*HEADER    ANTIMICROBIAL PROTEIN                   05-MAR-04   1SKK              
*TITLE     STRUCTURE OF THE ANTIMICROBIAL HEXAPEPTIDE CYC-(KKWWKF)               
*TITLE    2 BOUND TO DPC MICELLES                                                
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: CYCLIC HEXAPEPTIDE KKWWKF;                                 
*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 1SKK    0                                                


################################################################
#                                                              #
#    AMBER6 restraint file                                     #
#    CKW (2.5 mM) bound to DPC micelles (50 mM)                #          
#    300 K, pH 6.3                                             #                
#    80 ms NOESY                                               #               
#--------------------------------------------------------------#
#    Christian Appelt                                          #
#    FMP Berlin, Germany                                       #
#    16/02/2004                                                #
#                                                              #
################################################################


#######################  168 distance restraints  ###################

# atom 1:           LYS 1 HA
# atom 2:           LYS 1 H

 &rst 
  iat= 4,  2, 
  r1=  1.50, r2=  2.00, r3=  3.40, r4=  3.90,
  rk2= 50, rk3= 50,
 &end 

# atom 1:           LYS 1 HA
# atom 2:           LYS 2 H

 &rst 
  iat= 4,  24, 
  r1=  1.93, r2=  2.43, r3=  3.83, r4=  4.33,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           LYS 1 HA
# atom 2:           TRP 3 H

 &rst 
  iat= 4,  46, 
  r1=  4.38, r2=  4.88, r3=  6.28, r4=  6.78,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           LYS 1 HA
# atom 2:           PHE 6 H

 &rst 
  iat= 4,  116, 
  r1=  4.47, r2=  4.97, r3=  6.37, r4=  6.87,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           LYS 1 HB2
# atom 2:           LYS 1 HA

 &rst 
  iat= 6,  4, 
  r1=  1.79, r2=  2.29, r3=  3.69, r4=  4.19,
  rk2= 50, rk3= 50,
 &end 

# atom 1:           LYS 1 HB2
# atom 2:           LYS 1 HB3

 &rst 
  iat= 6,  7, 
  r1=  0.77, r2=  1.27, r3=  2.67, r4=  3.17,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           LYS 1 HB2
# atom 2:           LYS 1 HE2

 &rst 
  iat= 6,  15, 
  r1=  3.58, r2=  4.08, r3=  5.48, r4=  5.98,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           LYS 1 HB2
# atom 2:           LYS 1 H

 &rst 
  iat= 6,  2, 
  r1=  1.78, r2=  2.28, r3=  3.68, r4=  4.18,
  rk2= 50, rk3= 50,
 &end 

# atom 1:           LYS 1 HB2
# atom 2:           LYS 2 H

 &rst 
  iat= 6,  24, 
  r1=  1.66, r2=  2.16, r3=  3.56, r4=  4.06,
  rk2= 50, rk3= 50,
 &end 

# atom 1:           LYS 1 HB2
# atom 2:           TRP 3 HZ3

 &rst 
  iat= 6,  63, 
  r1=  4.28, r2=  4.78, r3=  6.18, r4=  6.68,
  rk2= 50, rk3= 50,
 &end 

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

 &rst 
  iat= 6,  121, 
  r1=  3.93, r2=  4.43, r3=  6.13, r4=  6.63,
  rk2= 50, rk3= 50,
 &end 

# atom 1:           LYS 1 HB3
# atom 2:           LYS 1 HA

 &rst 
  iat= 7,  4, 
  r1=  1.83, r2=  2.33, r3=  3.73, r4=  4.23,
  rk2= 50, rk3= 50,
 &end 

# atom 1:           LYS 1 HB3
# atom 2:           LYS 1 HE2

 &rst 
  iat= 7,  15, 
  r1=  3.63, r2=  4.13, r3=  5.53, r4=  6.03,
  rk2= 50, rk3= 50,
 &end 

# atom 1:           LYS 1 HB3
# atom 2:           LYS 1 H

 &rst 
  iat= 7,  2, 
  r1=  1.56, r2=  2.06, r3=  3.46, r4=  3.96,
  rk2= 50, rk3= 50,
 &end 

# atom 1:           LYS 1 HB3
# atom 2:           LYS 2 H

 &rst 
  iat= 7,  24, 
  r1=  1.79, r2=  2.29, r3=  3.69, r4=  4.19,
  rk2= 50, rk3= 50,
 &end 

# atom 1:           LYS 1 HB3
# atom 2:           TRP 3 H

 &rst 
  iat= 7,  46, 
  r1=  4.26, r2=  4.76, r3=  6.16, r4=  6.66,
  rk2= 50, rk3= 50,
 &end 

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

 &rst 
  iat= 7,  120, 
  r1=  4.26, r2=  4.76, r3=  6.16, r4=  6.66,
  rk2= 50, rk3= 50,
 &end 

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

 &rst 
  iat= 7,  121, 
  r1=  3.70, r2=  4.20, r3=  5.60, r4=  6.10,
  rk2= 50, rk3= 50,
 &end 

# pseudoatom 1:     LYS 1 HD2
# atom 2:           LYS 1 HA

 &rst 
  iat= -1,  4, 
  igr1= 12, 13, 0,
  r1=  1.40, r2=  1.90, r3=  5.08, r4=  5.58,
  rk2= 50, rk3= 50,
 &end 


# pseudoatom 1:     LYS 1 HD2
# atom 2:           LYS 1 HB3

 &rst 
  iat= -1,  7, 
  igr1= 12, 13, 0,
  r1=  0.84, r2=  1.34, r3=  4.52, r4=  5.02,
  rk2= 50, rk3= 50,
 &end 


# pseudoatom 1:     LYS 1 HD2
# atom 2:           LYS 1 H

 &rst 
  iat= -1,  2, 
  igr1= 12, 13, 0,
  r1=  1.98, r2=  2.48, r3=  5.66, r4=  6.16,
  rk2= 50, rk3= 50,
 &end 


# pseudoatom 1:     LYS 1 HD2
# atom 2:           LYS 2 H

 &rst 
  iat= -1,  24, 
  igr1= 12, 13, 0,
  r1=  2.42, r2=  2.92, r3=  6.10, r4=  6.60,
  rk2= 50, rk3= 50,
 &end 


# pseudoatom 1:     LYS 1 HG2
# atom 2:           LYS 1 HA

 &rst 
  iat= -1,  4, 
  igr1= 9, 10, 0,
  r1=  1.28, r2=  1.78, r3=  5.18, r4=  5.68,
  rk2= 50, rk3= 50,
 &end 


# pseudoatom 1:     LYS 1 HG2
# atom 2:           LYS 1 HB2

 &rst 
  iat= -1,  6, 
  igr1= 9, 10, 0,
  r1=  0.94, r2=  1.44, r3=  4.62, r4=  5.12,
  rk2= 50, rk3= 50,
 &end 


# pseudoatom 1:     LYS 1 HG2
# pseudoatom 2:     LYS 1 HD2

 &rst 
  iat= -1,  -1, 
  igr1= 9, 10, 0,
  igr2= 12, 13, 0,
  r1=  0.00, r2=  0.15, r3=  5.15, r4=  5.65,
  rk2= 50, rk3= 50,
 &end 


# pseudoatom 1:     LYS 1 HG2
# atom 2:           LYS 1 HE2

 &rst 
  iat= -1,  15, 
  igr1= 9, 10, 0,
  r1=  1.22, r2=  1.72, r3=  5.22, r4=  5.72,
  rk2= 50, rk3= 50,
 &end 


# pseudoatom 1:     LYS 1 HG2
# atom 2:           LYS 1 H

 &rst 
  iat= -1,  2, 
  igr1= 9, 10, 0,
  r1=  1.35, r2=  1.85, r3=  5.15, r4=  5.65,
  rk2= 50, rk3= 50,
 &end 


# pseudoatom 1:     LYS 1 HG2
# atom 2:           LYS 2 H

 &rst 
  iat= -1,  24, 
  igr1= 9, 10, 0,
  r1=  2.06, r2=  2.56, r3=  5.93, r4=  6.43,
  rk2= 50, rk3= 50,
 &end 


# pseudoatom 1:     LYS 1 HG2
# pseudoatom 2:     PHE 6 HD1

 &rst 
  iat= -1,  -1, 
  igr1= 9, 10, 0,
  igr2= 124, 132, 0,
  r1=  0.76, r2=  1.26, r3=  8.76, r4=  9.26,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           LYS 2 HA
# atom 2:           LYS 2 H

 &rst 
  iat= 26,  24, 
  r1=  1.66, r2=  2.16, r3=  3.56, r4=  4.06,
  rk2= 50, rk3= 50,
 &end 



# atom 1:           LYS 2 HA
# atom 2:           TRP 3 H

 &rst 
  iat= 26,  46, 
  r1=  1.93, r2=  2.43, r3=  3.83, r4=  4.33,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           LYS 2 HB2
# atom 2:           LYS 2 HA

 &rst 
  iat= 28,  26, 
  r1=  2.29, r2=  2.79, r3=  4.19, r4=  4.69,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           LYS 2 HB2
# atom 2:           LYS 2 HE2

 &rst 
  iat= 28,  37, 
  r1=  3.41, r2=  3.91, r3=  5.31, r4=  5.81,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           LYS 2 HB2
# atom 2:           LYS 2 H

 &rst 
  iat= 28,  24, 
  r1=  2.00, r2=  2.50, r3=  3.90, r4=  4.40,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           LYS 2 HB2
# pseudoatom 2:     TRP 3 HB2

 &rst 
  iat= 28,  -1, 
  igr2= 50, 51, 0,
  r1=  3.16, r2=  3.66, r3=  6.88, r4=  7.38,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           LYS 2 HB3
# atom 2:           LYS 2 HB2

 &rst 
  iat= 29,  28, 
  r1=  0.74, r2=  1.24, r3=  2.64, r4=  3.14,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           LYS 2 HB3
# atom 2:           LYS 2 H

 &rst 
  iat= 29,  24, 
  r1=  1.59, r2=  2.09, r3=  3.79, r4=  4.29,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           LYS 2 HB3
# pseudoatom 2:     TRP 3 HB2

 &rst 
  iat= 29,  -1, 
  igr2= 50, 51, 0,
  r1=  2.85, r2=  3.35, r3=  6.55, r4=  7.05,
  rk2= 50, rk3= 50,
 &end 




# pseudoatom 1:     LYS 2 HG2
# atom 2:           LYS 2 HA

 &rst 
  iat= -1,  26, 
  igr1= 31, 32, 0,
  r1=  1.69, r2=  2.19, r3=  5.75, r4=  6.25,
  rk2= 50, rk3= 50,
 &end 


# pseudoatom 1:     LYS 2 HG2
# pseudoatom 2:     LYS 2 HD2

 &rst 
  iat= -1,  -1, 
  igr1= 31, 32, 0,
  igr2= 34, 35, 0,
  r1=  0.00, r2=  0.12, r3=  5.24, r4=  5.74,
  rk2= 50, rk3= 50,
 &end 


# pseudoatom 1:     LYS 2 HG2
# atom 2:           LYS 2 HE2

 &rst 
  iat= -1,  37, 
  igr1= 31, 32, 0,
  r1=  1.44, r2=  1.94, r3=  5.22, r4=  5.72,
  rk2= 50, rk3= 50,
 &end 


# pseudoatom 1:     LYS 2 HG2
# atom 2:           LYS 2 H

 &rst 
  iat= -1,  24, 
  igr1= 31, 32, 0,
  r1=  1.19, r2=  1.69, r3=  5.00, r4=  5.50,
  rk2= 50, rk3= 50,
 &end 


# pseudoatom 1:     LYS 2 HG2
# atom 2:           TRP 3 H

 &rst 
  iat= -1,  46, 
  igr1= 31, 32, 0,
  r1=  2.81, r2=  3.31, r3=  7.30, r4=  7.80,
  rk2= 50, rk3= 50,
 &end 


# pseudoatom 1:     LYS 2 HG2
# atom 2:           LYS 1 HB3

 &rst 
  iat= -1,  7, 
  igr1= 31, 32, 0,
  r1=  1.86, r2=  2.36, r3=  5.54, r4=  6.04,
  rk2= 50, rk3= 50,
 &end 


# pseudoatom 1:     LYS 2 HG2
# atom 2:           LYS 2 HB2

 &rst 
  iat= -1,  28, 
  igr1= 31, 32, 0,
  r1=  1.09, r2=  1.59, r3=  4.77, r4=  5.27,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           LYS 2 H
# atom 2:           LYS 1 H

 &rst 
  iat= 24,  2, 
  r1=  2.16, r2=  2.66, r3=  4.06, r4=  4.56,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 3 HA
# atom 2:           LYS 2 H

 &rst 
  iat= 48,  24, 
  r1=  2.99, r2=  3.49, r3=  4.89, r4=  5.39,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 3 HA
# pseudoatom 2:     TRP 3 HB2

