,  97, 
  igr1= 106, 107, 0,
  r1=  2.28, r2=  2.78, r3=  5.96, r4=  6.46,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HB2
# atom 2:           NAL 4 HZ2

 &rst 
  iat= -1,  100, 
  igr1= 106, 107, 0,
  r1=  1.80, r2=  2.30, r3=  7.27, r4=  7.77,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HB2
# atom 2:           PHE 6 HN

 &rst 
  iat= -1,  126, 
  igr1= 106, 107, 0,
  r1=  1.05, r2=  1.55, r3=  4.97, r4=  5.47,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HB2
# atom 2:           NAL 4 HD1

 &rst 
  iat= -1,  84, 
  igr1= 106, 107, 0,
  r1=  3.30, r2=  3.80, r3=  6.98, r4=  7.48,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HB2
# atom 2:           NAL 4 HD2

 &rst 
  iat= -1,  92, 
  igr1= 106, 107, 0,
  r1=  2.49, r2=  2.99, r3=  6.17, r4=  6.67,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HB2
# atom 2:           NAL 4 HH2

 &rst 
  iat= -1,  99, 
  igr1= 106, 107, 0,
  r1=  3.91, r2=  4.41, r3=  7.59, r4=  8.09,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HB2
# atom 2:           ARG 5 HA

 &rst 
  iat= -1,  104, 
  igr1= 106, 107, 0,
  r1=  1.34, r2=  1.84, r3=  5.02, r4=  5.52,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HB2
# pseudoatom 2:     ARG 5 HD2

 &rst 
  iat= -1,  -1, 
  igr1= 106, 107, 0,
  igr2= 112, 113, 0,
  r1=  0.49, r2=  0.99, r3=  6.00, r4=  6.50,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HB2
# atom 2:           ARG 5 HE

 &rst 
  iat= -1,  115, 
  igr1= 106, 107, 0,
  r1=  1.70, r2=  2.20, r3=  5.38, r4=  5.88,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HB2
# pseudoatom 2:     ARG 5 HG2

 &rst 
  iat= -1,  -1, 
  igr1= 106, 107, 0,
  igr2= 109, 110, 0,
  r1=  0.83, r2=  1.33, r3=  6.35, r4=  6.85,
  rk2= 20, rk3= 20,
 &end 

# pseudoatom 1:     ARG 5 HB2
# atom 2:           ARG 5 HN

 &rst 
  iat= -1,  102, 
  igr1= 106, 107, 0,
  r1=  2.76, r2=  3.26, r3=  7.04, r4=  7.54,
  rk2= 20, rk3= 20,
 &end 



# pseudoatom 1:     ARG 5 HB2
# pseudoatom 2:     PHE 6 HD1

 &rst 
  iat= -1,  -1, 
  igr1= 106, 107, 0,
  igr2= 134, 142, 0,
  r1=  0.00, r2=  0.11, r3=  7.61, r4=  8.11,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HB2
# pseudoatom 2:     PHE 6 HE1

 &rst 
  iat= -1,  -1, 
  igr1= 106, 107, 0,
  igr2= 136, 140, 0,
  r1=  0.76, r2=  1.26, r3=  8.76, r4=  9.26,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HD2
# atom 2:           NAL 3 HN

 &rst 
  iat= -1,  50, 
  igr1= 112, 113, 0,
  r1=  3.92, r2=  4.42, r3=  7.60, r4=  8.10,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HD2
# atom 2:           NAL 4 HD1

 &rst 
  iat= -1,  84, 
  igr1= 112, 113, 0,
  r1=  3.61, r2=  4.11, r3=  7.29, r4=  7.79,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HD2
# atom 2:           NAL 4 HZ2

 &rst 
  iat= -1,  100, 
  igr1= 112, 113, 0,
  r1=  0.00, r2=  0.00, r3=  7.28, r4=  7.78,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HD2
# atom 2:           ARG 5 HE

 &rst 
  iat= -1,  115, 
  igr1= 112, 113, 0,
  r1=  1.18, r2=  1.68, r3=  4.91, r4=  5.41,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HD2
# atom 2:           PHE 6 HZ

 &rst 
  iat= -1,  138, 
  igr1= 112, 113, 0,
  r1=  3.24, r2=  3.74, r3=  7.10, r4=  7.60,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HD2
# atom 2:           NAL 4 HD2

 &rst 
  iat= -1,  92, 
  igr1= 112, 113, 0,
  r1=  3.35, r2=  3.85, r3=  7.03, r4=  7.53,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HD2
# atom 2:           NAL 4 HH1

 &rst 
  iat= -1,  97, 
  igr1= 112, 113, 0,
  r1=  3.76, r2=  4.26, r3=  7.44, r4=  7.94,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HD2
# atom 2:           NAL 4 HH2

 &rst 
  iat= -1,  99, 
  igr1= 112, 113, 0,
  r1=  0.00, r2=  0.00, r3=  6.07, r4=  6.57,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           ARG 5 HE
# atom 2:           NAL 4 HH1

 &rst 
  iat= 115,  97, 
  r1=  3.67, r2=  4.17, r3=  5.57, r4=  6.07,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HG2
# atom 2:           NAL 4 HD1

 &rst 
  iat= -1,  84, 
  igr1= 109, 110, 0,
  r1=  3.38, r2=  3.88, r3=  8.39, r4=  8.89,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HG2
# atom 2:           NAL 4 HD2

 &rst 
  iat= -1,  92, 
  igr1= 109, 110, 0,
  r1=  2.81, r2=  3.31, r3=  6.69, r4=  7.19,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HG2
# atom 2:           NAL 4 HE1

 &rst 
  iat= -1,  86, 
  igr1= 109, 110, 0,
  r1=  3.75, r2=  4.25, r3=  7.91, r4=  8.41,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HG2
# atom 2:           NAL 4 HH1

 &rst 
  iat= -1,  97, 
  igr1= 109, 110, 0,
  r1=  3.83, r2=  4.33, r3=  8.32, r4=  8.82,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HG2
# atom 2:           NAL 4 HH2

 &rst 
  iat= -1,  99, 
  igr1= 109, 110, 0,
  r1=  4.05, r2=  4.55, r3=  7.73, r4=  8.23,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HG2
# atom 2:           NAL 4 HZ2

 &rst 
  iat= -1,  100, 
  igr1= 109, 110, 0,
  r1=  3.83, r2=  4.33, r3=  8.44, r4=  8.94,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HG2
# atom 2:           ARG 5 HE

 &rst 
  iat= -1,  115, 
  igr1= 109, 110, 0,
  r1=  0.00, r2=  0.08, r3=  5.04, r4=  5.54,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HG2
# atom 2:           ARG 5 HN

 &rst 
  iat= -1,  102, 
  igr1= 109, 110, 0,
  r1=  3.35, r2=  3.85, r3=  7.03, r4=  7.53,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HG2
# pseudoatom 2:     PHE 6 HD1

 &rst 
  iat= -1,  -1, 
  igr1= 109, 110, 0,
  igr2= 134, 142, 0,
  r1=  0.00, r2=  0.16, r3=  8.55, r4=  9.05,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HG2
# pseudoatom 2:     PHE 6 HE1

 &rst 
  iat= -1,  -1, 
  igr1= 109, 110, 0,
  igr2= 136, 140, 0,
  r1=  0.75, r2=  1.25, r3=  8.75, r4=  9.25,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HG2
# atom 2:           PHE 6 HN

 &rst 
  iat= -1,  126, 
  igr1= 109, 110, 0,
  r1=  2.57, r2=  3.07, r3=  6.90, r4=  7.40,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HG2
# atom 2:           ARG 5 HA

 &rst 
  iat= -1,  104, 
  igr1= 109, 110, 0,
  r1=  1.90, r2=  2.40, r3=  5.58, r4=  6.08,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HG2
# pseudoatom 2:     ARG 5 HD2

 &rst 
  iat= -1,  -1, 
  igr1= 109, 110, 0,
  igr2= 112, 113, 0,
  r1=  0.00, r2=  0.00, r3=  5.81, r4=  6.31,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     ARG 5 HG2
# atom 2:           PHE 6 HZ

 &rst 
  iat= -1,  138, 
  igr1= 109, 110, 0,
  r1=  4.00, r2=  4.50, r3=  7.68, r4=  8.18,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           PHE 6 HA
# atom 2:           ARG 1 HN

 &rst 
  iat= 128,  2, 
  r1=  1.62, r2=  2.12, r3=  3.52, r4=  4.02,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           PHE 6 HA
# atom 2:           PHE 6 HN

 &rst 
  iat= 128,  126, 
  r1=  1.77, r2=  2.27, r3=  3.67, r4=  4.17,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           PHE 6 HB2
# atom 2:           ARG 1 HN

 &rst 
  iat= 130,  2, 
  r1=  1.91, r2=  2.41, r3=  3.81, r4=  4.31,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           PHE 6 HB2
# atom 2:           NAL 3 HN

 &rst 
  iat= 130,  50, 
  r1=  2.32, r2=  2.82, r3=  4.22, r4=  4.72,
  rk2= 20, rk3= 20,
 &end 


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

 &rst 
  iat= 130,  131, 
  r1=  0.92, r2=  1.42, r3=  2.90, r4=  3.40,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           PHE 6 HB2
# pseudoatom 2:     PHE 6 HD1

 &rst 
  iat= 130,  -1, 
  igr2= 134, 142, 0,
  r1=  0.00, r2=  0.00, r3=  5.57, r4=  6.07,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           PHE 6 HB2
# pseudoatom 2:     PHE 6 HE1

 &rst 
  iat= 130,  -1, 
  igr2= 136, 140, 0,
  r1=  0.48, r2=  0.98, r3=  6.70, r4=  7.20,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           PHE 6 HB2
# atom 2:           PHE 6 HN