 &rst 
  iat= 48,  -1, 
  igr2= 50, 51, 0,
  r1=  0.61, r2=  1.11, r3=  4.32, r4=  4.82,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 3 HA
# atom 2:           TRP 3 H

 &rst 
  iat= 48,  46, 
  r1=  1.76, r2=  2.26, r3=  3.66, r4=  4.16,
  rk2= 50, rk3= 50,
 &end 


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

 &rst 
  iat= 48,  70, 
  r1=  1.33, r2=  1.83, r3=  3.23, r4=  3.73,
  rk2= 50, rk3= 50,
 &end 


# pseudoatom 1:     TRP 3 HB2
# atom 2:           LYS 2 H

 &rst 
  iat= -1,  24, 
  igr1= 50, 51, 0,
  r1=  0.00, r2=  0.00, r3=  7.96, r4=  8.46,
  rk2= 50, rk3= 50,
 &end 


# pseudoatom 1:     TRP 3 HB2
# atom 2:           TRP 3 HD1

 &rst 
  iat= -1,  54, 
  igr1= 50, 51, 0,
  r1=  1.02, r2=  1.52, r3=  4.79, r4=  5.29,
  rk2= 50, rk3= 50,
 &end 


# pseudoatom 1:     TRP 3 HB2
# atom 2:           TRP 3 HE3

 &rst 
  iat= -1,  65, 
  igr1= 50, 51, 0,
  r1=  0.61, r2=  1.11, r3=  4.49, r4=  4.99,
  rk2= 50, rk3= 50,
 &end 


# pseudoatom 1:     TRP 3 HB2
# atom 2:           TRP 3 H

 &rst 
  iat= -1,  46, 
  igr1= 50, 51, 0,
  r1=  0.99, r2=  1.49, r3=  4.69, r4=  5.19,
  rk2= 50, rk3= 50,
 &end 


# pseudoatom 1:     TRP 3 HB2
# atom 2:           TRP 3 HZ3

 &rst 
  iat= -1,  63, 
  igr1= 50, 51, 0,
  r1=  2.97, r2=  3.47, r3=  6.65, r4=  7.15,
  rk2= 50, rk3= 50,
 &end 


# pseudoatom 1:     TRP 3 HB2
# atom 2:           TRP 4 H

 &rst 
  iat= -1,  70, 
  igr1= 50, 51, 0,
  r1=  1.46, r2=  1.96, r3=  5.20, r4=  5.70,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 3 HD1
# atom 2:           LYS 2 H

 &rst 
  iat= 54,  24, 
  r1=  2.74, r2=  3.24, r3=  4.64, r4=  5.14,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 3 HD1
# atom 2:           TRP 3 HE1

 &rst 
  iat= 54,  56, 
  r1=  1.51, r2=  2.01, r3=  3.41, r4=  3.91,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 3 HE3
# atom 2:           LYS 2 H

 &rst 
  iat= 65,  24, 
  r1=  4.58, r2=  5.08, r3=  6.48, r4=  6.98,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 3 HE3
# atom 2:           PHE 6 H

 &rst 
  iat= 65,  116, 
  r1=  4.61, r2=  5.11, r3=  6.51, r4=  7.01,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 3 HH2
# atom 2:           TRP 3 HZ2

 &rst 
  iat= 61,  59, 
  r1=  1.57, r2=  2.07, r3=  3.47, r4=  3.97,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 3 H
# atom 2:           LYS 1 H

 &rst 
  iat= 46,  2, 
  r1=  3.68, r2=  4.18, r3=  5.58, r4=  6.08,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 3 H
# atom 2:           LYS 2 H

 &rst 
  iat= 46,  24, 
  r1=  1.61, r2=  2.11, r3=  3.51, r4=  4.01,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 3 H
# atom 2:           TRP 4 H

 &rst 
  iat= 46,  70, 
  r1=  3.04, r2=  3.54, r3=  4.94, r4=  5.44,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 3 H
# atom 2:           PHE 6 H

 &rst 
  iat= 46,  116, 
  r1=  2.52, r2=  3.02, r3=  4.42, r4=  4.92,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 3 HZ2
# atom 2:           TRP 3 HE1

 &rst 
  iat= 59,  56, 
  r1=  1.57, r2=  2.07, r3=  3.47, r4=  3.97,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 3 HZ3
# atom 2:           TRP 3 HE3

 &rst 
  iat= 63,  65, 
  r1=  1.48, r2=  1.98, r3=  3.38, r4=  3.88,
  rk2= 50, rk3= 50,
 &end 


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

 &rst 
  iat= 72,  70, 
  r1=  1.35, r2=  1.85, r3=  3.25, r4=  3.75,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 4 HA
# atom 2:           LYS 5 H

 &rst 
  iat= 72,  94, 
  r1=  2.25, r2=  2.75, r3=  4.15, r4=  4.65,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 4 HA
# atom 2:           PHE 6 H

 &rst 
  iat= 72,  116, 
  r1=  3.73, r2=  4.23, r3=  5.63, r4=  6.13,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 4 HB2
# atom 2:           TRP 3 HE3

 &rst 
  iat= 74,  65, 
  r1=  2.21, r2=  2.71, r3=  4.11, r4=  4.61,
  rk2= 50, rk3= 50,
 &end 


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

 &rst 
  iat= 74,  72, 
  r1=  1.98, r2=  2.48, r3=  3.88, r4=  4.38,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 4 HB2
# atom 2:           TRP 4 HB3

 &rst 
  iat= 74,  75, 
  r1=  0.88, r2=  1.38, r3=  2.78, r4=  3.28,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 4 HB2
# atom 2:           TRP 4 HE3

 &rst 
  iat= 74,  89, 
  r1=  1.89, r2=  2.39, r3=  3.79, r4=  4.29,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 4 HB2
# atom 2:           TRP 4 H

 &rst 
  iat= 74,  70, 
  r1=  1.92, r2=  2.42, r3=  3.82, r4=  4.32,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 4 HB2
# atom 2:           LYS 5 H

 &rst 
  iat= 74,  94, 
  r1=  2.10, r2=  2.60, r3=  4.00, r4=  4.50,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 4 HB2
# atom 2:           PHE 6 H

 &rst 
  iat= 74,  116, 
  r1=  2.83, r2=  3.33, r3=  4.73, r4=  5.23,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 4 HB3
# atom 2:           TRP 3 HE3

 &rst 
  iat= 75,  65, 
  r1=  2.17, r2=  2.67, r3=  4.07, r4=  4.57,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 4 HB3
# atom 2:           TRP 3 H

 &rst 
  iat= 75,  46, 
  r1=  2.91, r2=  3.41, r3=  4.81, r4=  5.31,
  rk2= 50, rk3= 50,
 &end 


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

 &rst 
  iat= 75,  72, 
  r1=  2.15, r2=  2.65, r3=  4.05, r4=  4.55,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 4 HB3
# atom 2:           TRP 4 HE3

 &rst 
  iat= 75,  89, 
  r1=  1.36, r2=  1.86, r3=  3.26, r4=  3.76,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 4 HB3
# atom 2:           TRP 4 H

 &rst 
  iat= 75,  70, 
  r1=  2.20, r2=  2.70, r3=  4.10, r4=  4.60,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 4 HB3
# atom 2:           LYS 5 H

 &rst 
  iat= 75,  94, 
  r1=  1.61, r2=  2.11, r3=  3.51, r4=  4.01,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 4 HB3
# atom 2:           PHE 6 H

 &rst 
  iat= 75,  116, 
  r1=  2.27, r2=  2.77, r3=  4.17, r4=  4.67,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 4 HD1
# atom 2:           TRP 4 HE1

 &rst 
  iat= 78,  80, 
  r1=  1.36, r2=  1.86, r3=  3.35, r4=  3.85,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 4 HE1
# atom 2:           TRP 4 HZ2

 &rst 
  iat= 80,  83, 
  r1=  1.63, r2=  2.13, r3=  3.69, r4=  4.19,
  rk2= 50, rk3= 50,
 &end 


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

 &rst 
  iat= 85,  83, 
  r1=  1.46, r2=  1.96, r3=  3.36, r4=  3.86,
  rk2= 50, rk3= 50,
 &end 


# atom 1:           TRP 4 HZ3
# atom 2:           TRP 4 HE3

 &rst 
  iat= 87,  89, 
  r1=  1.40, r2=  1.90, r3=  3.30, r4=  3.80,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 HA
# atom 2:           TRP 4 HE3

 &rst 
  iat= 96,  89, 
  r1=  4.12, r2=  4.62, r3=  6.02, r4=  6.52,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 HA
# atom 2:           LYS 5 H

 &rst 
  iat= 96,  94, 
  r1=  1.81, r2=  2.31, r3=  3.71, r4=  4.21,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 HA
# pseudoatom 2:     PHE 6 HD1

 &rst 
  iat= 96,  -1, 
  igr2= 124, 132, 0,
  r1=  2.21, r2=  2.71, r3=  8.43, r4=  8.93,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 HA
# atom 2:           PHE 6 H

 &rst 
  iat= 96,  116, 
  r1=  1.88, r2=  2.38, r3=  3.78, r4=  4.28,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 HB2
# atom 2:           TRP 4 HB3

 &rst 
  iat= 98,  75, 
  r1=  4.29, r2=  4.79, r3=  6.19, r4=  6.69,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 HB2
# atom 2:           TRP 4 HE3

 &rst 
  iat= 98,  89, 
  r1=  3.00, r2=  3.50, r3=  4.90, r4=  5.40,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 HB2
# atom 2:           TRP 4 HH2

 &rst 
  iat= 98,  85, 
  r1=  4.81, r2=  5.31, r3=  6.71, r4=  7.21,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 HB2
# atom 2:           TRP 4 HZ3

 &rst 
  iat= 98,  87, 
  r1=  3.27, r2=  3.77, r3=  5.17, r4=  5.67,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 HB2
# atom 2:           LYS 5 HA

 &rst 
  iat= 98,  96, 
  r1=  1.80, r2=  2.30, r3=  3.70, r4=  4.20,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 HB2
# atom 2:           LYS 5 HB3

 &rst 
  iat= 98,  99, 
  r1=  0.78, r2=  1.28, r3=  2.68, r4=  3.18,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 HB2
# pseudoatom 2:     LYS 5 HD2

 &rst 
  iat= 98,  -1, 
  igr2= 104, 105, 0,
  r1=  1.26, r2=  1.76, r3=  5.11, r4=  5.61,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 HB2
# atom 2:           LYS 5 H

 &rst 
  iat= 98,  94, 
  r1=  1.75, r2=  2.25, r3=  3.65, r4=  4.15,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 HB2
# pseudoatom 2:     PHE 6 HD1

 &rst 
  iat= 98,  -1, 
  igr2= 124, 132, 0,
  r1=  1.03, r2=  1.53, r3=  7.25, r4=  7.75,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 HB2
# atom 2:           PHE 6 H

 &rst 
  iat= 98,  116, 
  r1=  2.26, r2=  2.76, r3=  4.16, r4=  4.66,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 HB3
# atom 2:           TRP 4 HZ3

 &rst 
  iat= 99,  87, 
  r1=  4.12, r2=  4.62, r3=  6.02, r4=  6.52,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 HB3
# atom 2:           LYS 5 HA

 &rst 
  iat= 99,  96, 
  r1=  1.56, r2=  2.06, r3=  3.46, r4=  3.96,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 HB3
# atom 2:           LYS 5 HE2

 &rst 
  iat= 99,  107, 
  r1=  4.21, r2=  4.71, r3=  6.51, r4=  7.01,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 HB3
# atom 2:           LYS 5 H

 &rst 
  iat= 99,  94, 
  r1=  2.16, r2=  2.66, r3=  4.06, r4=  4.56,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 HB3
# atom 2:           PHE 6 HB2

 &rst 
  iat= 99,  120, 
  r1=  4.65, r2=  5.15, r3=  6.55, r4=  7.05,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 HB3
# atom 2:           PHE 6 H

 &rst 
  iat= 99,  116, 
  r1=  2.32, r2=  2.82, r3=  4.22, r4=  4.72,
  rk2= 50, rk3= 50,
 &end 

 
# pseudoatom 1:     LYS 5 HD2
# atom 2:           TRP 4 HE1

 &rst 
  iat= -1,  80, 
  igr1= 104, 105, 0,
  r1=  2.59, r2=  3.09, r3=  6.40, r4=  6.90,
  rk2= 50, rk3= 50,
 &end 

 
# pseudoatom 1:     LYS 5 HD2
# atom 2:           TRP 4 HH2

 &rst 
  iat= -1,  85, 
  igr1= 104, 105, 0,
  r1=  2.18, r2=  2.68, r3=  7.53, r4=  8.03,
  rk2= 50, rk3= 50,
 &end 

 
# pseudoatom 1:     LYS 5 HD2
# atom 2:           TRP 4 HZ2

 &rst 
  iat= -1,  83, 
  igr1= 104, 105, 0,
  r1=  1.89, r2=  2.39, r3=  6.19, r4=  6.69,
  rk2= 50, rk3= 50,
 &end 

 
# pseudoatom 1:     LYS 5 HD2
# atom 2:           LYS 5 HA

 &rst 
  iat= -1,  96, 
  igr1= 104, 105, 0,
  r1=  1.31, r2=  1.81, r3=  5.32, r4=  5.82,
  rk2= 50, rk3= 50,
 &end 

 
# pseudoatom 1:     LYS 5 HD2
# atom 2:           LYS 5 HB3

 &rst 
  iat= -1,  99, 
  igr1= 104, 105, 0,
  r1=  1.05, r2=  1.55, r3=  4.86, r4=  5.36,
  rk2= 50, rk3= 50,
 &end 

 
# pseudoatom 1:     LYS 5 HD2
# atom 2:           LYS 5 HE2

 &rst 
  iat= -1,  107, 
  igr1= 104, 105, 0,
  r1=  0.87, r2=  1.37, r3=  4.74, r4=  5.24,
  rk2= 50, rk3= 50,
 &end 

 
# pseudoatom 1:     LYS 5 HD2
# atom 2:           LYS 5 HE3

 &rst 
  iat= -1,  108, 
  igr1= 104, 105, 0,
  r1=  1.05, r2=  1.55, r3=  4.74, r4=  5.24,
  rk2= 50, rk3= 50,
 &end 

 
# pseudoatom 1:     LYS 5 HD2
# atom 2:           LYS 5 H

 &rst 
  iat= -1,  94, 
  igr1= 104, 105, 0,
  r1=  3.21, r2=  3.71, r3=  8.33, r4=  8.83,
  rk2= 50, rk3= 50,
 &end 

 
# pseudoatom 1:     LYS 5 HD2
# atom 2:           TRP 4 HZ3

 &rst 
  iat= -1,  87, 
  igr1= 104, 105, 0,
  r1=  0.00, r2=  0.00, r3=  6.76, r4=  7.26,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 HE2
# atom 2:           TRP 4 HE1

 &rst 
  iat= 107,  80, 
  r1=  3.17, r2=  3.67, r3=  5.07, r4=  5.57,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 HE2
# atom 2:           TRP 4 HH2

 &rst 
  iat= 107,  85, 
  r1=  3.66, r2=  4.16, r3=  5.56, r4=  6.06,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 HE2
# atom 2:           TRP 4 HZ2

 &rst 
  iat= 107,  83, 
  r1=  2.53, r2=  3.03, r3=  4.43, r4=  4.93,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 HE3
# atom 2:           TRP 4 HE1

 &rst 
  iat= 108,  80, 
  r1=  2.42, r2=  2.92, r3=  4.32, r4=  4.82,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 HE3
# atom 2:           TRP 4 HH2

 &rst 
  iat= 108,  85, 
  r1=  2.91, r2=  3.41, r3=  4.81, r4=  5.31,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 HE3
# atom 2:           TRP 4 HZ2

 &rst 
  iat= 108,  83, 
  r1=  2.11, r2=  2.61, r3=  4.01, r4=  4.51,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 HE3
# atom 2:           LYS 5 HE2

 &rst 
  iat= 108,  107, 
  r1=  0.92, r2=  1.42, r3=  2.82, r4=  3.32,
  rk2= 50, rk3= 50,
 &end 

 
# pseudoatom 1:     LYS 5 HG2
# atom 2:           TRP 4 HE1

 &rst 
  iat= -1,  80, 
  igr1= 101, 102, 0,
  r1=  1.88, r2=  2.38, r3=  6.05, r4=  6.55,
  rk2= 50, rk3= 50,
 &end 

 
# pseudoatom 1:     LYS 5 HG2
# atom 2:           TRP 4 HE3

 &rst 
  iat= -1,  89, 
  igr1= 101, 102, 0,
  r1=  2.59, r2=  3.09, r3=  6.40, r4=  6.90,
  rk2= 50, rk3= 50,
 &end 

 
# pseudoatom 1:     LYS 5 HG2
# atom 2:           TRP 4 HH2

 &rst 
  iat= -1,  85, 
  igr1= 101, 102, 0,
  r1=  3.04, r2=  3.54, r3=  7.31, r4=  7.81,
  rk2= 50, rk3= 50,
 &end 

 
# pseudoatom 1:     LYS 5 HG2
# atom 2:           TRP 4 HZ2

 &rst 
  iat= -1,  83, 
  igr1= 101, 102, 0,
  r1=  2.09, r2=  2.59, r3=  6.05, r4=  6.55,
  rk2= 50, rk3= 50,
 &end 

 
# pseudoatom 1:     LYS 5 HG2
# atom 2:           TRP 4 HZ3

 &rst 
  iat= -1,  87, 
  igr1= 101, 102, 0,
  r1=  3.96, r2=  4.46, r3=  7.97, r4=  8.47,
  rk2= 50, rk3= 50,
 &end 

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

 &rst 
  iat= -1,  96, 
  igr1= 101, 102, 0,
  r1=  0.98, r2=  1.48, r3=  4.98, r4=  5.48,
  rk2= 50, rk3= 50,
 &end 

 
# pseudoatom 1:     LYS 5 HG2
# atom 2:           LYS 5 HB2

 &rst 
  iat= -1,  98, 
  igr1= 101, 102, 0,
  r1=  0.62, r2=  1.12, r3=  4.48, r4=  4.98,
  rk2= 50, rk3= 50,
 &end 

 
# pseudoatom 1:     LYS 5 HG2
# atom 2:           LYS 5 HB3

 &rst 
  iat= -1,  99, 
  igr1= 101, 102, 0,
  r1=  0.72, r2=  1.22, r3=  4.50, r4=  5.00,
  rk2= 50, rk3= 50,
 &end 

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

 &rst 
  iat= -1,  -1, 
  igr1= 101, 102, 0,
  igr2= 104, 105, 0,
  r1=  0.09, r2=  0.59, r3=  5.90, r4=  6.40,
  rk2= 50, rk3= 50,
 &end 

 
# pseudoatom 1:     LYS 5 HG2
# atom 2:           LYS 5 HE2

 &rst 
  iat= -1,  107, 
  igr1= 101, 102, 0,
  r1=  1.34, r2=  1.84, r3=  5.35, r4=  5.85,
  rk2= 50, rk3= 50,
 &end 

 
# pseudoatom 1:     LYS 5 HG2
# atom 2:           LYS 5 HE3

 &rst 
  iat= -1,  108, 
  igr1= 101, 102, 0,
  r1=  1.38, r2=  1.88, r3=  5.11, r4=  5.61,
  rk2= 50, rk3= 50,
 &end 

 
# pseudoatom 1:     LYS 5 HG2
# atom 2:           LYS 5 H

 &rst 
  iat= -1,  94, 
  igr1= 101, 102, 0,
  r1=  1.22, r2=  1.72, r3=  4.91, r4=  5.41,
  rk2= 50, rk3= 50,
 &end 

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

 &rst 
  iat= -1,  -1, 
  igr1= 101, 102, 0,
  igr2= 124, 132, 0,
  r1=  1.28, r2=  1.78, r3=  9.45, r4=  9.95,
  rk2= 50, rk3= 50,
 &end 

 
# pseudoatom 1:     LYS 5 HG2
# atom 2:           PHE 6 H

 &rst 
  iat= -1,  116, 
  igr1= 101, 102, 0,
  r1=  0.00, r2=  0.00, r3=  5.87, r4=  6.37,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 H
# atom 2:           TRP 4 HE3

 &rst 
  iat= 94,  89, 
  r1=  1.67, r2=  2.17, r3=  3.57, r4=  4.07,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 H
# atom 2:           TRP 4 H

 &rst 
  iat= 94,  70, 
  r1=  3.81, r2=  4.31, r3=  5.71, r4=  6.21,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 H
# atom 2:           TRP 4 HZ3

 &rst 
  iat= 94,  87, 
  r1=  3.66, r2=  4.16, r3=  5.56, r4=  6.06,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           LYS 5 H
# atom 2:           PHE 6 H

 &rst 
  iat= 94,  116, 
  r1=  1.68, r2=  2.18, r3=  3.58, r4=  4.08,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           PHE 6 HA
# atom 2:           LYS 1 H

 &rst 
  iat= 118,  2, 
  r1=  1.51, r2=  2.01, r3=  3.41, r4=  3.91,
  rk2= 50, rk3= 50,
 &end 

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

 &rst 
  iat= 118,  120, 
  r1=  1.67, r2=  2.17, r3=  3.57, r4=  4.07,
  rk2= 50, rk3= 50,
 &end 

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

 &rst 
  iat= 118,  121, 
  r1=  1.62, r2=  2.12, r3=  3.52, r4=  4.02,
  rk2= 50, rk3= 50,
 &end 

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

 &rst 
  iat= 118,  -1, 
  igr2= 124, 132, 0,
  r1=  0.00, r2=  0.00, r3=  5.61, r4=  6.11,
  rk2= 50, rk3= 50,
 &end 

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

 &rst 
  iat= 118,  116, 
  r1=  1.76, r2=  2.26, r3=  3.66, r4=  4.16,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           PHE 6 HB2
# atom 2:           LYS 1 H

 &rst 
  iat= 120,  2, 
  r1=  1.86, r2=  2.36, r3=  3.76, r4=  4.26,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           PHE 6 HB2
# atom 2:           LYS 2 H

 &rst 
  iat= 120,  24, 
  r1=  2.47, r2=  2.97, r3=  4.37, r4=  4.87,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           PHE 6 HB2
# atom 2:           TRP 3 HE3

 &rst 
  iat= 120,  65, 
  r1=  2.49, r2=  2.99, r3=  4.39, r4=  4.89,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           PHE 6 HB2
# atom 2:           TRP 3 H

 &rst 
  iat= 120,  46, 
  r1=  1.85, r2=  2.35, r3=  3.75, r4=  4.25,
  rk2= 50, rk3= 50,
 &end 

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

 &rst 
  iat= 120,  121, 
  r1=  1.02, r2=  1.52, r3=  2.92, r4=  3.42,
  rk2= 50, rk3= 50,
 &end 

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

 &rst 
  iat= 120,  -1, 
  igr2= 124, 132, 0,
  r1=  0.00, r2=  0.00, r3=  5.45, r4=  5.95,
  rk2= 50, rk3= 50,
 &end 

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

 &rst 
  iat= 120,  -1, 
  igr2= 126, 130, 0,
  r1=  0.00, r2=  0.00, r3=  8.24, r4=  8.74,
  rk2= 50, rk3= 50,
 &end 

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

 &rst 
  iat= 120,  116, 
  r1=  1.53, r2=  2.03, r3=  3.43, r4=  3.93,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           PHE 6 HB3
# atom 2:           LYS 1 HA

 &rst 
  iat= 121,  4, 
  r1=  4.04, r2=  4.54, r3=  5.94, r4=  6.44,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           PHE 6 HB3
# atom 2:           LYS 1 H

 &rst 
  iat= 121,  2, 
  r1=  1.43, r2=  1.93, r3=  3.33, r4=  3.83,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           PHE 6 HB3
# atom 2:           LYS 2 H

 &rst 
  iat= 121,  24, 
  r1=  2.52, r2=  3.02, r3=  4.42, r4=  4.92,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           PHE 6 HB3
# atom 2:           TRP 3 HE3

 &rst 
  iat= 121,  65, 
  r1=  3.18, r2=  3.68, r3=  5.08, r4=  5.58,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           PHE 6 HB3
# atom 2:           TRP 3 H

 &rst 
  iat= 121,  46, 
  r1=  2.34, r2=  2.84, r3=  4.24, r4=  4.74,
  rk2= 50, rk3= 50,
 &end 

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

 &rst 
  iat= 121,  -1, 
  igr2= 124, 132, 0,
  r1=  0.00, r2=  0.00, r3=  5.61, r4=  6.11,
  rk2= 50, rk3= 50,
 &end 

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

 &rst 
  iat= 121,  116, 
  r1=  1.94, r2=  2.44, r3=  3.84, r4=  4.34,
  rk2= 50, rk3= 50,
 &end 

 
# pseudoatom 1:     PHE 6 HD1
# atom 2:           LYS 1 H

 &rst 
  iat= -1,  2, 
  igr1= 124, 132, 0,
  r1=  0.72, r2=  1.22, r3=  6.94, r4=  7.44,
  rk2= 50, rk3= 50,
 &end 

 
# pseudoatom 1:     PHE 6 HD1
# atom 2:           TRP 3 HE3

 &rst 
  iat= -1,  65, 
  igr1= 124, 132, 0,
  r1=  0.00, r2=  0.18, r3=  5.90, r4=  6.40,
  rk2= 50, rk3= 50,
 &end 