 &rst 
  iat= 130,  126, 
  r1=  1.68, r2=  2.18, r3=  3.58, r4=  4.08,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           PHE 6 HB3
# atom 2:           ARG 1 HN

 &rst 
  iat= 131,  2, 
  r1=  1.57, r2=  2.07, r3=  3.47, r4=  3.97,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           PHE 6 HB3
# atom 2:           ARG 2 HN

 &rst 
  iat= 131,  26, 
  r1=  2.34, r2=  2.84, r3=  4.24, r4=  4.74,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           PHE 6 HB3
# atom 2:           NAL 3 HD2

 &rst 
  iat= 131,  66, 
  r1=  4.83, r2=  5.33, r3=  6.73, r4=  7.23,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           PHE 6 HB3
# atom 2:           NAL 3 HN

 &rst 
  iat= 131,  50, 
  r1=  4.65, r2=  5.15, r3=  6.55, r4=  7.05,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           PHE 6 HB3
# pseudoatom 2:     PHE 6 HD1

 &rst 
  iat= 131,  -1, 
  igr2= 134, 142, 0,
  r1=  0.00, r2=  0.00, r3=  5.65, r4=  6.15,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           PHE 6 HB3
# pseudoatom 2:     PHE 6 HE1

 &rst 
  iat= 131,  -1, 
  igr2= 136, 140, 0,
  r1=  0.63, r2=  1.13, r3=  6.85, r4=  7.35,
  rk2= 20, rk3= 20,
 &end 


# atom 1:           PHE 6 HB3
# atom 2:           PHE 6 HN

 &rst 
  iat= 131,  126, 
  r1=  2.09, r2=  2.59, r3=  3.99, r4=  4.49,
  rk2= 20, rk3= 20,
 &end 


# pseudoatom 1:     PHE 6 HD1
# atom 2:           ARG 1 HN

 &rst 
  iat= -1,  2, 
  igr1= 134, 142, 0,
  r1=  1.22, r2=  1.72, r3=  7.44, r4=  7.94,
  rk2= 20, rk3= 20,
 &end 

 
# pseudoatom 1:     PHE 6 HD1
# atom 2:           NAL 3 HD2

 &rst 
  iat= -1,  66, 
  igr1= 134, 142, 0,
  r1=  2.39, r2=  2.89, r3=  8.61, r4=  9.11,
  rk2= 20, rk3= 20,
 &end 

 
# pseudoatom 1:     PHE 6 HE1
# atom 2:           NAL 4 HZ2

 &rst 
  iat= -1,  100, 
  igr1= 136, 140, 0,
  r1=  1.16, r2=  1.66, r3=  7.38, r4=  7.88,
  rk2= 20, rk3= 20,
 &end 

 
# atom 1:           PHE 6 HN
# atom 2:           ARG 1 HN

 &rst 
  iat= 126,  2, 
  r1=  2.50, r2=  3.00, r3=  4.40, r4=  4.90,
  rk2= 20, rk3= 20,
 &end 

 
# atom 1:           PHE 6 HN
# atom 2:           ARG 2 HN

 &rst 
  iat= 126,  26, 
  r1=  3.51, r2=  4.01, r3=  5.41, r4=  5.91,
  rk2= 20, rk3= 20,
 &end 

#
#
##################  2 torsional restraints ##########################
#
#
#
#
#
# torsion r2    N,    CA,    CB,    CG,
#              25,     27,    29,     32,
# 

 &rst iat= 25, 27, 29, 32, 
  r1= -90, r2= -80, r3= -40, r4= -30,
  rk2= 20, rk3= 20,
 &end
#
#
# torsion f6    N,    CA,    CB,    CG,
#              125,   127,   129,   132,
# 

 &rst iat= 125, 127, 129, 132, 
  r1= -90, r2= -80, r3= -40, r4= -30,
  rk2= 20, rk3= 20,
 &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 = 1000., rk3=1000.,  &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=49,67,52,53, &end
#
#  chirality for residue 4 atoms:  CA CG HB2 HB3
 &rst iat=77,82,80,81, &end
#
#  chirality for residue 4 atoms:  N C HA CB
 &rst iat=75,93,78,79, &end


#
#  chirality for residue 5 atoms:  CA CG HB2 HB3
 &rst iat=103,108,106,107, &end
#
#  chirality for residue 5 atoms:  CB CD HG2 HG3
 &rst iat=105,111,109,110, &end
#
#  chirality for residue 5 atoms:  CG NE HD2 HD3
 &rst iat=108,114,112,113, &end
#
#  chirality for residue 5 atoms:  N C HA CB
 &rst iat=101,123,104,105, &end
#
#  chirality for residue 6 atoms:  CA CG HB2 HB3
 &rst iat=127,132,130,131, &end
#
#  chirality for residue 6 atoms:  N C HA CB
 &rst iat=125,143,128,129, &end
#
#  trans-omega constraint for residue 1
 &rst iat=3,1,143,127, 
   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=77,75,67,51, &end
#
#  trans-omega constraint for residue 5
 &rst iat=103,101,93,77, &end
#
#  trans-omega constraint for residue 6
 &rst iat=127,125,123,103, &end