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

 &rst 
  iat= -1,  116, 
  igr1= 124, 132, 0,
  r1=  0.00, r2=  0.19, r3=  5.91, r4=  6.41,
  rk2= 50, rk3= 50,
 &end 

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

 &rst 
  iat= -1,  116, 
  igr1= 126, 130, 0,
  r1=  2.93, r2=  3.43, r3=  9.15, r4=  9.65,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           PHE 6 H
# atom 2:           LYS 1 H

 &rst 
  iat= 116,  2, 
  r1=  2.66, r2=  3.16, r3=  4.56, r4=  5.06,
  rk2= 50, rk3= 50,
 &end 

 
# atom 1:           PHE 6 H
# atom 2:           LYS 2 H

 &rst 
  iat= 116,  24, 
  r1=  3.26, r2=  3.76, r3=  5.16, r4=  5.66,
  rk2= 50, rk3= 50,
 &end 
#
#
#######################  5 torsional restraints  ######################
#
#
# torsion r1    N,    CA,    CB,    CG,
#               1,     3,     5,     8,
# 

 &rst iat= 1, 3, 5, 8, 
  r1= -90, r2= -80, r3= -40, r4= -30,
  rk2= 50, rk3= 50,
 &end
#
#
# torsion r2    N,    CA,    CB,    CG,
#              23,     25,   27,    30,
# 

 &rst iat= 23,     25,   27,    30,
  r1= -90, r2= -80, r3= -40, r4= -30,
  rk2= 50, rk3= 50,
 &end

# torsion w4    N,    CA,    CB,    CG,
#              69,    71,    73,    76,
# 

 &rst iat=  69,    71,    73,    76,
  r1= 150, r2= 160, r3= 200, r4= 210,
  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,
#              93,    95,    97,   100,
# 

 &rst iat= 93,    95,    97,   100,
  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 = 10., rk3=10.,  &end
#
#  chirality for residue 1 atoms:  CB CD HG2 HG3
 &rst iat=5,11,9,10, &end
#
#  chirality for residue 1 atoms:  CD NZ HE2 HE3
 &rst iat=11,17,15,16, &end
#
#  chirality for residue 1 atoms:  CG CE HD2 HD3
 &rst iat=8,14,12,13, &end
#
#  chirality for residue 1 atoms:  N C HA CB
 &rst iat=1,21,4,5, &end
#
#  chirality for residue 2 atoms:  CA CG HB2 HB3
 &rst iat=25,30,28,29, &end
#
#  chirality for residue 2 atoms:  CB CD HG2 HG3
 &rst iat=27,33,31,32, &end
#
#  chirality for residue 2 atoms:  CD NZ HE2 HE3
 &rst iat=33,39,37,38, &end
#
#  chirality for residue 2 atoms:  CG CE HD2 HD3
 &rst iat=30,36,34,35, &end
#
#  chirality for residue 2 atoms:  N C HA CB
 &rst iat=23,43,26,27, &end
#
#  chirality for residue 3 atoms:  CA CG HB2 HB3
 &rst iat=47,52,50,51, &end
#
#  chirality for residue 3 atoms:  N C HA CB
 &rst iat=45,67,48,49, &end
#
#  chirality for residue 4 atoms:  CA CG HB2 HB3
 &rst iat=71,76,74,75, &end
#
#  chirality for residue 4 atoms:  N C HA CB
 &rst iat=69,91,72,73, &end
#
#  chirality for residue 5 atoms:  CA CG HB2 HB3
 &rst iat=95,100,98,99, &end
#
#  chirality for residue 5 atoms:  CB CD HG2 HG3
 &rst iat=97,103,101,102, &end
#
#  chirality for residue 5 atoms:  CD NZ HE2 HE3
 &rst iat=103,109,107,108, &end
#
#  chirality for residue 5 atoms:  CG CE HD2 HD3
 &rst iat=100,106,104,105, &end
#
#  chirality for residue 5 atoms:  N C HA CB
 &rst iat=93,113,96,97, &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=25,23,21,3, &end
#
#  trans-omega constraint for residue 3
 &rst iat=47,45,43,25, &end
#
#  trans-omega constraint for residue 4
 &rst iat=71,69,67,47, &end
#
#  trans-omega constraint for residue 5
 &rst iat=95,93,91,71, &end
#
#  trans-omega constraint for residue 6
 &rst iat=117,115,113,95, &end



  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H    LYS   1           HN       LYS   1  -2.537  -1.978   0.155
    2    HA   LYS   1           HA       LYS   1  -3.227  -2.635   2.607
    3   1HB   LYS   1          HB2       LYS   1  -1.538  -4.682   1.100
    4   2HB   LYS   1          HB3       LYS   1  -2.960  -4.869   2.071
    5   1HG   LYS   1          HG2       LYS   1  -4.321  -3.643   0.331
    6   2HG   LYS   1          HG3       LYS   1  -2.880  -3.657  -0.710
    7   1HD   LYS   1          HD2       LYS   1  -2.842  -6.154  -0.579
    8   2HD   LYS   1          HD3       LYS   1  -4.329  -6.101   0.398
    9   1HE   LYS   1          HE2       LYS   1  -5.473  -4.900  -1.474
   10   2HE   LYS   1          HE3       LYS   1  -3.998  -5.055  -2.447
   11   1HZ   LYS   1          1HZ       LYS   1  -5.610  -7.268  -1.387
   12   2HZ   LYS   1          2HZ       LYS   1  -5.555  -6.768  -2.957
   13   3HZ   LYS   1          3HZ       LYS   1  -4.218  -7.435  -2.258
   14    H    LYS   2           HN       LYS   2   0.179  -2.964   1.554
   15    HA   LYS   2           HA       LYS   2   1.101  -3.020   4.360
   16   1HB   LYS   2          HB2       LYS   2   1.650  -4.890   2.003
   17   2HB   LYS   2          HB3       LYS   2   2.748  -4.722   3.341
   18   1HG   LYS   2          HG2       LYS   2   0.941  -5.354   4.940
   19   2HG   LYS   2          HG3       LYS   2  -0.166  -5.573   3.570
   20   1HD   LYS   2          HD2       LYS   2   1.305  -7.338   2.649
   21   2HD   LYS   2          HD3       LYS   2   2.424  -7.121   4.016
   22   1HE   LYS   2          HE2       LYS   2   0.613  -7.726   5.593
   23   2HE   LYS   2          HE3       LYS   2  -0.505  -7.943   4.232
   24   1HZ   LYS   2          1HZ       LYS   2   0.916  -9.684   3.428
   25   2HZ   LYS   2          2HZ       LYS   2   1.952  -9.483   4.695
   26   3HZ   LYS   2          3HZ       LYS   2   0.413 -10.011   4.964
   27    H    TRP   3           HN       TRP   3   1.372  -1.239   1.394
   28    HA   TRP   3           HA       TRP   3   3.864  -0.056   2.352
   29   1HB   TRP   3          HB2       TRP   3   4.500  -0.335  -0.322
   30   2HB   TRP   3          HB3       TRP   3   5.198  -1.242   1.003
   31    HD1  TRP   3           HD1      TRP   3   4.718  -3.762   1.199
   32    HE1  TRP   3           HE1      TRP   3   3.434  -5.501  -0.130
   33    HE3  TRP   3           HE3      TRP   3   2.528  -0.669  -2.273
   34    HZ2  TRP   3           HZ2      TRP   3   1.433  -5.535  -2.224
   35    HZ3  TRP   3           HZ3      TRP   3   0.770  -1.579  -3.767
   36    HH2  TRP   3           HH2      TRP   3   0.238  -3.995  -3.776
   37    H    TRP   4           HN       TRP   4   3.961   2.052   1.770
   38    HA   TRP   4           HA       TRP   4   3.149   4.081   1.301
   39   1HB   TRP   4          HB2       TRP   4   3.682   3.087  -1.012
   40   2HB   TRP   4          HB3       TRP   4   1.984   2.849  -1.205
   41    HD1  TRP   4           HD1      TRP   4   4.194   5.827   0.012
   42    HE1  TRP   4           HE1      TRP   4   3.618   7.952  -1.252
   43    HE3  TRP   4           HE3      TRP   4   0.527   3.967  -2.975
   44    HZ2  TRP   4           HZ2      TRP   4   1.830   8.749  -3.404
   45    HZ3  TRP   4           HZ3      TRP   4  -0.587   5.416  -4.673
   46    HH2  TRP   4           HH2      TRP   4   0.087   7.803  -4.911
   47    H    LYS   5           HN       LYS   5   0.488   4.474  -0.297
   48    HA   LYS   5           HA       LYS   5  -1.270   4.329   2.035
   49   1HB   LYS   5          HB2       LYS   5  -2.011   5.379  -0.704
   50   2HB   LYS   5          HB3       LYS   5  -2.800   5.551   0.853
   51   1HG   LYS   5          HG2       LYS   5  -0.787   6.953   1.631
   52   2HG   LYS   5          HG3       LYS   5   0.004   6.634   0.086
   53   1HD   LYS   5          HD2       LYS   5  -2.137   7.782  -0.933
   54   2HD   LYS   5          HD3       LYS   5  -2.265   8.520   0.664
   55   1HE   LYS   5          HE2       LYS   5  -0.020   9.648   0.335
   56   2HE   LYS   5          HE3       LYS   5   0.229   8.631  -1.098
   57   1HZ   LYS   5          1HZ       LYS   5  -0.474  10.824  -1.641
   58   2HZ   LYS   5          2HZ       LYS   5  -1.607   9.728  -2.124
   59   3HZ   LYS   5          3HZ       LYS   5  -1.870  10.646  -0.781
   60    H    PHE   6           HN       PHE   6  -0.493   1.886   0.911
   61    HA   PHE   6           HA       PHE   6  -3.065   0.631   0.060
   62   1HB   PHE   6          HB2       PHE   6  -0.338  -0.170  -0.998
   63   2HB   PHE   6          HB3       PHE   6  -1.858  -0.833  -1.443
   64    HD1  PHE   6           HD1      PHE   6  -3.678   1.325  -2.007
   65    HD2  PHE   6           HD2      PHE   6   0.506   0.881  -2.965
   66    HE1  PHE   6           HE1      PHE   6  -3.982   2.753  -4.003
   67    HE2  PHE   6           HE2      PHE   6   0.179   2.271  -4.991
   68    HZ   PHE   6           HZ       PHE   6  -2.058   3.222  -5.506
  Start of MODEL    2
    1    H    LYS   1           HN       LYS   1  -2.394  -2.082   0.060
    2    HA   LYS   1           HA       LYS   1  -3.263  -2.484   2.571
    3   1HB   LYS   1          HB2       LYS   1  -1.521  -4.608   1.234
    4   2HB   LYS   1          HB3       LYS   1  -2.909  -4.764   2.271
    5   1HG   LYS   1          HG2       LYS   1  -4.410  -3.879   0.510
    6   2HG   LYS   1          HG3       LYS   1  -3.016  -3.736  -0.587
    7   1HD   LYS   1          HD2       LYS   1  -2.599  -6.172  -0.390
    8   2HD   LYS   1          HD3       LYS   1  -4.004  -6.326   0.689
    9   1HE   LYS   1          HE2       LYS   1  -5.484  -5.505  -1.108
   10   2HE   LYS   1          HE3       LYS   1  -4.086  -5.312  -2.184
   11   1HZ   LYS   1          1HZ       LYS   1  -5.016  -7.844  -1.025
   12   2HZ   LYS   1          2HZ       LYS   1  -5.239  -7.356  -2.585
   13   3HZ   LYS   1          3HZ       LYS   1  -3.718  -7.663  -2.026
   14    H    LYS   2           HN       LYS   2   0.169  -2.814   1.590
   15    HA   LYS   2           HA       LYS   2   1.036  -2.866   4.420
   16   1HB   LYS   2          HB2       LYS   2   1.638  -4.732   2.071
   17   2HB   LYS   2          HB3       LYS   2   2.612  -4.641   3.506
   18   1HG   LYS   2          HG2       LYS   2   0.662  -5.269   4.915
   19   2HG   LYS   2          HG3       LYS   2  -0.349  -5.352   3.460
   20   1HD   LYS   2          HD2       LYS   2   1.123  -7.135   2.541
   21   2HD   LYS   2          HD3       LYS   2   2.071  -7.103   4.047
   22   1HE   LYS   2          HE2       LYS   2   0.041  -7.679   5.339
   23   2HE   LYS   2          HE3       LYS   2  -0.918  -7.675   3.847
   24   1HZ   LYS   2          1HZ       LYS   2   0.432  -9.471   3.046
   25   2HZ   LYS   2          2HZ       LYS   2   1.318  -9.482   4.437
   26   3HZ   LYS   2          3HZ       LYS   2  -0.284  -9.874   4.475
   27    H    TRP   3           HN       TRP   3   1.469  -1.217   1.389
   28    HA   TRP   3           HA       TRP   3   3.943  -0.012   2.359
   29   1HB   TRP   3          HB2       TRP   3   4.697  -0.501  -0.253
   30   2HB   TRP   3          HB3       TRP   3   5.320  -1.316   1.166
   31    HD1  TRP   3           HD1      TRP   3   4.720  -3.806   1.561
   32    HE1  TRP   3           HE1      TRP   3   3.488  -5.617   0.283
   33    HE3  TRP   3           HE3      TRP   3   2.865  -0.949  -2.264
   34    HZ2  TRP   3           HZ2      TRP   3   1.572  -5.753  -1.890
   35    HZ3  TRP   3           HZ3      TRP   3   1.088  -1.902  -3.732
   36    HH2  TRP   3           HH2      TRP   3   0.477  -4.291  -3.588
   37    H    TRP   4           HN       TRP   4   3.945   2.079   1.754
   38    HA   TRP   4           HA       TRP   4   3.082   4.056   1.165
   39   1HB   TRP   4          HB2       TRP   4   3.512   3.015  -1.204
   40   2HB   TRP   4          HB3       TRP   4   1.814   2.800  -1.278
   41    HD1  TRP   4           HD1      TRP   4   4.158   5.766  -0.366
   42    HE1  TRP   4           HE1      TRP   4   3.412   7.864  -1.591
   43    HE3  TRP   4           HE3      TRP   4   0.073   3.863  -2.689
   44    HZ2  TRP   4           HZ2      TRP   4   1.336   8.608  -3.497
   45    HZ3  TRP   4           HZ3      TRP   4  -1.279   5.269  -4.257
   46    HH2  TRP   4           HH2      TRP   4  -0.620   7.632  -4.691
   47    H    LYS   5           HN       LYS   5   0.350   4.529  -0.086
   48    HA   LYS   5           HA       LYS   5  -1.196   4.243   2.331
   49   1HB   LYS   5          HB2       LYS   5  -2.278   5.047  -0.388
   50   2HB   LYS   5          HB3       LYS   5  -2.973   5.296   1.190
   51   1HG   LYS   5          HG2       LYS   5  -0.938   6.816   1.734
   52   2HG   LYS   5          HG3       LYS   5  -0.295   6.463   0.131
   53   1HD   LYS   5          HD2       LYS   5  -2.562   7.492  -0.711
   54   2HD   LYS   5          HD3       LYS   5  -2.563   8.282   0.869
   55   1HE   LYS   5          HE2       LYS   5  -0.353   9.426   0.288
   56   2HE   LYS   5          HE3       LYS   5  -0.286   8.415  -1.168
   57   1HZ   LYS   5          1HZ       LYS   5  -1.068  10.592  -1.618
   58   2HZ   LYS   5          2HZ       LYS   5  -2.266   9.499  -1.927
   59   3HZ   LYS   5          3HZ       LYS   5  -2.325  10.424  -0.563
   60    H    PHE   6           HN       PHE   6  -0.561   2.050  -0.087
   61    HA   PHE   6           HA       PHE   6  -3.036   0.585  -0.331
   62   1HB   PHE   6          HB2       PHE   6  -0.196  -0.261  -0.947
   63   2HB   PHE   6          HB3       PHE   6  -1.637  -0.959  -1.595
   64    HD1  PHE   6           HD1      PHE   6   0.987   0.631  -2.776
   65    HD2  PHE   6           HD2      PHE   6  -3.284   1.218  -2.567
   66    HE1  PHE   6           HE1      PHE   6   1.055   1.918  -4.891
   67    HE2  PHE   6           HE2      PHE   6  -3.201   2.524  -4.670
   68    HZ   PHE   6           HZ       PHE   6  -1.036   2.867  -5.843
  Start of MODEL    3
    1    H    LYS   1           HN       LYS   1  -2.402  -2.050   0.038
    2    HA   LYS   1           HA       LYS   1  -3.281  -2.560   2.504
    3   1HB   LYS   1          HB2       LYS   1  -1.471  -4.636   1.185
    4   2HB   LYS   1          HB3       LYS   1  -2.929  -4.822   2.110
    5   1HG   LYS   1          HG2       LYS   1  -4.285  -3.818   0.285
    6   2HG   LYS   1          HG3       LYS   1  -2.817  -3.656  -0.700
    7   1HD   LYS   1          HD2       LYS   1  -2.467  -6.101  -0.613
    8   2HD   LYS   1          HD3       LYS   1  -3.967  -6.291   0.314
    9   1HE   LYS   1          HE2       LYS   1  -3.779  -5.041  -2.463
   10   2HE   LYS   1          HE3       LYS   1  -4.202  -6.734  -2.153
   11   1HZ   LYS   1          1HZ       LYS   1  -6.096  -5.989  -0.926
   12   2HZ   LYS   1          2HZ       LYS   1  -5.708  -4.408  -1.190
   13   3HZ   LYS   1          3HZ       LYS   1  -6.131  -5.376  -2.457
   14    H    LYS   2           HN       LYS   2   0.158  -2.810   1.595
   15    HA   LYS   2           HA       LYS   2   0.998  -2.809   4.438
   16   1HB   LYS   2          HB2       LYS   2   1.525  -4.782   2.170
   17   2HB   LYS   2          HB3       LYS   2   2.650  -4.577   3.479
   18   1HG   LYS   2          HG2       LYS   2   0.879  -5.122   5.137
   19   2HG   LYS   2          HG3       LYS   2  -0.280  -5.339   3.811
   20   1HD   LYS   2          HD2       LYS   2   1.087  -7.179   2.890
   21   2HD   LYS   2          HD3       LYS   2   2.264  -6.971   4.209
   22   1HE   LYS   2          HE2       LYS   2   0.508  -7.475   5.870
   23   2HE   LYS   2          HE3       LYS   2  -0.687  -7.649   4.569
   24   1HZ   LYS   2          1HZ       LYS   2   0.587  -9.477   3.724
   25   2HZ   LYS   2          2HZ       LYS   2   1.704  -9.314   4.927
   26   3HZ   LYS   2          3HZ       LYS   2   0.157  -9.754   5.292
   27    H    TRP   3           HN       TRP   3   1.454  -1.208   1.392
   28    HA   TRP   3           HA       TRP   3   3.926   0.005   2.360
   29   1HB   TRP   3          HB2       TRP   3   4.710  -0.532  -0.228
   30   2HB   TRP   3          HB3       TRP   3   5.295  -1.345   1.208