  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H    ARG   1           H        ARG   1   1.978  -0.953  -3.496
    2    HA   ARG   1           HA       ARG   1   2.347   1.539  -4.852
    3   1HB   ARG   1          HB2       ARG   1   0.763  -0.951  -5.593
    4   2HB   ARG   1          HB3       ARG   1   1.147   0.387  -6.681
    5   1HG   ARG   1          HG2       ARG   1   3.579  -0.037  -6.354
    6   2HG   ARG   1          HG3       ARG   1   3.182  -1.441  -5.337
    7   1HD   ARG   1          HD2       ARG   1   1.945  -2.455  -7.243
    8   2HD   ARG   1          HD3       ARG   1   2.374  -1.059  -8.252
    9    HE   ARG   1           HE       ARG   1   4.725  -2.233  -7.105
   10   1HH1  ARG   1          HH11      ARG   1   2.342  -2.805  -9.695
   11   2HH1  ARG   1          HH12      ARG   1   6.138  -3.461  -8.388
   12   1HH2  ARG   1          HH21      ARG   1   3.461  -3.746 -10.655
   13   2HH2  ARG   1          HH22      ARG   1   5.597  -4.113  -9.918
   14    H    ARG   2           H        ARG   2  -0.368   0.365  -2.925
   15    HA   ARG   2           HA       ARG   2  -2.448   1.586  -4.465
   16   1HB   ARG   2          HB2       ARG   2  -2.564   0.554  -1.619
   17   2HB   ARG   2          HB3       ARG   2  -3.920   0.840  -2.739
   18   1HG   ARG   2          HG2       ARG   2  -3.120  -0.937  -4.222
   19   2HG   ARG   2          HG3       ARG   2  -1.740  -1.245  -3.147
   20   1HD   ARG   2          HD2       ARG   2  -3.280  -1.816  -1.298
   21   2HD   ARG   2          HD3       ARG   2  -4.667  -1.481  -2.343
   22    HE   ARG   2           HE       ARG   2  -4.394  -3.494  -3.412
   23   1HH1  ARG   2          HH21      ARG   2  -2.039  -6.033  -3.008
   24   2HH1  ARG   2          HH22      ARG   2  -0.859  -4.551  -1.720
   25   1HH2  ARG   2          HH11      ARG   2  -3.561  -5.565  -3.731
   26   2HH2  ARG   2          HH12      ARG   2  -1.467  -2.934  -1.445
   27    H1   NAL   3           HD2      NAL   3  -2.979   2.389   0.992
   28    H3   NAL   3           HD1      NAL   3  -5.828   3.931  -1.844
   29    H4   NAL   3           HE1      NAL   3  -7.147   1.852  -1.645
   30    H5   NAL   3           HH1      NAL   3  -7.448  -0.403  -0.697
   31    H6   NAL   3           HT1      NAL   3  -6.662  -2.224   0.793
   32    H7   NAL   3           HH2      NAL   3  -4.560  -1.950   2.092
   33    H8   NAL   3           HZ2      NAL   3  -3.257   0.155   1.927
   34   1H9   NAL   3          HB2       NAL   3  -3.619   5.208   0.284
   35   2H9   NAL   3          HB3       NAL   3  -3.871   5.143  -1.439
   36    H10  NAL   3           HA       NAL   3  -1.605   5.257  -1.450
   37   1HN   NAL   3          HN        NAL   3  -1.245   2.427  -1.142
   38    H1   NAL   4           HD2      NAL   4  -1.198   0.395   3.783
   39    H3   NAL   4           HD1      NAL   4  -0.108   4.092   5.688
   40    H4   NAL   4           HE1      NAL   4   0.435   2.858   7.768
   41    H5   NAL   4           HH1      NAL   4   0.526   0.755   9.039
   42    H6   NAL   4           HT1      NAL   4   0.087  -1.689   9.160
   43    H7   NAL   4           HH2      NAL   4  -0.849  -2.899   7.205
   44    H8   NAL   4           HZ2      NAL   4  -1.340  -1.687   5.084
   45   1H9   NAL   4          HB2       NAL   4  -1.480   4.043   3.568
   46   2H9   NAL   4          HB3       NAL   4  -1.941   2.492   2.891
   47    H10  NAL   4           HA       NAL   4   0.623   4.041   2.526
   48   1HN   NAL   4          HN        NAL   4  -0.665   2.505   0.384
   49    H    ARG   5           H        ARG   5   2.438   2.951   2.887
   50    HA   ARG   5           HA       ARG   5   4.055   1.717   2.171
   51   1HB   ARG   5          HB2       ARG   5   4.622  -0.014   3.755
   52   2HB   ARG   5          HB3       ARG   5   3.896   1.398   4.487
   53   1HG   ARG   5          HG2       ARG   5   3.257  -0.600   5.572
   54   2HG   ARG   5          HG3       ARG   5   1.859   0.254   4.915
   55   1HD   ARG   5          HD2       ARG   5   1.593  -1.368   3.153
   56   2HD   ARG   5          HD3       ARG   5   3.192  -2.058   3.457
   57    HE   ARG   5           HE       ARG   5   0.831  -2.302   5.270
   58   1HH1  ARG   5          HH22      ARG   5   3.725  -5.133   5.013
   59   2HH1  ARG   5          HH21      ARG   5   1.897  -5.419   6.382
   60   1HH2  ARG   5          HH11      ARG   5   0.665  -4.180   6.477
   61   2HH2  ARG   5          HH12      ARG   5   3.890  -3.677   4.058
   62    H    PHE   6           HN       PHE   6   1.730   1.040   0.411
   63    HA   PHE   6           HA       PHE   6   3.168  -1.029  -1.181
   64   1HB   PHE   6          HB2       PHE   6   0.154  -0.718  -1.176
   65   2HB   PHE   6          HB3       PHE   6   1.117  -2.022  -1.859
   66    HD1  PHE   6           HD1      PHE   6   2.582  -3.369  -0.005
   67    HD2  PHE   6           HD2      PHE   6  -1.130  -1.275   0.669
   68    HE1  PHE   6           HE1      PHE   6   2.066  -4.874   1.899
   69    HE2  PHE   6           HE2      PHE   6  -1.632  -2.772   2.572
   70    HZ   PHE   6           HZ       PHE   6  -0.042  -4.586   3.184
  Start of MODEL    2
    1    H    ARG   1           H        ARG   1   1.967  -1.107  -3.577
    2    HA   ARG   1           HA       ARG   1   2.340   1.694  -4.419
    3   1HB   ARG   1          HB2       ARG   1   1.840  -0.847  -6.024
    4   2HB   ARG   1          HB3       ARG   1   2.203   0.740  -6.702
    5   1HG   ARG   1          HG2       ARG   1   4.068  -0.934  -4.962
    6   2HG   ARG   1          HG3       ARG   1   4.174  -0.735  -6.705
    7   1HD   ARG   1          HD2       ARG   1   4.508   1.519  -4.673
    8   2HD   ARG   1          HD3       ARG   1   5.816   0.637  -5.451
    9    HE   ARG   1           HE       ARG   1   5.122   1.494  -7.612
   10   1HH1  ARG   1          HH11      ARG   1   3.800   3.287  -4.817
   11   2HH1  ARG   1          HH12      ARG   1   4.778   3.389  -8.761
   12   1HH2  ARG   1          HH22      ARG   1   4.097   4.796  -7.977
   13   2HH2  ARG   1          HH21      ARG   1   3.545   4.738  -5.759
   14    H    ARG   2           H        ARG   2   0.222   1.612  -2.734
   15    HA   ARG   2           HA       ARG   2  -2.218   1.725  -4.431
   16   1HB   ARG   2          HB2       ARG   2  -2.099   0.533  -1.655
   17   2HB   ARG   2          HB3       ARG   2  -3.476   0.606  -2.777
   18   1HG   ARG   2          HG2       ARG   2  -2.550  -1.003  -4.241
   19   2HG   ARG   2          HG3       ARG   2  -1.031  -1.072  -3.322
   20   1HD   ARG   2          HD2       ARG   2  -2.242  -1.818  -1.307
   21   2HD   ARG   2          HD3       ARG   2  -3.783  -1.703  -2.153
   22    HE   ARG   2           HE       ARG   2  -1.667  -3.716  -2.491
   23   1HH1  ARG   2          HH11      ARG   2  -4.799  -2.515  -3.692
   24   2HH1  ARG   2          HH12      ARG   2  -2.217  -5.651  -3.548
   25   1HH2  ARG   2          HH21      ARG   2  -5.177  -4.012  -4.514
   26   2HH2  ARG   2          HH22      ARG   2  -3.720  -5.778  -4.432
   27    H1   NAL   3           HD2      NAL   3  -3.159   2.081   1.040
   28    H3   NAL   3           HD1      NAL   3  -5.761   3.451  -2.107
   29    H4   NAL   3           HE1      NAL   3  -6.816   1.223  -2.213
   30    H5   NAL   3           HH1      NAL   3  -6.949  -1.109  -1.443
   31    H6   NAL   3           HT1      NAL   3  -6.132  -2.930   0.029
   32    H7   NAL   3           HH2      NAL   3  -4.298  -2.497   1.649
   33    H8   NAL   3           HZ2      NAL   3  -3.281  -0.239   1.806
   34   1H9   NAL   3          HB2       NAL   3  -4.017   4.822   0.386
   35   2H9   NAL   3          HB3       NAL   3  -4.089   4.868  -1.349
   36    H10  NAL   3           HA       NAL   3  -1.862   5.221  -1.139
   37   1HN   NAL   3          HN        NAL   3  -1.195   2.437  -1.006
   38    H1   NAL   4           HD2      NAL   4  -0.749  -0.285   4.089
   39    H3   NAL   4           HD1      NAL   4  -0.239   3.785   5.418
   40    H4   NAL   4           HE1      NAL   4   0.564   2.976   7.610
   41    H5   NAL   4           HH1      NAL   4   1.071   1.122   9.137
   42    H6   NAL   4           HT1      NAL   4   1.121  -1.311   9.613
   43    H7   NAL   4           HH2      NAL   4   0.384  -2.935   7.887
   44    H8   NAL   4           HZ2      NAL   4  -0.374  -2.136   5.660
   45   1H9   NAL   4          HB2       NAL   4  -2.030   2.739   3.386
   46   2H9   NAL   4          HB3       NAL   4  -1.169   1.425   2.602