   31    HD1  TRP   3           HD1      TRP   3   4.691  -3.830   1.592
   32    HE1  TRP   3           HE1      TRP   3   3.415  -5.625   0.331
   33    HE3  TRP   3           HE3      TRP   3   2.885  -0.965  -2.250
   34    HZ2  TRP   3           HZ2      TRP   3   1.513  -5.746  -1.858
   35    HZ3  TRP   3           HZ3      TRP   3   1.142  -1.911  -3.759
   36    HH2  TRP   3           HH2      TRP   3   0.477  -4.286  -3.593
   37    H    TRP   4           HN       TRP   4   3.939   2.092   1.728
   38    HA   TRP   4           HA       TRP   4   3.087   4.064   1.106
   39   1HB   TRP   4          HB2       TRP   4   3.500   3.018  -1.248
   40   2HB   TRP   4          HB3       TRP   4   1.804   2.779  -1.317
   41    HD1  TRP   4           HD1      TRP   4   4.103   5.793  -0.436
   42    HE1  TRP   4           HE1      TRP   4   3.300   7.869  -1.662
   43    HE3  TRP   4           HE3      TRP   4   0.037   3.791  -2.715
   44    HZ2  TRP   4           HZ2      TRP   4   1.186   8.562  -3.549
   45    HZ3  TRP   4           HZ3      TRP   4  -1.359   5.163  -4.272
   46    HH2  TRP   4           HH2      TRP   4  -0.760   7.539  -4.719
   47    H    LYS   5           HN       LYS   5   0.333   4.564  -0.092
   48    HA   LYS   5           HA       LYS   5  -1.189   4.287   2.334
   49   1HB   LYS   5          HB2       LYS   5  -2.338   4.932  -0.397
   50   2HB   LYS   5          HB3       LYS   5  -3.027   5.224   1.182
   51   1HG   LYS   5          HG2       LYS   5  -1.077   6.877   1.612
   52   2HG   LYS   5          HG3       LYS   5  -0.449   6.490   0.008
   53   1HD   LYS   5          HD2       LYS   5  -2.842   7.292  -0.787
   54   2HD   LYS   5          HD3       LYS   5  -2.829   8.177   0.737
   55   1HE   LYS   5          HE2       LYS   5  -0.794   9.491  -0.039
   56   2HE   LYS   5          HE3       LYS   5  -0.656   8.365  -1.405
   57   1HZ   LYS   5          1HZ       LYS   5  -2.894  10.185  -0.905
   58   2HZ   LYS   5          2HZ       LYS   5  -1.687  10.403  -2.008
   59   3HZ   LYS   5          3HZ       LYS   5  -2.755   9.159  -2.187
   60    H    PHE   6           HN       PHE   6  -0.548   2.050  -0.093
   61    HA   PHE   6           HA       PHE   6  -3.013   0.590  -0.298
   62   1HB   PHE   6          HB2       PHE   6  -0.190  -0.297  -0.946
   63   2HB   PHE   6          HB3       PHE   6  -1.655  -0.946  -1.591
   64    HD1  PHE   6           HD1      PHE   6   0.971   0.445  -2.857
   65    HD2  PHE   6           HD2      PHE   6  -3.215   1.417  -2.452
   66    HE1  PHE   6           HE1      PHE   6   1.055   1.704  -4.986
   67    HE2  PHE   6           HE2      PHE   6  -3.113   2.698  -4.569
   68    HZ   PHE   6           HZ       PHE   6  -0.987   2.828  -5.850
  Start of MODEL    4
    1    H    LYS   1           HN       LYS   1  -2.559  -1.993   0.217
    2    HA   LYS   1           HA       LYS   1  -3.191  -2.538   2.737
    3   1HB   LYS   1          HB2       LYS   1  -1.686  -4.654   1.121
    4   2HB   LYS   1          HB3       LYS   1  -2.964  -4.802   2.276
    5   1HG   LYS   1          HG2       LYS   1  -4.575  -3.673   0.764
    6   2HG   LYS   1          HG3       LYS   1  -3.310  -3.583  -0.482
    7   1HD   LYS   1          HD2       LYS   1  -3.132  -6.035  -0.527
    8   2HD   LYS   1          HD3       LYS   1  -4.336  -6.167   0.776
    9   1HE   LYS   1          HE2       LYS   1  -6.022  -5.073  -0.663
   10   2HE   LYS   1          HE3       LYS   1  -4.829  -4.942  -1.971
   11   1HZ   LYS   1          1HZ       LYS   1  -4.700  -7.319  -2.013
   12   2HZ   LYS   1          2HZ       LYS   1  -5.788  -7.448  -0.780
   13   3HZ   LYS   1          3HZ       LYS   1  -6.260  -6.833  -2.235
   14    H    LYS   2           HN       LYS   2   0.159  -2.962   1.524
   15    HA   LYS   2           HA       LYS   2   1.170  -3.189   4.291
   16   1HB   LYS   2          HB2       LYS   2   1.793  -4.785   1.755
   17   2HB   LYS   2          HB3       LYS   2   2.746  -4.813   3.207
   18   1HG   LYS   2          HG2       LYS   2   0.779  -5.650   4.502
   19   2HG   LYS   2          HG3       LYS   2  -0.168  -5.662   2.999
   20   1HD   LYS   2          HD2       LYS   2   1.490  -7.241   1.992
   21   2HD   LYS   2          HD3       LYS   2   2.358  -7.282   3.544
   22   1HE   LYS   2          HE2       LYS   2   0.311  -8.142   4.653
   23   2HE   LYS   2          HE3       LYS   2  -0.544  -8.100   3.099
   24   1HZ   LYS   2          1HZ       LYS   2   1.048  -9.671   2.257
   25   2HZ   LYS   2          2HZ       LYS   2   1.825  -9.720   3.710
   26   3HZ   LYS   2          3HZ       LYS   2   0.276 -10.275   3.583
   27    H    TRP   3           HN       TRP   3   1.381  -1.259   1.374
   28    HA   TRP   3           HA       TRP   3   3.877  -0.088   2.345
   29   1HB   TRP   3          HB2       TRP   3   4.460  -0.294  -0.355
   30   2HB   TRP   3          HB3       TRP   3   5.199  -1.218   0.934
   31    HD1  TRP   3           HD1      TRP   3   4.724  -3.746   1.110
   32    HE1  TRP   3           HE1      TRP   3   3.436  -5.474  -0.228
   33    HE3  TRP   3           HE3      TRP   3   2.480  -0.622  -2.294
   34    HZ2  TRP   3           HZ2      TRP   3   1.350  -5.480  -2.238
   35    HZ3  TRP   3           HZ3      TRP   3   0.644  -1.507  -3.714
   36    HH2  TRP   3           HH2      TRP   3   0.097  -3.917  -3.722
   37    H    TRP   4           HN       TRP   4   3.903   2.031   1.891
   38    HA   TRP   4           HA       TRP   4   3.134   4.073   1.406
   39   1HB   TRP   4          HB2       TRP   4   3.748   3.051  -0.884
   40   2HB   TRP   4          HB3       TRP   4   2.074   2.858  -1.158
   41    HD1  TRP   4           HD1      TRP   4   4.365   5.747   0.117
   42    HE1  TRP   4           HE1      TRP   4   3.916   7.895  -1.160
   43    HE3  TRP   4           HE3      TRP   4   0.649   4.066  -2.895
   44    HZ2  TRP   4           HZ2      TRP   4   2.210   8.768  -3.352
   45    HZ3  TRP   4           HZ3      TRP   4  -0.374   5.561  -4.621
   46    HH2  TRP   4           HH2      TRP   4   0.435   7.905  -4.873
   47    H    LYS   5           HN       LYS   5   0.527   4.437  -0.340
   48    HA   LYS   5           HA       LYS   5  -1.309   4.381   1.938
   49   1HB   LYS   5          HB2       LYS   5  -1.912   5.395  -0.854
   50   2HB   LYS   5          HB3       LYS   5  -2.796   5.576   0.639
   51   1HG   LYS   5          HG2       LYS   5  -1.056   7.109   1.538
   52   2HG   LYS   5          HG3       LYS   5   0.102   6.594   0.314
   53   1HD   LYS   5          HD2       LYS   5  -1.505   7.629  -1.414
   54   2HD   LYS   5          HD3       LYS   5  -2.198   8.512  -0.049
   55   1HE   LYS   5          HE2       LYS   5  -0.040   9.718   0.312
   56   2HE   LYS   5          HE3       LYS   5   0.788   8.507  -0.683
   57   1HZ   LYS   5          1HZ       LYS   5  -0.379   9.320  -2.565
   58   2HZ   LYS   5          2HZ       LYS   5  -1.218  10.406  -1.649
   59   3HZ   LYS   5          3HZ       LYS   5   0.417  10.554  -1.816
   60    H    PHE   6           HN       PHE   6  -0.515   1.908   0.920
   61    HA   PHE   6           HA       PHE   6  -3.066   0.629   0.050
   62   1HB   PHE   6          HB2       PHE   6  -0.335  -0.212  -0.961
   63   2HB   PHE   6          HB3       PHE   6  -1.863  -0.824  -1.439
   64    HD1  PHE   6           HD1      PHE   6   0.607   1.004  -2.800
   65    HD2  PHE   6           HD2      PHE   6  -3.651   1.207  -2.130
   66    HE1  PHE   6           HE1      PHE   6   0.345   2.413  -4.823
   67    HE2  PHE   6           HE2      PHE   6  -3.894   2.655  -4.122
   68    HZ   PHE   6           HZ       PHE   6  -1.899   3.256  -5.478
  Start of MODEL    5
    1    H    LYS   1           HN       LYS   1  -2.539  -1.984   0.178
    2    HA   LYS   1           HA       LYS   1  -3.225  -2.668   2.630
    3   1HB   LYS   1          HB2       LYS   1  -1.477  -4.669   1.136
    4   2HB   LYS   1          HB3       LYS   1  -2.917  -4.895   2.078
    5   1HG   LYS   1          HG2       LYS   1  -4.316  -3.852   0.316
    6   2HG   LYS   1          HG3       LYS   1  -2.859  -3.639  -0.684
    7   1HD   LYS   1          HD2       LYS   1  -2.461  -6.101  -0.605
    8   2HD   LYS   1          HD3       LYS   1  -3.970  -6.298   0.313
    9   1HE   LYS   1          HE2       LYS   1  -5.236  -5.309  -1.575
   10   2HE   LYS   1          HE3       LYS   1  -3.724  -5.114  -2.485
   11   1HZ   LYS   1          1HZ       LYS   1  -4.879  -7.091  -3.123
   12   2HZ   LYS   1          2HZ       LYS   1  -3.448  -7.486  -2.405
   13   3HZ   LYS   1          3HZ       LYS   1  -4.862  -7.663  -1.575
   14    H    LYS   2           HN       LYS   2   0.159  -2.920   1.540
   15    HA   LYS   2           HA       LYS   2   1.145  -3.121   4.324
   16   1HB   LYS   2          HB2       LYS   2   1.646  -4.850   1.853
   17   2HB   LYS   2          HB3       LYS   2   2.814  -4.713   3.132
   18   1HG   LYS   2          HG2       LYS   2   1.147  -5.507   4.793
   19   2HG   LYS   2          HG3       LYS   2  -0.049  -5.684   3.489
   20   1HD   LYS   2          HD2       LYS   2   1.369  -7.337   2.357
   21   2HD   LYS   2          HD3       LYS   2   2.655  -7.101   3.561
   22   1HE   LYS   2          HE2       LYS   2   1.138  -7.909   5.341
   23   2HE   LYS   2          HE3       LYS   2  -0.137  -8.175   4.135
   24   1HZ   LYS   2          1HZ       LYS   2   1.292  -9.751   3.062
   25   2HZ   LYS   2          2HZ       LYS   2   2.493  -9.483   4.158
   26   3HZ   LYS   2          3HZ       LYS   2   1.076 -10.173   4.642
   27    H    TRP   3           HN       TRP   3   1.380  -1.234   1.385
   28    HA   TRP   3           HA       TRP   3   3.889  -0.076   2.330
   29   1HB   TRP   3          HB2       TRP   3   4.471  -0.327  -0.358
   30   2HB   TRP   3          HB3       TRP   3   5.184  -1.261   0.939
   31    HD1  TRP   3           HD1      TRP   3   4.680  -3.778   1.110
   32    HE1  TRP   3           HE1      TRP   3   3.360  -5.487  -0.223
   33    HE3  TRP   3           HE3      TRP   3   2.482  -0.623  -2.300
   34    HZ2  TRP   3           HZ2      TRP   3   1.311  -5.471  -2.272
   35    HZ3  TRP   3           HZ3      TRP   3   0.672  -1.492  -3.758
   36    HH2  TRP   3           HH2      TRP   3   0.104  -3.897  -3.779
   37    H    TRP   4           HN       TRP   4   3.926   2.035   1.852
   38    HA   TRP   4           HA       TRP   4   3.146   4.072   1.372
   39   1HB   TRP   4          HB2       TRP   4   3.738   3.064  -0.922
   40   2HB   TRP   4          HB3       TRP   4   2.055   2.858  -1.179
   41    HD1  TRP   4           HD1      TRP   4   4.255   5.799   0.134
   42    HE1  TRP   4           HE1      TRP   4   3.759   7.938  -1.139
   43    HE3  TRP   4           HE3      TRP   4   0.681   4.006  -3.003
   44    HZ2  TRP   4           HZ2      TRP   4   2.061   8.772  -3.350
   45    HZ3  TRP   4           HZ3      TRP   4  -0.358   5.483  -4.721
   46    HH2  TRP   4           HH2      TRP   4   0.350   7.862  -4.915
   47    H    LYS   5           HN       LYS   5   0.526   4.428  -0.342
   48    HA   LYS   5           HA       LYS   5  -1.274   4.384   1.958
   49   1HB   LYS   5          HB2       LYS   5  -1.935   5.402  -0.820
   50   2HB   LYS   5          HB3       LYS   5  -2.754   5.610   0.713
   51   1HG   LYS   5          HG2       LYS   5  -0.728   6.962   1.535
   52   2HG   LYS   5          HG3       LYS   5   0.113   6.588   0.032
   53   1HD   LYS   5          HD2       LYS   5  -1.880   7.829  -1.116
   54   2HD   LYS   5          HD3       LYS   5  -2.106   8.569   0.471
   55   1HE   LYS   5          HE2       LYS   5   0.230   9.575   0.329
   56   2HE   LYS   5          HE3       LYS   5   0.508   8.588  -1.115
   57   1HZ   LYS   5          1HZ       LYS   5  -1.209   9.816  -2.207
   58   2HZ   LYS   5          2HZ       LYS   5  -1.485  10.714  -0.852
   59   3HZ   LYS   5          3HZ       LYS   5  -0.038  10.825  -1.633
   60    H    PHE   6           HN       PHE   6  -0.511   1.908   0.921
   61    HA   PHE   6           HA       PHE   6  -3.086   0.642   0.088
   62   1HB   PHE   6          HB2       PHE   6  -0.360  -0.156  -0.973
   63   2HB   PHE   6          HB3       PHE   6  -1.879  -0.828  -1.413
   64    HD1  PHE   6           HD1      PHE   6  -3.723   1.242  -2.038
   65    HD2  PHE   6           HD2      PHE   6   0.504   0.990  -2.868
   66    HE1  PHE   6           HE1      PHE   6  -4.025   2.688  -4.023
   67    HE2  PHE   6           HE2      PHE   6   0.181   2.396  -4.884
   68    HZ   PHE   6           HZ       PHE   6  -2.076   3.262  -5.456
  Start of MODEL    6
    1    H    LYS   1           HN       LYS   1  -2.527  -1.994   0.143
    2    HA   LYS   1           HA       LYS   1  -3.218  -2.658   2.591
    3   1HB   LYS   1          HB2       LYS   1  -1.468  -4.653   1.089
    4   2HB   LYS   1          HB3       LYS   1  -2.877  -4.892   2.084
    5   1HG   LYS   1          HG2       LYS   1  -4.314  -3.797   0.343
    6   2HG   LYS   1          HG3       LYS   1  -2.882  -3.717  -0.711
    7   1HD   LYS   1          HD2       LYS   1  -2.632  -6.199  -0.520
    8   2HD   LYS   1          HD3       LYS   1  -4.106  -6.251   0.472
    9   1HE   LYS   1          HE2       LYS   1  -5.381  -5.249  -1.426
   10   2HE   LYS   1          HE3       LYS   1  -3.904  -5.289  -2.411
   11   1HZ   LYS   1          1HZ       LYS   1  -5.256  -7.616  -1.238
   12   2HZ   LYS   1          2HZ       LYS   1  -5.279  -7.179  -2.828
   13   3HZ   LYS   1          3HZ       LYS   1  -3.868  -7.666  -2.126
   14    H    LYS   2           HN       LYS   2   0.223  -2.968   1.565
   15    HA   LYS   2           HA       LYS   2   1.100  -2.930   4.384
   16   1HB   LYS   2          HB2       LYS   2   1.681  -4.890   2.108
   17   2HB   LYS   2          HB3       LYS   2   2.758  -4.666   3.456
   18   1HG   LYS   2          HG2       LYS   2   0.849  -5.197   5.032
   19   2HG   LYS   2          HG3       LYS   2  -0.129  -5.603   3.607
   20   1HD   LYS   2          HD2       LYS   2   1.525  -7.345   2.971
   21   2HD   LYS   2          HD3       LYS   2   2.511  -6.919   4.389
   22   1HE   LYS   2          HE2       LYS   2   0.573  -7.480   5.864
   23   2HE   LYS   2          HE3       LYS   2  -0.336  -8.000   4.431
   24   1HZ   LYS   2          1HZ       LYS   2   1.364  -9.638   4.040
   25   2HZ   LYS   2          2HZ       LYS   2   2.192  -9.153   5.381
   26   3HZ   LYS   2          3HZ       LYS   2   0.699  -9.834   5.537
   27    H    TRP   3           HN       TRP   3   1.370  -1.224   1.396
   28    HA   TRP   3           HA       TRP   3   3.938  -0.114   2.248
   29   1HB   TRP   3          HB2       TRP   3   4.448  -0.427  -0.437
   30   2HB   TRP   3          HB3       TRP   3   5.140  -1.390   0.851
   31    HD1  TRP   3           HD1      TRP   3   4.497  -3.879   1.063
   32    HE1  TRP   3           HE1      TRP   3   3.089  -5.528  -0.256
   33    HE3  TRP   3           HE3      TRP   3   2.431  -0.632  -2.334
   34    HZ2  TRP   3           HZ2      TRP   3   1.059  -5.428  -2.322
   35    HZ3  TRP   3           HZ3      TRP   3   0.597  -1.426  -3.811
   36    HH2  TRP   3           HH2      TRP   3  -0.070  -3.805  -3.840
   37    H    TRP   4           HN       TRP   4   3.883   1.992   1.894
   38    HA   TRP   4           HA       TRP   4   3.138   4.037   1.399
   39   1HB   TRP   4          HB2       TRP   4   3.736   3.032  -0.912
   40   2HB   TRP   4          HB3       TRP   4   2.059   2.866  -1.175
   41    HD1  TRP   4           HD1      TRP   4   4.386   5.714   0.119
   42    HE1  TRP   4           HE1      TRP   4   3.938   7.883  -1.122
   43    HE3  TRP   4           HE3      TRP   4   0.619   4.102  -2.866
   44    HZ2  TRP   4           HZ2      TRP   4   2.208   8.799  -3.280
   45    HZ3  TRP   4           HZ3      TRP   4  -0.421   5.630  -4.551
   46    HH2  TRP   4           HH2      TRP   4   0.400   7.971  -4.779
   47    H    LYS   5           HN       LYS   5   0.526   4.457  -0.305
   48    HA   LYS   5           HA       LYS   5  -1.281   4.405   1.981
   49   1HB   LYS   5          HB2       LYS   5  -1.948   5.363  -0.820
   50   2HB   LYS   5          HB3       LYS   5  -2.783   5.588   0.695
   51   1HG   LYS   5          HG2       LYS   5  -0.944   7.092   1.508
   52   2HG   LYS   5          HG3       LYS   5   0.100   6.586   0.182
   53   1HD   LYS   5          HD2       LYS   5  -1.666   7.636  -1.382
   54   2HD   LYS   5          HD3       LYS   5  -2.219   8.510   0.050
   55   1HE   LYS   5          HE2       LYS   5  -0.023   9.706   0.208
   56   2HE   LYS   5          HE3       LYS   5   0.686   8.509  -0.889
   57   1HZ   LYS   5          1HZ       LYS   5   0.204  10.568  -1.951
   58   2HZ   LYS   5          2HZ       LYS   5  -0.689   9.354  -2.618
   59   3HZ   LYS   5          3HZ       LYS   5  -1.401  10.434  -1.595
   60    H    PHE   6           HN       PHE   6  -0.513   1.908   0.921
   61    HA   PHE   6           HA       PHE   6  -3.080   0.644   0.056
   62   1HB   PHE   6          HB2       PHE   6  -0.343  -0.147  -0.969
   63   2HB   PHE   6          HB3       PHE   6  -1.854  -0.798  -1.455
   64    HD1  PHE   6           HD1      PHE   6  -3.632   1.434  -2.011
   65    HD2  PHE   6           HD2      PHE   6   0.565   0.933  -2.882
   66    HE1  PHE   6           HE1      PHE   6  -3.847   2.961  -3.944
   67    HE2  PHE   6           HE2      PHE   6   0.323   2.414  -4.853
   68    HZ   PHE   6           HZ       PHE   6  -1.876   3.448  -5.377
  Start of MODEL    7
    1    H    LYS   1           HN       LYS   1  -2.533  -1.976   0.161
    2    HA   LYS   1           HA       LYS   1  -3.215  -2.630   2.617
    3   1HB   LYS   1          HB2       LYS   1  -1.506  -4.675   1.125
    4   2HB   LYS   1          HB3       LYS   1  -2.932  -4.861   2.090
    5   1HG   LYS   1          HG2       LYS   1  -4.313  -3.706   0.347
    6   2HG   LYS   1          HG3       LYS   1  -2.874  -3.669  -0.697
    7   1HD   LYS   1          HD2       LYS   1  -2.732  -6.150  -0.577
    8   2HD   LYS   1          HD3       LYS   1  -4.188  -6.175   0.444
    9   1HE   LYS   1          HE2       LYS   1  -5.463  -5.068  -1.390
   10   2HE   LYS   1          HE3       LYS   1  -4.012  -5.120  -2.410
   11   1HZ   LYS   1          1HZ       LYS   1  -4.060  -7.505  -2.228
   12   2HZ   LYS   1          2HZ       LYS   1  -5.416  -7.445  -1.293
   13   3HZ   LYS   1          3HZ       LYS   1  -5.474  -6.941  -2.861
   14    H    LYS   2           HN       LYS   2   0.190  -2.956   1.553
   15    HA   LYS   2           HA       LYS   2   1.121  -3.018   4.357
   16   1HB   LYS   2          HB2       LYS   2   1.634  -4.901   2.002
   17   2HB   LYS   2          HB3       LYS   2   2.755  -4.732   3.321
   18   1HG   LYS   2          HG2       LYS   2   0.991  -5.355   4.957
   19   2HG   LYS   2          HG3       LYS   2  -0.163  -5.548   3.622
   20   1HD   LYS   2          HD2       LYS   2   1.230  -7.338   2.649
   21   2HD   LYS   2          HD3       LYS   2   2.419  -7.138   3.958
   22   1HE   LYS   2          HE2       LYS   2   0.690  -7.722   5.626
   23   2HE   LYS   2          HE3       LYS   2  -0.507  -7.909   4.330
   24   1HZ   LYS   2          1HZ       LYS   2   0.414  -9.999   5.005
   25   2HZ   LYS   2          2HZ       LYS   2   0.822  -9.676   3.440
   26   3HZ   LYS   2          3HZ       LYS   2   1.941  -9.498   4.637
   27    H    TRP   3           HN       TRP   3   1.385  -1.240   1.385
   28    HA   TRP   3           HA       TRP   3   3.874  -0.066   2.348
   29   1HB   TRP   3          HB2       TRP   3   4.534  -0.337  -0.316
   30   2HB   TRP   3          HB3       TRP   3   5.212  -1.259   1.009
   31    HD1  TRP   3           HD1      TRP   3   4.740  -3.778   1.165
   32    HE1  TRP   3           HE1      TRP   3   3.458  -5.502  -0.185
   33    HE3  TRP   3           HE3      TRP   3   2.536  -0.642  -2.260
   34    HZ2  TRP   3           HZ2      TRP   3   1.451  -5.512  -2.273
   35    HZ3  TRP   3           HZ3      TRP   3   0.758  -1.533  -3.742
   36    HH2  TRP   3           HH2      TRP   3   0.238  -3.949  -3.791
   37    H    TRP   4           HN       TRP   4   3.933   2.030   1.824
   38    HA   TRP   4           HA       TRP   4   3.131   4.060   1.364
   39   1HB   TRP   4          HB2       TRP   4   3.708   3.093  -0.949
   40   2HB   TRP   4          HB3       TRP   4   2.021   2.862  -1.185
   41    HD1  TRP   4           HD1      TRP   4   4.184   5.815   0.160
   42    HE1  TRP   4           HE1      TRP   4   3.653   7.970  -1.071
   43    HE3  TRP   4           HE3      TRP   4   0.639   4.026  -3.018
   44    HZ2  TRP   4           HZ2      TRP   4   1.942   8.821  -3.260
   45    HZ3  TRP   4           HZ3      TRP   4  -0.427   5.525  -4.702
   46    HH2  TRP   4           HH2      TRP   4   0.247   7.923  -4.842
   47    H    LYS   5           HN       LYS   5   0.510   4.462  -0.289
   48    HA   LYS   5           HA       LYS   5  -1.285   4.328   2.013
   49   1HB   LYS   5          HB2       LYS   5  -1.946   5.429  -0.729
   50   2HB   LYS   5          HB3       LYS   5  -2.772   5.595   0.804
   51   1HG   LYS   5          HG2       LYS   5  -0.859   7.002   1.675
   52   2HG   LYS   5          HG3       LYS   5   0.113   6.586   0.265
   53   1HD   LYS   5          HD2       LYS   5  -1.765   7.768  -1.105
   54   2HD   LYS   5          HD3       LYS   5  -2.141   8.570   0.424
   55   1HE   LYS   5          HE2       LYS   5   0.145   9.625   0.457
   56   2HE   LYS   5          HE3       LYS   5   0.647   8.510  -0.825
   57   1HZ   LYS   5          1HZ       LYS   5  -1.381  10.603  -1.083
   58   2HZ   LYS   5          2HZ       LYS   5   0.172  10.679  -1.632
   59   3HZ   LYS   5          3HZ       LYS   5  -0.881   9.588  -2.283
   60    H    PHE   6           HN       PHE   6  -0.517   1.897   0.906
   61    HA   PHE   6           HA       PHE   6  -3.097   0.645   0.082
   62   1HB   PHE   6          HB2       PHE   6  -0.379  -0.125  -1.023
   63   2HB   PHE   6          HB3       PHE   6  -1.881  -0.844  -1.419
   64    HD1  PHE   6           HD1      PHE   6   0.390   1.208  -2.878
   65    HD2  PHE   6           HD2      PHE   6  -3.844   0.983  -2.078
   66    HE1  PHE   6           HE1      PHE   6  -0.076   2.596  -4.882
   67    HE2  PHE   6           HE2      PHE   6  -4.295   2.400  -4.056
   68    HZ   PHE   6           HZ       PHE   6  -2.411   3.207  -5.465
  Start of MODEL    8
    1    H    LYS   1           HN       LYS   1  -2.397  -2.041   0.028
    2    HA   LYS   1           HA       LYS   1  -3.271  -2.610   2.474
    3   1HB   LYS   1          HB2       LYS   1  -1.397  -4.644   1.187
    4   2HB   LYS   1          HB3       LYS   1  -2.880  -4.858   2.047
    5   1HG   LYS   1          HG2       LYS   1  -2.653  -3.741  -0.763
    6   2HG   LYS   1          HG3       LYS   1  -3.098  -5.384  -0.312
    7   1HD   LYS   1          HD2       LYS   1  -5.131  -4.552   0.839
    8   2HD   LYS   1          HD3       LYS   1  -4.681  -2.885   0.437
    9   1HE   LYS   1          HE2       LYS   1  -6.298  -3.592  -1.144
   10   2HE   LYS   1          HE3       LYS   1  -4.747  -3.474  -1.988
   11   1HZ   LYS   1          1HZ       LYS   1  -5.931  -5.452  -2.585
   12   2HZ   LYS   1          2HZ       LYS   1  -4.548  -5.854  -1.781
   13   3HZ   LYS   1          3HZ       LYS   1  -6.005  -5.947  -1.014
   14    H    LYS   2           HN       LYS   2   0.179  -2.821   1.597
   15    HA   LYS   2           HA       LYS   2   1.001  -2.843   4.444
   16   1HB   LYS   2          HB2       LYS   2   1.629  -4.738   2.131
   17   2HB   LYS   2          HB3       LYS   2   2.691  -4.550   3.492
   18   1HG   LYS   2          HG2       LYS   2   0.870  -5.209   5.050
   19   2HG   LYS   2          HG3       LYS   2  -0.219  -5.424   3.664
   20   1HD   LYS   2          HD2       LYS   2   1.298  -7.139   2.721
   21   2HD   LYS   2          HD3       LYS   2   2.383  -6.962   4.110
   22   1HE   LYS   2          HE2       LYS   2  -0.541  -7.808   4.287
   23   2HE   LYS   2          HE3       LYS   2   0.830  -8.931   4.246