   47    H10  NAL   4           HA       NAL   4  -0.222   4.268   3.052
   48   1HN   NAL   4          HN        NAL   4  -0.330   2.713   0.499
   49    H    ARG   5           H        ARG   5   0.984   1.109   1.740
   50    HA   ARG   5           HA       ARG   5   3.703   2.131   1.938
   51   1HB   ARG   5          HB2       ARG   5   4.439   1.042   3.686
   52   2HB   ARG   5          HB3       ARG   5   2.783   0.709   4.137
   53   1HG   ARG   5          HG2       ARG   5   4.574  -1.146   2.502
   54   2HG   ARG   5          HG3       ARG   5   4.322  -1.254   4.228
   55   1HD   ARG   5          HD2       ARG   5   1.790  -1.240   2.675
   56   2HD   ARG   5          HD3       ARG   5   2.857  -2.592   2.295
   57    HE   ARG   5           HE       ARG   5   1.492  -2.028   4.844
   58   1HH1  ARG   5          HH11      ARG   5   3.900  -4.068   3.181
   59   2HH1  ARG   5          HH12      ARG   5   1.447  -3.676   6.396
   60   1HH2  ARG   5          HH22      ARG   5   2.452  -5.095   6.214
   61   2HH2  ARG   5          HH21      ARG   5   3.835  -5.315   4.405
   62    H    PHE   6           HN       PHE   6   1.329  -0.063   0.716
   63    HA   PHE   6           HA       PHE   6   2.986  -1.445  -1.214
   64   1HB   PHE   6          HB2       PHE   6   0.000  -0.885  -1.188
   65   2HB   PHE   6          HB3       PHE   6   0.826  -2.162  -2.080
   66    HD1  PHE   6           HD1      PHE   6  -0.891  -1.305   0.965
   67    HD2  PHE   6           HD2      PHE   6   2.018  -4.018  -0.707
   68    HE1  PHE   6           HE1      PHE   6  -1.288  -2.886   2.833
   69    HE2  PHE   6           HE2      PHE   6   1.615  -5.594   1.167
   70    HZ   PHE   6           HZ       PHE   6  -0.037  -5.032   2.936
  Start of MODEL    3
    1    H    ARG   1           H        ARG   1   1.835  -0.879  -3.443
    2    HA   ARG   1           HA       ARG   1   2.512   1.773  -4.391
    3   1HB   ARG   1          HB2       ARG   1   2.828  -0.185  -5.750
    4   2HB   ARG   1          HB3       ARG   1   1.134  -0.642  -5.642
    5   1HG   ARG   1          HG2       ARG   1   1.822   2.039  -6.866
    6   2HG   ARG   1          HG3       ARG   1   2.175   0.574  -7.781
    7   1HD   ARG   1          HD2       ARG   1  -0.134  -0.163  -7.683
    8   2HD   ARG   1          HD3       ARG   1  -0.593   1.198  -6.668
    9    HE   ARG   1           HE       ARG   1   0.130   1.252  -9.547
   10   1HH1  ARG   1          HH11      ARG   1  -1.039   3.114  -6.730
   11   2HH1  ARG   1          HH12      ARG   1  -0.639   2.978 -10.774
   12   1HH2  ARG   1          HH22      ARG   1  -1.393   4.352  -9.999
   13   2HH2  ARG   1          HH21      ARG   1  -1.625   4.425  -7.727
   14    H    ARG   2           H        ARG   2  -0.382   0.310  -3.092
   15    HA   ARG   2           HA       ARG   2  -2.377   1.600  -4.544
   16   1HB   ARG   2          HB2       ARG   2  -2.573   0.546  -1.714
   17   2HB   ARG   2          HB3       ARG   2  -3.879   0.743  -2.911
   18   1HG   ARG   2          HG2       ARG   2  -3.090  -1.033  -4.258
   19   2HG   ARG   2          HG3       ARG   2  -1.566  -1.179  -3.367
   20   1HD   ARG   2          HD2       ARG   2  -2.681  -1.945  -1.371
   21   2HD   ARG   2          HD3       ARG   2  -4.267  -1.622  -2.060
   22    HE   ARG   2           HE       ARG   2  -4.061  -3.463  -3.525
   23   1HH1  ARG   2          HH22      ARG   2  -0.759  -4.921  -1.675
   24   2HH1  ARG   2          HH21      ARG   2  -1.951  -6.207  -3.144
   25   1HH2  ARG   2          HH11      ARG   2  -3.370  -5.566  -3.938
   26   2HH2  ARG   2          HH12      ARG   2  -1.256  -3.281  -1.324
   27    H1   NAL   3           HD2      NAL   3  -3.421   2.343   0.862
   28    H3   NAL   3           HD1      NAL   3  -5.839   3.886  -2.351
   29    H4   NAL   3           HE1      NAL   3  -7.107   1.770  -2.425
   30    H5   NAL   3           HH1      NAL   3  -7.467  -0.526  -1.616
   31    H6   NAL   3           HT1      NAL   3  -6.842  -2.385  -0.096
   32    H7   NAL   3           HH2      NAL   3  -5.006  -2.088   1.549
   33    H8   NAL   3           HZ2      NAL   3  -3.791   0.075   1.684
   34   1H9   NAL   3          HB2       NAL   3  -3.976   5.152   0.109
   35   2H9   NAL   3          HB3       NAL   3  -4.011   5.127  -1.627
   36    H10  NAL   3           HA       NAL   3  -1.750   5.247  -1.340
   37   1HN   NAL   3          HN        NAL   3  -1.401   2.434  -1.166
   38    H1   NAL   4           HD2      NAL   4   0.187  -0.559   3.306
   39    H3   NAL   4           HD1      NAL   4  -1.043   3.201   4.999
   40    H4   NAL   4           HE1      NAL   4  -0.458   2.374   7.261
   41    H5   NAL   4           HH1      NAL   4   0.428   0.589   8.712
   42    H6   NAL   4           HT1      NAL   4   1.378  -1.685   8.976
   43    H7   NAL   4           HH2      NAL   4   1.708  -3.139   6.988
   44    H8   NAL   4           HZ2      NAL   4   1.085  -2.323   4.733
   45   1H9   NAL   4          HB2       NAL   4  -1.863   2.245   2.654
   46   2H9   NAL   4          HB3       NAL   4  -0.830   1.040   1.913
   47    H10  NAL   4           HA       NAL   4   0.059   3.847   2.717
   48   1HN   NAL   4          HN        NAL   4  -0.233   2.841  -0.054
   49    H    ARG   5           H        ARG   5   1.610   1.506   3.518
   50    HA   ARG   5           HA       ARG   5   4.120   1.766   2.226
   51   1HB   ARG   5          HB2       ARG   5   3.010  -0.413   4.062
   52   2HB   ARG   5          HB3       ARG   5   4.608  -0.527   3.377
   53   1HG   ARG   5          HG2       ARG   5   4.725   0.377   5.602
   54   2HG   ARG   5          HG3       ARG   5   5.339   1.526   4.414
   55   1HD   ARG   5          HD2       ARG   5   3.230   2.799   4.534
   56   2HD   ARG   5          HD3       ARG   5   2.578   1.632   5.699
   57    HE   ARG   5           HE       ARG   5   4.592   2.338   7.134
   58   1HH1  ARG   5          HH22      ARG   5   3.421   6.012   5.856
   59   2HH1  ARG   5          HH21      ARG   5   4.649   5.771   7.762
   60   1HH2  ARG   5          HH11      ARG   5   5.151   4.188   8.309
   61   2HH2  ARG   5          HH12      ARG   5   2.963   4.615   4.910
   62    H    PHE   6           HN       PHE   6   1.386   0.526   0.759
   63    HA   PHE   6           HA       PHE   6   2.841  -1.311  -1.063
   64   1HB   PHE   6          HB2       PHE   6  -0.073  -0.623  -1.317
   65   2HB   PHE   6          HB3       PHE   6   0.773  -2.113  -1.729
   66    HD1  PHE   6           HD1      PHE   6   1.876  -3.270   0.595
   67    HD2  PHE   6           HD2      PHE   6  -1.665  -0.820   0.323
   68    HE1  PHE   6           HE1      PHE   6   1.028  -4.235   2.721
   69    HE2  PHE   6           HE2      PHE   6  -2.514  -1.811   2.424
   70    HZ   PHE   6           HZ       PHE   6  -1.156  -3.465   3.664
  Start of MODEL    4
    1    H    ARG   1           H        ARG   1   2.044  -1.015  -3.561
    2    HA   ARG   1           HA       ARG   1   2.509   1.717  -4.347
    3   1HB   ARG   1          HB2       ARG   1   2.088   0.854  -6.633
    4   2HB   ARG   1          HB3       ARG   1   3.300  -0.041  -5.728
    5   1HG   ARG   1          HG2       ARG   1   1.667  -1.843  -5.259
    6   2HG   ARG   1          HG3       ARG   1   0.418  -0.962  -6.164
    7   1HD   ARG   1          HD2       ARG   1   1.630  -1.203  -8.228
    8   2HD   ARG   1          HD3       ARG   1   3.104  -1.702  -7.378
    9    HE   ARG   1           HE       ARG   1   0.816  -3.469  -6.964
   10   1HH1  ARG   1          HH21      ARG   1   2.345  -6.083  -8.712
   11   2HH1  ARG   1          HH22      ARG   1   3.815  -4.516  -9.497
   12   1HH2  ARG   1          HH11      ARG   1   1.059  -5.630  -7.617
   13   2HH2  ARG   1          HH12      ARG   1   3.669  -2.842  -9.011
   14    H    ARG   2           H        ARG   2  -0.180   0.661  -2.826
   15    HA   ARG   2           HA       ARG   2  -2.195   1.808  -4.617
   16   1HB   ARG   2          HB2       ARG   2  -2.561   0.548  -1.884
   17   2HB   ARG   2          HB3       ARG   2  -3.801   0.876  -3.109
   18   1HG   ARG   2          HG2       ARG   2  -2.781  -0.832  -4.589
   19   2HG   ARG   2          HG3       ARG   2  -1.534  -1.145  -3.358
   20   1HD   ARG   2          HD2       ARG   2  -3.425  -1.624  -1.718
   21   2HD   ARG   2          HD3       ARG   2  -4.529  -1.606  -3.106
   22    HE   ARG   2           HE       ARG   2  -2.437  -3.347  -3.771
   23   1HH1  ARG   2          HH21      ARG   2  -3.575  -6.288  -2.260
   24   2HH1  ARG   2          HH22      ARG   2  -4.990  -4.950  -1.050
   25   1HH2  ARG   2          HH11      ARG   2  -2.474  -5.590  -3.426
   26   2HH2  ARG   2          HH12      ARG   2  -4.980  -3.216  -1.279
   27    H1   NAL   3           HD2      NAL   3  -2.708   1.875   0.808
   28    H3   NAL   3           HD1      NAL   3  -6.144   3.364  -1.316
   29    H4   NAL   3           HE1      NAL   3  -7.261   1.182  -1.034
   30    H5   NAL   3           HH1      NAL   3  -7.235  -1.135  -0.194
   31    H6   NAL   3           HT1      NAL   3  -6.062  -2.968   0.998
   32    H7   NAL   3           HH2      NAL   3  -3.775  -2.608   1.900
   33    H8   NAL   3           HZ2      NAL   3  -2.665  -0.406   1.630
   34   1H9   NAL   3          HB2       NAL   3  -3.971   4.801   0.330
   35   2H9   NAL   3          HB3       NAL   3  -4.115   4.590  -1.385
   36    H10  NAL   3           HA       NAL   3  -1.894   5.129  -1.208
   37   1HN   NAL   3          HN        NAL   3  -1.276   2.297  -1.092
   38    H1   NAL   4           HD2      NAL   4  -0.948  -0.253   3.370
   39    H3   NAL   4           HD1      NAL   4   0.246   3.189   5.671
   40    H4   NAL   4           HE1      NAL   4   1.172   1.700   7.421
   41    H5   NAL   4           HH1      NAL   4   1.593  -0.570   8.285
   42    H6   NAL   4           HT1      NAL   4   1.397  -3.029   8.034
   43    H7   NAL   4           HH2      NAL   4   0.308  -3.996   6.020
   44    H8   NAL   4           HZ2      NAL   4  -0.578  -2.502   4.251
   45   1H9   NAL   4          HB2       NAL   4  -1.774   3.092   3.785
   46   2H9   NAL   4          HB3       NAL   4  -1.537   1.801   2.636
   47    H10  NAL   4           HA       NAL   4  -0.098   4.366   2.950
   48   1HN   NAL   4          HN        NAL   4  -0.274   2.657   0.503
   49    H    ARG   5           H        ARG   5   1.023   1.158   1.699
   50    HA   ARG   5           HA       ARG   5   3.758   2.084   1.867
   51   1HB   ARG   5          HB2       ARG   5   4.335   1.295   3.803
   52   2HB   ARG   5          HB3       ARG   5   2.717   0.747   4.135
   53   1HG   ARG   5          HG2       ARG   5   4.909  -0.934   2.847
   54   2HG   ARG   5          HG3       ARG   5   4.430  -0.928   4.540
   55   1HD   ARG   5          HD2       ARG   5   2.007  -1.426   3.436
   56   2HD   ARG   5          HD3       ARG   5   3.035  -2.140   2.190
   57    HE   ARG   5           HE       ARG   5   2.535  -3.101   4.887
   58   1HH1  ARG   5          HH11      ARG   5   4.918  -3.247   2.240
   59   2HH1  ARG   5          HH12      ARG   5   3.519  -4.984   5.638
   60   1HH2  ARG   5          HH22      ARG   5   4.857  -5.696   4.766
   61   2HH2  ARG   5          HH21      ARG   5   5.648  -4.716   2.848
   62    H    PHE   6           HN       PHE   6   1.304  -0.040   0.748
   63    HA   PHE   6           HA       PHE   6   3.010  -1.395  -1.222
   64   1HB   PHE   6          HB2       PHE   6  -0.014  -1.067  -1.151
   65   2HB   PHE   6          HB3       PHE   6   0.907  -2.236  -2.093
   66    HD1  PHE   6           HD1      PHE   6  -1.289  -2.145   0.478
   67    HD2  PHE   6           HD2      PHE   6   2.701  -3.582  -0.312
   68    HE1  PHE   6           HE1      PHE   6  -1.528  -3.815   2.291
   69    HE2  PHE   6           HE2      PHE   6   2.457  -5.242   1.510
   70    HZ   PHE   6           HZ       PHE   6   0.348  -5.360   2.819
  Start of MODEL    5
    1    H    ARG   1           H        ARG   1   2.453  -0.551  -3.284
    2    HA   ARG   1           HA       ARG   1   2.498   2.132  -3.797
    3   1HB   ARG   1          HB2       ARG   1   3.151   0.150  -5.261
    4   2HB   ARG   1          HB3       ARG   1   1.477   0.139  -5.836
    5   1HG   ARG   1          HG2       ARG   1   1.774   2.528  -6.582
    6   2HG   ARG   1          HG3       ARG   1   3.442   2.477  -5.990
    7   1HD   ARG   1          HD2       ARG   1   3.900   0.612  -7.600
    8   2HD   ARG   1          HD3       ARG   1   2.255   0.777  -8.231
    9    HE   ARG   1           HE       ARG   1   4.559   2.475  -8.746
   10   1HH1  ARG   1          HH11      ARG   1   0.989   2.479  -8.758
   11   2HH1  ARG   1          HH12      ARG   1   4.382   4.202 -10.184
   12   1HH2  ARG   1          HH21      ARG   1   0.902   3.820  -9.879
   13   2HH2  ARG   1          HH22      ARG   1   2.811   4.789 -10.679
   14    H    ARG   2           H        ARG   2  -0.442   0.341  -3.280
   15    HA   ARG   2           HA       ARG   2  -2.318   1.751  -4.787
   16   1HB   ARG   2          HB2       ARG   2  -2.751   0.465  -2.073
   17   2HB   ARG   2          HB3       ARG   2  -3.956   0.763  -3.321
   18   1HG   ARG   2          HG2       ARG   2  -3.660  -1.393  -3.778
   19   2HG   ARG   2          HG3       ARG   2  -2.318  -0.801  -4.763
   20   1HD   ARG   2          HD2       ARG   2  -0.782  -1.227  -2.785
   21   2HD   ARG   2          HD3       ARG   2  -2.162  -1.846  -1.882
   22    HE   ARG   2           HE       ARG   2  -2.375  -3.660  -3.392
   23   1HH1  ARG   2          HH11      ARG   2   0.546  -1.737  -4.103
   24   2HH1  ARG   2          HH12      ARG   2  -1.338  -5.307  -4.570
   25   1HH2  ARG   2          HH21      ARG   2   1.287  -3.018  -5.036
   26   2HH2  ARG   2          HH22      ARG   2   0.225  -5.025  -5.299
   27    H1   NAL   3           HD2      NAL   3  -2.891   1.843   0.681
   28    H3   NAL   3           HD1      NAL   3  -6.088   3.268  -1.826
   29    H4   NAL   3           HE1      NAL   3  -7.052   0.995  -1.887
   30    H5   NAL   3           HH1      NAL   3  -6.928  -1.390  -1.280
   31    H6   NAL   3           HT1      NAL   3  -5.767  -3.244  -0.111
   32    H7   NAL   3           HH2      NAL   3  -3.705  -2.796   1.203
   33    H8   NAL   3           HZ2      NAL   3  -2.801  -0.487   1.349
   34   1H9   NAL   3          HB2       NAL   3  -4.043   4.638   0.332
   35   2H9   NAL   3          HB3       NAL   3  -4.281   4.682  -1.389
   36    H10  NAL   3           HA       NAL   3  -2.051   5.150  -1.355
   37   1HN   NAL   3          HN        NAL   3  -1.304   2.383  -1.362
   38    H1   NAL   4           HD2      NAL   4  -0.018  -0.438   3.663
   39    H3   NAL   4           HD1      NAL   4  -0.436   3.700   4.835
   40    H4   NAL   4           HE1      NAL   4   0.260   3.116   7.139
   41    H5   NAL   4           HH1      NAL   4   1.008   1.450   8.771
   42    H6   NAL   4           HT1      NAL   4   1.568  -0.893   9.344
   43    H7   NAL   4           HH2      NAL   4   1.415  -2.661   7.616
   44    H8   NAL   4           HZ2      NAL   4   0.680  -2.096   5.306
   45   1H9   NAL   4          HB2       NAL   4  -1.708   2.414   2.717
   46   2H9   NAL   4          HB3       NAL   4  -0.732   1.108   2.070
   47    H10  NAL   4           HA       NAL   4   0.257   3.963   2.519
   48   1HN   NAL   4          HN        NAL   4  -0.240   2.707  -0.119
   49    H    ARG   5           H        ARG   5   1.734   1.647   3.467
   50    HA   ARG   5           HA       ARG   5   4.252   1.712   2.197
   51   1HB   ARG   5          HB2       ARG   5   2.965  -0.334   4.049
   52   2HB   ARG   5          HB3       ARG   5   4.490  -0.719   3.282
   53   1HG   ARG   5          HG2       ARG   5   4.791   0.276   5.509
   54   2HG   ARG   5          HG3       ARG   5   5.613   1.155   4.214
   55   1HD   ARG   5          HD2       ARG   5   3.792   2.837   4.197
   56   2HD   ARG   5          HD3       ARG   5   2.966   1.948   5.485
   57    HE   ARG   5           HE       ARG   5   4.500   2.812   7.032
   58   1HH1  ARG   5          HH11      ARG   5   5.732   3.492   3.748
   59   2HH1  ARG   5          HH12      ARG   5   6.180   4.145   7.734
   60   1HH2  ARG   5          HH21      ARG   5   7.017   4.515   4.349
   61   2HH2  ARG   5          HH22      ARG   5   7.267   4.879   6.577
   62    H    PHE   6           HN       PHE   6   1.405   0.127   1.046
   63    HA   PHE   6           HA       PHE   6   2.909  -1.223  -1.140
   64   1HB   PHE   6          HB2       PHE   6  -0.065  -1.269  -0.681
   65   2HB   PHE   6          HB3       PHE   6   0.937  -2.470  -1.505
   66    HD1  PHE   6           HD1      PHE   6  -1.089  -2.043   1.207
   67    HD2  PHE   6           HD2      PHE   6   2.939  -3.339   0.371
   68    HE1  PHE   6           HE1      PHE   6  -1.001  -3.173   3.403
   69    HE2  PHE   6           HE2      PHE   6   3.024  -4.464   2.582
   70    HZ   PHE   6           HZ       PHE   6   1.060  -4.334   4.123
  Start of MODEL    6
    1    H    ARG   1           H        ARG   1   2.131  -0.796  -3.459
    2    HA   ARG   1           HA       ARG   1   2.366   1.819  -4.559
    3   1HB   ARG   1          HB2       ARG   1   1.246  -0.801  -5.607
    4   2HB   ARG   1          HB3       ARG   1   1.231   0.683  -6.564
    5   1HG   ARG   1          HG2       ARG   1   3.676   0.901  -6.357
    6   2HG   ARG   1          HG3       ARG   1   3.742  -0.619  -5.436
    7   1HD   ARG   1          HD2       ARG   1   2.853  -1.865  -7.329
    8   2HD   ARG   1          HD3       ARG   1   2.558  -0.383  -8.240
    9    HE   ARG   1           HE       ARG   1   5.190  -1.642  -7.654
   10   1HH1  ARG   1          HH11      ARG   1   3.408   0.891  -9.442
   11   2HH1  ARG   1          HH12      ARG   1   6.911  -1.138  -9.051
   12   1HH2  ARG   1          HH21      ARG   1   4.769   1.236 -10.485
   13   2HH2  ARG   1          HH22      ARG   1   6.720   0.106 -10.265
   14    H    ARG   2           H        ARG   2  -0.437   0.303  -3.023
   15    HA   ARG   2           HA       ARG   2  -2.363   1.640  -4.616
   16   1HB   ARG   2          HB2       ARG   2  -2.749   0.505  -1.834
   17   2HB   ARG   2          HB3       ARG   2  -3.983   0.891  -3.056
   18   1HG   ARG   2          HG2       ARG   2  -3.932  -1.270  -3.511
   19   2HG   ARG   2          HG3       ARG   2  -2.526  -0.855  -4.495
   20   1HD   ARG   2          HD2       ARG   2  -1.059  -1.478  -2.561
   21   2HD   ARG   2          HD3       ARG   2  -2.488  -1.924  -1.614
   22    HE   ARG   2           HE       ARG   2  -2.395  -3.270  -4.171
   23   1HH1  ARG   2          HH11      ARG   2  -0.940  -3.425  -0.910
   24   2HH1  ARG   2          HH12      ARG   2  -1.886  -5.462  -4.299
   25   1HH2  ARG   2          HH21      ARG   2  -0.566  -5.126  -1.057
   26   2HH2  ARG   2          HH22      ARG   2  -1.098  -6.275  -2.965
   27    H1   NAL   3           HD2      NAL   3  -3.012   2.070   0.814
   28    H3   NAL   3           HD1      NAL   3  -5.975   3.577  -1.924
   29    H4   NAL   3           HE1      NAL   3  -7.086   1.374  -1.932
   30    H5   NAL   3           HH1      NAL   3  -7.134  -1.011  -1.235
   31    H6   NAL   3           HT1      NAL   3  -6.101  -2.887   0.019
   32    H7   NAL   3           HH2      NAL   3  -4.100  -2.492   1.435
   33    H8   NAL   3           HZ2      NAL   3  -3.101  -0.227   1.576
   34   1H9   NAL   3          HB2       NAL   3  -3.928   4.925   0.277
   35   2H9   NAL   3          HB3       NAL   3  -4.124   4.907  -1.443
   36    H10  NAL   3           HA       NAL   3  -1.872   5.217  -1.386
   37   1HN   NAL   3          HN        NAL   3  -1.357   2.385  -1.210
   38    H1   NAL   4           HD2      NAL   4  -0.733  -0.196   4.035
   39    H3   NAL   4           HD1      NAL   4  -0.330   4.014   4.920
   40    H4   NAL   4           HE1      NAL   4   0.340   3.454   7.234
   41    H5   NAL   4           HH1      NAL   4   0.911   1.741   8.956
   42    H6   NAL   4           HT1      NAL   4   0.842  -0.613   9.707
   43    H7   NAL   4           HH2      NAL   4   0.106  -2.391   8.149
   44    H8   NAL   4           HZ2      NAL   4  -0.425  -1.848   5.788
   45   1H9   NAL   4          HB2       NAL   4  -1.836   2.739   2.860
   46   2H9   NAL   4          HB3       NAL   4  -0.991   1.306   2.306
   47    H10  NAL   4           HA       NAL   4   0.220   4.089   2.586
   48   1HN   NAL   4          HN        NAL   4  -0.267   2.689   0.019
   49    H    ARG   5           H        ARG   5   1.383   1.422   3.534
   50    HA   ARG   5           HA       ARG   5   4.056   1.549   2.499
   51   1HB   ARG   5          HB2       ARG   5   2.621  -0.454   4.269
   52   2HB   ARG   5          HB3       ARG   5   4.151  -0.930   3.573
   53   1HG   ARG   5          HG2       ARG   5   4.473   0.005   5.771
   54   2HG   ARG   5          HG3       ARG   5   5.301   0.986   4.545
   55   1HD   ARG   5          HD2       ARG   5   3.481   2.606   4.584
   56   2HD   ARG   5          HD3       ARG   5   2.578   1.572   5.721
   57    HE   ARG   5           HE       ARG   5   4.965   2.050   7.003
   58   1HH1  ARG   5          HH11      ARG   5   2.484   4.169   5.618
   59   2HH1  ARG   5          HH12      ARG   5   5.399   3.770   8.419
   60   1HH2  ARG   5          HH22      ARG   5   4.491   5.259   8.318
   61   2HH2  ARG   5          HH21      ARG   5   2.816   5.491   6.714
   62    H    PHE   6           HN       PHE   6   1.565   0.798   0.638
   63    HA   PHE   6           HA       PHE   6   3.145  -0.964  -1.171
   64   1HB   PHE   6          HB2       PHE   6   0.137  -0.896  -1.005
   65   2HB   PHE   6          HB3       PHE   6   1.170  -2.110  -1.769
   66    HD1  PHE   6           HD1      PHE   6  -0.833  -1.369   1.110
   67    HD2  PHE   6           HD2      PHE   6   2.764  -3.420  -0.106
   68    HE1  PHE   6           HE1      PHE   6  -0.933  -2.770   3.155
   69    HE2  PHE   6           HE2      PHE   6   2.662  -4.804   1.948
   70    HZ   PHE   6           HZ       PHE   6   0.816  -4.481   3.581
  Start of MODEL    7
    1    H    ARG   1           H        ARG   1   1.840  -1.320  -3.452
    2    HA   ARG   1           HA       ARG   1   2.554   1.115  -4.677
    3   1HB   ARG   1          HB2       ARG   1   0.829  -1.178  -5.710
    4   2HB   ARG   1          HB3       ARG   1   1.629   0.045  -6.703
    5   1HG   ARG   1          HG2       ARG   1   3.850  -0.762  -5.884
    6   2HG   ARG   1          HG3       ARG   1   3.018  -2.068  -5.007
    7   1HD   ARG   1          HD2       ARG   1   2.002  -2.823  -7.175
    8   2HD   ARG   1          HD3       ARG   1   2.922  -1.570  -8.013
    9    HE   ARG   1           HE       ARG   1   4.905  -2.749  -7.707
   10   1HH1  ARG   1          HH22      ARG   1   3.187  -5.955  -5.905
   11   2HH1  ARG   1          HH21      ARG   1   5.338  -6.056  -6.687
   12   1HH2  ARG   1          HH11      ARG   1   6.066  -4.669  -7.463
   13   2HH2  ARG   1          HH12      ARG   1   2.250  -4.488  -6.076
   14    H    ARG   2           H        ARG   2  -0.131   0.973  -2.731
   15    HA   ARG   2           HA       ARG   2  -1.937   2.304  -4.687
   16   1HB   ARG   2          HB2       ARG   2  -2.746   0.728  -2.238
   17   2HB   ARG   2          HB3       ARG   2  -3.769   1.401  -3.508
   18   1HG   ARG   2          HG2       ARG   2  -3.735  -0.731  -4.233
   19   2HG   ARG   2          HG3       ARG   2  -2.307  -0.152  -5.097
   20   1HD   ARG   2          HD2       ARG   2  -0.892  -1.067  -3.193
   21   2HD   ARG   2          HD3       ARG   2  -2.382  -1.671  -2.446
   22    HE   ARG   2           HE       ARG   2  -2.014  -2.517  -5.202
   23   1HH1  ARG   2          HH22      ARG   2  -0.991  -5.047  -2.192
   24   2HH1  ARG   2          HH21      ARG   2  -1.202  -5.808  -4.347
   25   1HH2  ARG   2          HH11      ARG   2  -1.636  -4.710  -5.636
   26   2HH2  ARG   2          HH12      ARG   2  -1.266  -3.361  -1.819
   27    H1   NAL   3           HD2      NAL   3  -3.234   1.950   0.632
   28    H3   NAL   3           HD1      NAL   3  -5.915   3.895  -2.130
   29    H4   NAL   3           HE1      NAL   3  -7.147   1.779  -2.428
   30    H5   NAL   3           HH1      NAL   3  -7.420  -0.614  -1.934
   31    H6   NAL   3           HT1      NAL   3  -6.671  -2.655  -0.741
   32    H7   NAL   3           HH2      NAL   3  -4.721  -2.558   0.795
   33    H8   NAL   3           HZ2      NAL   3  -3.515  -0.417   1.144
   34   1H9   NAL   3          HB2       NAL   3  -4.081   4.933   0.261
   35   2H9   NAL   3          HB3       NAL   3  -3.976   5.005  -1.468
   36    H10  NAL   3           HA       NAL   3  -1.767   5.241  -0.988
   37   1HN   NAL   3          HN        NAL   3  -1.432   2.352  -1.059
   38    H1   NAL   4           HD2      NAL   4  -0.205  -0.759   3.370
   39    H3   NAL   4           HD1      NAL   4  -0.619   2.937   5.554
   40    H4   NAL   4           HE1      NAL   4   0.419   1.885   7.537
   41    H5   NAL   4           HH1      NAL   4   1.494  -0.061   8.599
   42    H6   NAL   4           HT1      NAL   4   2.251  -2.416   8.488
   43    H7   NAL   4           HH2      NAL   4   1.917  -3.737   6.409
   44    H8   NAL   4           HZ2      NAL   4   0.820  -2.699   4.444
   45   1H9   NAL   4          HB2       NAL   4  -2.078   2.123   3.275
   46   2H9   NAL   4          HB3       NAL   4  -1.072   1.086   2.278
   47    H10  NAL   4           HA       NAL   4  -0.524   3.911   3.206
   48   1HN   NAL   4          HN        NAL   4  -0.299   2.734   0.462
   49    H    ARG   5           H        ARG   5   1.161   1.360   1.342
   50    HA   ARG   5           HA       ARG   5   3.827   2.280   1.901
   51   1HB   ARG   5          HB2       ARG   5   3.709   1.574   4.062
   52   2HB   ARG   5          HB3       ARG   5   2.490   0.367   3.771
   53   1HG   ARG   5          HG2       ARG   5   5.384  -0.067   2.957
   54   2HG   ARG   5          HG3       ARG   5   4.746  -0.397   4.569
   55   1HD   ARG   5          HD2       ARG   5   2.881  -1.755   3.223
   56   2HD   ARG   5          HD3       ARG   5   4.145  -1.842   1.996
   57    HE   ARG   5           HE       ARG   5   4.070  -3.090   4.658
   58   1HH1  ARG   5          HH22      ARG   5   7.363  -3.512   2.323
   59   2HH1  ARG   5          HH21      ARG   5   7.062  -4.819   4.185
   60   1HH2  ARG   5          HH11      ARG   5   5.636  -4.630   5.178
   61   2HH2  ARG   5          HH12      ARG   5   6.169  -2.313   1.882
   62    H    PHE   6           HN       PHE   6   1.479  -0.051   0.762
   63    HA   PHE   6           HA       PHE   6   3.291  -1.307  -1.182
   64   1HB   PHE   6          HB2       PHE   6   0.274  -1.445  -0.787
   65   2HB   PHE   6          HB3       PHE   6   1.209  -2.460  -1.877
   66    HD1  PHE   6           HD1      PHE   6  -0.462  -2.649   1.099
   67    HD2  PHE   6           HD2      PHE   6   3.446  -3.511  -0.519
   68    HE1  PHE   6           HE1      PHE   6  -0.088  -4.335   2.875
   69    HE2  PHE   6           HE2      PHE   6   3.822  -5.169   1.281
   70    HZ   PHE   6           HZ       PHE   6   2.058  -5.584   2.982
  Start of MODEL    8
    1    H    ARG   1           H        ARG   1   1.790  -1.263  -3.520
    2    HA   ARG   1           HA       ARG   1   2.598   1.306  -4.583
    3   1HB   ARG   1          HB2       ARG   1   1.096  -0.890  -6.042
    4   2HB   ARG   1          HB3       ARG   1   2.186   0.315  -6.712
    5   1HG   ARG   1          HG2       ARG   1   2.901  -2.190  -5.148
    6   2HG   ARG   1          HG3       ARG   1   3.211  -1.815  -6.831
    7   1HD   ARG   1          HD2       ARG   1   5.288  -1.445  -6.017
    8   2HD   ARG   1          HD3       ARG   1   4.646   0.194  -5.823
    9    HE   ARG   1           HE       ARG   1   4.035  -1.072  -3.443
   10   1HH1  ARG   1          HH11      ARG   1   7.095  -0.572  -5.197
   11   2HH1  ARG   1          HH12      ARG   1   5.320  -1.173  -1.589
   12   1HH2  ARG   1          HH22      ARG   1   7.056  -1.003  -1.706
   13   2HH2  ARG   1          HH21      ARG   1   8.060  -0.657  -3.741
   14    H    ARG   2           H        ARG   2   0.158   1.218  -2.691
   15    HA   ARG   2           HA       ARG   2  -2.019   2.032  -4.546
   16   1HB   ARG   2          HB2       ARG   2  -2.355   0.607  -1.906
   17   2HB   ARG   2          HB3       ARG   2  -3.564   0.950  -3.161
   18   1HG   ARG   2          HG2       ARG   2  -2.456  -0.648  -4.678
   19   2HG   ARG   2          HG3       ARG   2  -1.177  -0.921  -3.496
   20   1HD   ARG   2          HD2       ARG   2  -2.570  -2.779  -3.254
   21   2HD   ARG   2          HD3       ARG   2  -2.888  -1.756  -1.857
   22    HE   ARG   2           HE       ARG   2  -5.082  -1.670  -2.492
   23   1HH1  ARG   2          HH21      ARG   2  -6.748  -2.465  -5.442
   24   2HH1  ARG   2          HH22      ARG   2  -4.683  -2.823  -6.359
   25   1HH2  ARG   2          HH11      ARG   2  -6.906  -1.935  -3.783
   26   2HH2  ARG   2          HH12      ARG   2  -3.236  -2.571  -5.410
   27    H1   NAL   3           HD2      NAL   3  -3.058   1.924   0.872
   28    H3   NAL   3           HD1      NAL   3  -5.947   3.414  -1.954
   29    H4   NAL   3           HE1      NAL   3  -7.032   1.199  -2.013
   30    H5   NAL   3           HH1      NAL   3  -7.144  -1.142  -1.258
   31    H6   NAL   3           HT1      NAL   3  -6.224  -2.999   0.105
   32    H7   NAL   3           HH2      NAL   3  -4.226  -2.628   1.535
   33    H8   NAL   3           HZ2      NAL   3  -3.149  -0.395   1.613
   34   1H9   NAL   3          HB2       NAL   3  -4.139   4.778   0.320
   35   2H9   NAL   3          HB3       NAL   3  -4.102   4.745  -1.415
   36    H10  NAL   3           HA       NAL   3  -1.904   5.205  -1.010
   37   1HN   NAL   3          HN        NAL   3  -1.344   2.355  -0.963
   38    H1   NAL   4           HD2      NAL   4  -0.131  -0.456   3.390
   39    H3   NAL   4           HD1      NAL   4  -0.633   3.097   5.772
   40    H4   NAL   4           HE1      NAL   4   0.425   1.953   7.699
   41    H5   NAL   4           HH1      NAL   4   1.540  -0.031   8.652
   42    H6   NAL   4           HT1      NAL   4   2.404  -2.339   8.380
   43    H7   NAL   4           HH2      NAL   4   2.159  -3.517   6.205
   44    H8   NAL   4           HZ2      NAL   4   1.038  -2.390   4.301
   45   1H9   NAL   4          HB2       NAL   4  -2.027   2.521   3.529
   46   2H9   NAL   4          HB3       NAL   4  -1.254   1.346   2.482
   47    H10  NAL   4           HA       NAL   4  -0.359   4.141   3.186
   48   1HN   NAL   4          HN        NAL   4  -0.284   2.782   0.528
   49    H    ARG   5           H        ARG   5   1.075   1.385   1.375
   50    HA   ARG   5           HA       ARG   5   3.788   2.242   1.789
   51   1HB   ARG   5          HB2       ARG   5   3.816   1.516   3.940
   52   2HB   ARG   5          HB3       ARG   5   2.542   0.348   3.726
   53   1HG   ARG   5          HG2       ARG   5   5.369  -0.138   2.738
   54   2HG   ARG   5          HG3       ARG   5   4.783  -0.548   4.351
   55   1HD   ARG   5          HD2       ARG   5   2.807  -1.646   2.712
   56   2HD   ARG   5          HD3       ARG   5   4.289  -1.915   1.783
   57    HE   ARG   5           HE       ARG   5   4.396  -2.634   4.632
   58   1HH1  ARG   5          HH22      ARG   5   3.910  -5.522   1.822
   59   2HH1  ARG   5          HH21      ARG   5   4.355  -6.069   4.004
   60   1HH2  ARG   5          HH11      ARG   5   4.558  -4.817   5.208
   61   2HH2  ARG   5          HH12      ARG   5   3.766  -3.846   1.343
   62    H    PHE   6           HN       PHE   6   1.375  -0.138   0.793
   63    HA   PHE   6           HA       PHE   6   2.971  -1.527  -1.166
   64   1HB   PHE   6          HB2       PHE   6  -0.031  -1.003  -0.998
   65   2HB   PHE   6          HB3       PHE   6   0.744  -2.187  -2.041
   66    HD1  PHE   6           HD1      PHE   6   1.804  -4.231  -1.149
   67    HD2  PHE   6           HD2      PHE   6  -0.485  -1.546   1.331
   68    HE1  PHE   6           HE1      PHE   6   1.499  -6.034   0.526
   69    HE2  PHE   6           HE2      PHE   6  -0.776  -3.351   3.008
   70    HZ   PHE   6           HZ       PHE   6   0.217  -5.595   2.610
  Start of MODEL    9
    1    H    ARG   1           H        ARG   1   1.981  -0.877  -3.438
    2    HA   ARG   1           HA       ARG   1   2.499   1.790  -4.373
    3   1HB   ARG   1          HB2       ARG   1   2.908  -0.383  -5.556
    4   2HB   ARG   1          HB3       ARG   1   1.164  -0.593  -5.735
    5   1HG   ARG   1          HG2       ARG   1   1.043   1.365  -7.205
    6   2HG   ARG   1          HG3       ARG   1   2.753   1.745  -6.892
    7   1HD   ARG   1          HD2       ARG   1   3.429  -0.381  -7.930
    8   2HD   ARG   1          HD3       ARG   1   1.728  -0.824  -8.180
    9    HE   ARG   1           HE       ARG   1   2.062   1.648  -9.428
   10   1HH1  ARG   1          HH22      ARG   1   3.694  -1.417 -11.536
   11   2HH1  ARG   1          HH21      ARG   1   3.112   0.541 -12.576
   12   1HH2  ARG   1          HH11      ARG   1   2.408   1.856 -11.664
   13   2HH2  ARG   1          HH12      ARG   1   3.441  -1.616  -9.817
   14    H    ARG   2           H        ARG   2  -0.261   0.487  -2.828
   15    HA   ARG   2           HA       ARG   2  -2.338   1.543  -4.478
   16   1HB   ARG   2          HB2       ARG   2  -2.547   0.601  -1.608
   17   2HB   ARG   2          HB3       ARG   2  -3.825   0.697  -2.838
   18   1HG   ARG   2          HG2       ARG   2  -2.665  -1.090  -4.143
   19   2HG   ARG   2          HG3       ARG   2  -1.413  -1.172  -2.910
   20   1HD   ARG   2          HD2       ARG   2  -2.629  -2.802  -1.977
   21   2HD   ARG   2          HD3       ARG   2  -3.621  -1.509  -1.322
   22    HE   ARG   2           HE       ARG   2  -4.548  -2.112  -3.956
   23   1HH1  ARG   2          HH11      ARG   2  -4.418  -3.788  -0.816
   24   2HH1  ARG   2          HH12      ARG   2  -6.340  -3.381  -4.374
   25   1HH2  ARG   2          HH22      ARG   2  -6.887  -4.561  -3.207
   26   2HH2  ARG   2          HH21      ARG   2  -5.800  -4.793  -1.195
   27    H1   NAL   3           HD2      NAL   3  -3.228   2.305   0.940
   28    H3   NAL   3           HD1      NAL   3  -5.919   3.726  -2.107
   29    H4   NAL   3           HE1      NAL   3  -7.145   1.585  -2.025
   30    H5   NAL   3           HH1      NAL   3  -7.423  -0.679  -1.099
   31    H6   NAL   3           HT1      NAL   3  -6.679  -2.463   0.454
   32    H7   NAL   3           HH2      NAL   3  -4.704  -2.102   1.918
   33    H8   NAL   3           HZ2      NAL   3  -3.486   0.058   1.855
   34   1H9   NAL   3          HB2       NAL   3  -3.961   5.097   0.192
   35   2H9   NAL   3          HB3       NAL   3  -4.080   5.033  -1.542
   36    H10  NAL   3           HA       NAL   3  -1.818   5.272  -1.358
   37   1HN   NAL   3          HN        NAL   3  -1.328   2.481  -1.142
   38    H1   NAL   4           HD2      NAL   4  -0.830  -0.240   4.085
   39    H3   NAL   4           HD1      NAL   4  -0.026   3.915   4.879
   40    H4   NAL   4           HE1      NAL   4   0.692   3.347   7.171
   41    H5   NAL   4           HH1      NAL   4   1.083   1.670   8.926
   42    H6   NAL   4           HT1      NAL   4   0.996  -0.685   9.698
   43    H7   NAL   4           HH2      NAL   4   0.189  -2.469   8.172
   44    H8   NAL   4           HZ2      NAL   4  -0.514  -1.907   5.859
   45   1H9   NAL   4          HB2       NAL   4  -1.868   2.656   2.948
   46   2H9   NAL   4          HB3       NAL   4  -0.994   1.262   2.333
   47    H10  NAL   4           HA       NAL   4   0.167   4.062   2.648
   48   1HN   NAL   4          HN        NAL   4  -0.373   2.732   0.067
   49    H    ARG   5           H        ARG   5   1.385   1.205   3.360
   50    HA   ARG   5           HA       ARG   5   3.956   1.863   2.288
   51   1HB   ARG   5          HB2       ARG   5   4.951   0.366   3.567
   52   2HB   ARG   5          HB3       ARG   5   3.448   0.378   4.447
   53   1HG   ARG   5          HG2       ARG   5   4.417  -1.659   2.393
   54   2HG   ARG   5          HG3       ARG   5   4.362  -1.883   4.123
   55   1HD   ARG   5          HD2       ARG   5   1.754  -1.287   2.744
   56   2HD   ARG   5          HD3       ARG   5   2.516  -2.842   2.429
   57    HE   ARG   5           HE       ARG   5   1.446  -1.862   5.007
   58   1HH1  ARG   5          HH22      ARG   5   2.749  -5.680   4.522
   59   2HH1  ARG   5          HH21      ARG   5   1.590  -5.070   6.390
   60   1HH2  ARG   5          HH11      ARG   5   1.031  -3.425   6.597
   61   2HH2  ARG   5          HH12      ARG   5   3.088  -4.511   3.266
   62    H    PHE   6           HN       PHE   6   1.357   0.030   0.904
   63    HA   PHE   6           HA       PHE   6   2.936  -1.297  -1.154
   64   1HB   PHE   6          HB2       PHE   6  -0.049  -0.775  -1.093
   65   2HB   PHE   6          HB3       PHE   6   0.820  -2.024  -1.997
   66    HD1  PHE   6           HD1      PHE   6   1.969  -3.912  -0.686
   67    HD2  PHE   6           HD2      PHE   6  -1.005  -1.285   1.011
   68    HE1  PHE   6           HE1      PHE   6   1.458  -5.605   1.055
   69    HE2  PHE   6           HE2      PHE   6  -1.505  -2.980   2.749
   70    HZ   PHE   6           HZ       PHE   6  -0.281  -5.144   2.770
  Start of MODEL   10
    1    H    ARG   1           H        ARG   1   1.177  -0.860  -3.162
    2    HA   ARG   1           HA       ARG   1   2.204   1.824  -4.000
    3   1HB   ARG   1          HB2       ARG   1   3.336  -0.368  -4.954
    4   2HB   ARG   1          HB3       ARG   1   1.962  -0.372  -6.041
    5   1HG   ARG   1          HG2       ARG   1   3.846   1.988  -5.593
    6   2HG   ARG   1          HG3       ARG   1   4.063   0.744  -6.816
    7   1HD   ARG   1          HD2       ARG   1   3.181   2.497  -8.022
    8   2HD   ARG   1          HD3       ARG   1   1.796   1.432  -7.786
    9    HE   ARG   1           HE       ARG   1   1.236   2.998  -5.822
   10   1HH1  ARG   1          HH11      ARG   1   2.827   4.210  -8.787
   11   2HH1  ARG   1          HH12      ARG   1   0.335   5.060  -5.689
   12   1HH2  ARG   1          HH22      ARG   1   0.715   6.271  -6.890
   13   2HH2  ARG   1          HH21      ARG   1   2.109   5.795  -8.629
   14    H    ARG   2           H        ARG   2  -0.102   1.737  -2.694
   15    HA   ARG   2           HA       ARG   2  -2.131   2.216  -4.793
   16   1HB   ARG   2          HB2       ARG   2  -2.767   0.741  -2.220
   17   2HB   ARG   2          HB3       ARG   2  -3.827   1.139  -3.573
   18   1HG   ARG   2          HG2       ARG   2  -3.581  -1.011  -4.000
   19   2HG   ARG   2          HG3       ARG   2  -2.258  -0.387  -4.981
   20   1HD   ARG   2          HD2       ARG   2  -0.668  -0.988  -3.112
   21   2HD   ARG   2          HD3       ARG   2  -2.018  -1.558  -2.147
   22    HE   ARG   2           HE       ARG   2  -2.391  -3.336  -3.645
   23   1HH1  ARG   2          HH11      ARG   2   0.439  -1.441  -4.704
   24   2HH1  ARG   2          HH12      ARG   2  -1.563  -4.964  -5.012
   25   1HH2  ARG   2          HH22      ARG   2  -0.111  -4.675  -5.944
   26   2HH2  ARG   2          HH21      ARG   2   1.016  -2.706  -5.763
   27    H1   NAL   3           HD2      NAL   3  -3.731   1.970   0.497
   28    H3   NAL   3           HD1      NAL   3  -5.818   4.197  -2.547
   29    H4   NAL   3           HE1      NAL   3  -7.014   2.153  -3.240
   30    H5   NAL   3           HH1      NAL   3  -7.386  -0.266  -3.033
   31    H6   NAL   3           HT1      NAL   3  -6.879  -2.425  -1.924
   32    H7   NAL   3           HH2      NAL   3  -5.266  -2.509  -0.035
   33    H8   NAL   3           HZ2      NAL   3  -4.159  -0.432   0.747
   34   1H9   NAL   3          HB2       NAL   3  -4.199   4.808   0.376
   35   2H9   NAL   3          HB3       NAL   3  -4.189   5.265  -1.300
   36    H10  NAL   3           HA       NAL   3  -1.966   5.309  -1.092
   37   1HN   NAL   3          HN        NAL   3  -1.574   2.477  -1.222
   38    H1   NAL   4           HD2      NAL   4   0.340  -0.542   3.527
   39    H3   NAL   4           HD1      NAL   4  -0.819   3.268   5.165
   40    H4   NAL   4           HE1      NAL   4   0.177   2.620   7.336
   41    H5   NAL   4           HH1      NAL   4   1.508   1.029   8.682
   42    H6   NAL   4           HT1      NAL   4   2.729  -1.122   8.868
   43    H7   NAL   4           HH2      NAL   4   2.828  -2.673   6.929
   44    H8   NAL   4           HZ2      NAL   4   1.705  -2.079   4.797
   45   1H9   NAL   4          HB2       NAL   4  -1.832   2.189   2.936
   46   2H9   NAL   4          HB3       NAL   4  -0.861   0.952   2.166
   47    H10  NAL   4           HA       NAL   4   0.057   3.796   2.698
   48   1HN   NAL   4          HN        NAL   4  -0.458   2.719   0.005
   49    H    ARG   5           H        ARG   5   1.780   1.607   3.497
   50    HA   ARG   5           HA       ARG   5   4.195   2.009   2.087
   51   1HB   ARG   5          HB2       ARG   5   3.351  -0.379   3.791
   52   2HB   ARG   5          HB3       ARG   5   4.952  -0.204   3.138
   53   1HG   ARG   5          HG2       ARG   5   4.619   0.475   5.559
   54   2HG   ARG   5          HG3       ARG   5   5.560   1.540   4.516
   55   1HD   ARG   5          HD2       ARG   5   3.634   3.034   4.234
   56   2HD   ARG   5          HD3       ARG   5   2.640   1.960   5.232
   57    HE   ARG   5           HE       ARG   5   4.842   2.672   6.799
   58   1HH1  ARG   5          HH22      ARG   5   2.198   5.724   6.295
   59   2HH1  ARG   5          HH21      ARG   5   3.680   5.745   8.037
   60   1HH2  ARG   5          HH11      ARG   5   4.819   4.435   8.256
   61   2HH2  ARG   5          HH12      ARG   5   2.183   4.394   5.160
   62    H    PHE   6           HN       PHE   6   1.507   0.216   1.015
   63    HA   PHE   6           HA       PHE   6   2.776  -1.608  -0.834
   64   1HB   PHE   6          HB2       PHE   6   0.010  -0.477  -1.091
   65   2HB   PHE   6          HB3       PHE   6   0.593  -2.107  -1.474
   66    HD1  PHE   6           HD1      PHE   6   1.677  -3.057   1.160
   67    HD2  PHE   6           HD2      PHE   6  -1.811  -0.693   0.257
   68    HE1  PHE   6           HE1      PHE   6   0.628  -3.767   3.293
   69    HE2  PHE   6           HE2      PHE   6  -2.840  -1.391   2.394
   70    HZ   PHE   6           HZ       PHE   6  -1.626  -2.865   3.968