   24   1HZ   LYS   2          1HZ       LYS   2   1.640  -7.942   6.251
   25   2HZ   LYS   2          2HZ       LYS   2   0.370  -6.891   6.301
   26   3HZ   LYS   2          3HZ       LYS   2   0.108  -8.512   6.468
   27    H    TRP   3           HN       TRP   3   1.462  -1.226   1.380
   28    HA   TRP   3           HA       TRP   3   3.912   0.015   2.369
   29   1HB   TRP   3          HB2       TRP   3   4.716  -0.512  -0.210
   30   2HB   TRP   3          HB3       TRP   3   5.297  -1.325   1.229
   31    HD1  TRP   3           HD1      TRP   3   4.718  -3.812   1.598
   32    HE1  TRP   3           HE1      TRP   3   3.481  -5.620   0.318
   33    HE3  TRP   3           HE3      TRP   3   2.887  -0.951  -2.242
   34    HZ2  TRP   3           HZ2      TRP   3   1.614  -5.763  -1.897
   35    HZ3  TRP   3           HZ3      TRP   3   1.183  -1.921  -3.773
   36    HH2  TRP   3           HH2      TRP   3   0.570  -4.313  -3.635
   37    H    TRP   4           HN       TRP   4   3.954   2.081   1.704
   38    HA   TRP   4           HA       TRP   4   3.092   4.052   1.107
   39   1HB   TRP   4          HB2       TRP   4   3.509   3.026  -1.245
   40   2HB   TRP   4          HB3       TRP   4   1.815   2.764  -1.319
   41    HD1  TRP   4           HD1      TRP   4   4.072   5.793  -0.376
   42    HE1  TRP   4           HE1      TRP   4   3.300   7.873  -1.615
   43    HE3  TRP   4           HE3      TRP   4   0.082   3.792  -2.791
   44    HZ2  TRP   4           HZ2      TRP   4   1.258   8.564  -3.576
   45    HZ3  TRP   4           HZ3      TRP   4  -1.262   5.169  -4.390
   46    HH2  TRP   4           HH2      TRP   4  -0.644   7.543  -4.818
   47    H    LYS   5           HN       LYS   5   0.356   4.535  -0.109
   48    HA   LYS   5           HA       LYS   5  -1.168   4.297   2.324
   49   1HB   LYS   5          HB2       LYS   5  -2.223   5.077  -0.418
   50   2HB   LYS   5          HB3       LYS   5  -2.965   5.330   1.136
   51   1HG   LYS   5          HG2       LYS   5  -1.119   6.943   1.755
   52   2HG   LYS   5          HG3       LYS   5  -0.196   6.476   0.331
   53   1HD   LYS   5          HD2       LYS   5  -2.204   7.396  -1.030
   54   2HD   LYS   5          HD3       LYS   5  -2.590   8.288   0.447
   55   1HE   LYS   5          HE2       LYS   5  -0.367   9.495   0.308
   56   2HE   LYS   5          HE3       LYS   5   0.133   8.346  -0.944
   57   1HZ   LYS   5          1HZ       LYS   5  -2.049  10.282  -1.173
   58   2HZ   LYS   5          2HZ       LYS   5  -0.542  10.428  -1.827
   59   3HZ   LYS   5          3HZ       LYS   5  -1.556   9.237  -2.351
   60    H    PHE   6           HN       PHE   6  -0.549   2.046  -0.051
   61    HA   PHE   6           HA       PHE   6  -3.058   0.611  -0.217
   62   1HB   PHE   6          HB2       PHE   6  -0.249  -0.196  -1.042
   63   2HB   PHE   6          HB3       PHE   6  -1.708  -0.943  -1.556
   64    HD1  PHE   6           HD1      PHE   6  -3.501   1.336  -2.254
   65    HD2  PHE   6           HD2      PHE   6   0.669   0.591  -3.094
   66    HE1  PHE   6           HE1      PHE   6  -3.677   2.671  -4.324
   67    HE2  PHE   6           HE2      PHE   6   0.470   1.908  -5.185
   68    HZ   PHE   6           HZ       PHE   6  -1.700   2.952  -5.802
  Start of MODEL    9
    1    H    LYS   1           HN       LYS   1  -2.577  -2.015   0.210
    2    HA   LYS   1           HA       LYS   1  -3.199  -2.556   2.729
    3   1HB   LYS   1          HB2       LYS   1  -1.733  -4.662   1.063
    4   2HB   LYS   1          HB3       LYS   1  -2.953  -4.826   2.284
    5   1HG   LYS   1          HG2       LYS   1  -4.628  -3.653   0.850
    6   2HG   LYS   1          HG3       LYS   1  -3.429  -3.628  -0.462
    7   1HD   LYS   1          HD2       LYS   1  -3.327  -6.094  -0.443
    8   2HD   LYS   1          HD3       LYS   1  -4.465  -6.144   0.922
    9   1HE   LYS   1          HE2       LYS   1  -6.177  -5.014  -0.478
   10   2HE   LYS   1          HE3       LYS   1  -5.051  -5.024  -1.850
   11   1HZ   LYS   1          1HZ       LYS   1  -6.586  -6.847  -1.931
   12   2HZ   LYS   1          2HZ       LYS   1  -5.046  -7.409  -1.741
   13   3HZ   LYS   1          3HZ       LYS   1  -6.084  -7.397  -0.460
   14    H    LYS   2           HN       LYS   2   0.169  -2.985   1.527
   15    HA   LYS   2           HA       LYS   2   1.149  -3.059   4.313
   16   1HB   LYS   2          HB2       LYS   2   1.610  -4.947   1.960
   17   2HB   LYS   2          HB3       LYS   2   2.792  -4.744   3.221
   18   1HG   LYS   2          HG2       LYS   2   1.027  -5.304   4.940
   19   2HG   LYS   2          HG3       LYS   2  -0.079  -5.676   3.602
   20   1HD   LYS   2          HD2       LYS   2   1.457  -7.441   2.804
   21   2HD   LYS   2          HD3       LYS   2   2.615  -7.026   4.089
   22   1HE   LYS   2          HE2       LYS   2   0.878  -7.563   5.796
   23   2HE   LYS   2          HE3       LYS   2  -0.222  -8.061   4.495
   24   1HZ   LYS   2          1HZ       LYS   2   0.920  -9.914   5.465
   25   2HZ   LYS   2          2HZ       LYS   2   1.367  -9.738   3.887
   26   3HZ   LYS   2          3HZ       LYS   2   2.389  -9.265   5.092
   27    H    TRP   3           HN       TRP   3   1.354  -1.251   1.368
   28    HA   TRP   3           HA       TRP   3   3.852  -0.081   2.335
   29   1HB   TRP   3          HB2       TRP   3   4.366  -0.245  -0.400
   30   2HB   TRP   3          HB3       TRP   3   5.186  -1.117   0.876
   31    HD1  TRP   3           HD1      TRP   3   4.750  -3.671   1.145
   32    HE1  TRP   3           HE1      TRP   3   3.540  -5.458  -0.189
   33    HE3  TRP   3           HE3      TRP   3   2.455  -0.662  -2.324
   34    HZ2  TRP   3           HZ2      TRP   3   1.546  -5.568  -2.289
   35    HZ3  TRP   3           HZ3      TRP   3   0.703  -1.633  -3.797
   36    HH2  TRP   3           HH2      TRP   3   0.278  -4.068  -3.824
   37    H    TRP   4           HN       TRP   4   3.934   2.040   1.846
   38    HA   TRP   4           HA       TRP   4   3.199   4.095   1.357
   39   1HB   TRP   4          HB2       TRP   4   3.745   3.008  -0.926
   40   2HB   TRP   4          HB3       TRP   4   2.058   2.866  -1.163
   41    HD1  TRP   4           HD1      TRP   4   4.505   5.686  -0.037
   42    HE1  TRP   4           HE1      TRP   4   4.072   7.828  -1.331
   43    HE3  TRP   4           HE3      TRP   4   0.599   4.086  -2.833
   44    HZ2  TRP   4           HZ2      TRP   4   2.265   8.735  -3.433
   45    HZ3  TRP   4           HZ3      TRP   4  -0.485   5.598  -4.509
   46    HH2  TRP   4           HH2      TRP   4   0.369   7.916  -4.825
   47    H    LYS   5           HN       LYS   5   0.503   4.305  -0.415
   48    HA   LYS   5           HA       LYS   5  -1.260   4.385   1.941
   49   1HB   LYS   5          HB2       LYS   5  -1.978   5.339  -0.840
   50   2HB   LYS   5          HB3       LYS   5  -2.752   5.587   0.706
   51   1HG   LYS   5          HG2       LYS   5  -0.801   7.032   1.435
   52   2HG   LYS   5          HG3       LYS   5   0.111   6.544   0.007
   53   1HD   LYS   5          HD2       LYS   5  -1.814   7.655  -1.344
   54   2HD   LYS   5          HD3       LYS   5  -2.152   8.524   0.156
   55   1HE   LYS   5          HE2       LYS   5   0.108   9.619   0.064
   56   2HE   LYS   5          HE3       LYS   5   0.603   8.433  -1.156
   57   1HZ   LYS   5          1HZ       LYS   5   0.078  10.537  -2.092
   58   2HZ   LYS   5          2HZ       LYS   5  -0.970   9.392  -2.648
   59   3HZ   LYS   5          3HZ       LYS   5  -1.463  10.475  -1.506
   60    H    PHE   6           HN       PHE   6  -0.496   1.893   0.918
   61    HA   PHE   6           HA       PHE   6  -3.056   0.622   0.046
   62   1HB   PHE   6          HB2       PHE   6  -0.328  -0.247  -0.943
   63   2HB   PHE   6          HB3       PHE   6  -1.870  -0.801  -1.464
   64    HD1  PHE   6           HD1      PHE   6   0.674   0.831  -2.812
   65    HD2  PHE   6           HD2      PHE   6  -3.531   1.449  -2.075
   66    HE1  PHE   6           HE1      PHE   6   0.531   2.283  -4.812
   67    HE2  PHE   6           HE2      PHE   6  -3.651   2.949  -4.040
   68    HZ   PHE   6           HZ       PHE   6  -1.625   3.359  -5.421
  Start of MODEL   10
    1    H    LYS   1           HN       LYS   1  -2.552  -2.002   0.211
    2    HA   LYS   1           HA       LYS   1  -3.182  -2.488   2.759
    3   1HB   LYS   1          HB2       LYS   1  -1.799  -4.633   1.066
    4   2HB   LYS   1          HB3       LYS   1  -2.970  -4.769   2.337
    5   1HG   LYS   1          HG2       LYS   1  -4.670  -3.540   0.959
    6   2HG   LYS   1          HG3       LYS   1  -3.533  -3.610  -0.405
    7   1HD   LYS   1          HD2       LYS   1  -3.537  -6.082  -0.296
    8   2HD   LYS   1          HD3       LYS   1  -4.614  -6.027   1.117
    9   1HE   LYS   1          HE2       LYS   1  -6.330  -4.858  -0.259
   10   2HE   LYS   1          HE3       LYS   1  -5.270  -5.007  -1.676
   11   1HZ   LYS   1          1HZ       LYS   1  -6.372  -7.234  -0.111
   12   2HZ   LYS   1          2HZ       LYS   1  -6.902  -6.741  -1.591
   13   3HZ   LYS   1          3HZ       LYS   1  -5.390  -7.381  -1.427
   14    H    LYS   2           HN       LYS   2   0.156  -2.958   1.511
   15    HA   LYS   2           HA       LYS   2   1.164  -3.181   4.283
   16   1HB   LYS   2          HB2       LYS   2   1.638  -4.897   1.799
   17   2HB   LYS   2          HB3       LYS   2   2.790  -4.796   3.098
   18   1HG   LYS   2          HG2       LYS   2   1.080  -5.548   4.732
   19   2HG   LYS   2          HG3       LYS   2  -0.111  -5.665   3.420
   20   1HD   LYS   2          HD2       LYS   2   1.255  -7.376   2.293
   21   2HD   LYS   2          HD3       LYS   2   2.505  -7.232   3.551
   22   1HE   LYS   2          HE2       LYS   2   0.870  -7.947   5.264
   23   2HE   LYS   2          HE3       LYS   2  -0.382  -8.093   4.015
   24   1HZ   LYS   2          1HZ       LYS   2   0.942  -9.773   2.967
   25   2HZ   LYS   2          2HZ       LYS   2   2.118  -9.628   4.114
   26   3HZ   LYS   2          3HZ       LYS   2   0.626 -10.192   4.531
   27    H    TRP   3           HN       TRP   3   1.387  -1.262   1.369
   28    HA   TRP   3           HA       TRP   3   3.848  -0.073   2.397
   29   1HB   TRP   3          HB2       TRP   3   4.491  -0.285  -0.300
   30   2HB   TRP   3          HB3       TRP   3   5.233  -1.163   1.021
   31    HD1  TRP   3           HD1      TRP   3   4.755  -3.702   1.279
   32    HE1  TRP   3           HE1      TRP   3   3.587  -5.487  -0.092
   33    HE3  TRP   3           HE3      TRP   3   2.593  -0.686  -2.266
   34    HZ2  TRP   3           HZ2      TRP   3   1.633  -5.587  -2.224
   35    HZ3  TRP   3           HZ3      TRP   3   0.827  -1.653  -3.740
   36    HH2  TRP   3           HH2      TRP   3   0.389  -4.079  -3.771
   37    H    TRP   4           HN       TRP   4   3.886   2.048   1.923
   38    HA   TRP   4           HA       TRP   4   3.128   4.081   1.391
   39   1HB   TRP   4          HB2       TRP   4   3.795   3.034  -0.881
   40   2HB   TRP   4          HB3       TRP   4   2.123   2.835  -1.179
   41    HD1  TRP   4           HD1      TRP   4   4.399   5.738   0.086
   42    HE1  TRP   4           HE1      TRP   4   3.951   7.873  -1.214
   43    HE3  TRP   4           HE3      TRP   4   0.695   4.019  -2.912
   44    HZ2  TRP   4           HZ2      TRP   4   2.239   8.722  -3.414
   45    HZ3  TRP   4           HZ3      TRP   4  -0.346   5.503  -4.640
   46    HH2  TRP   4           HH2      TRP   4   0.451   7.845  -4.909
   47    H    LYS   5           HN       LYS   5   0.522   4.444  -0.373
   48    HA   LYS   5           HA       LYS   5  -1.301   4.497   1.895
   49   1HB   LYS   5          HB2       LYS   5  -1.954   5.233  -0.980
   50   2HB   LYS   5          HB3       LYS   5  -2.835   5.535   0.491
   51   1HG   LYS   5          HG2       LYS   5  -1.069   7.146   1.250
   52   2HG   LYS   5          HG3       LYS   5   0.026   6.591  -0.014
   53   1HD   LYS   5          HD2       LYS   5  -1.731   7.470  -1.687
   54   2HD   LYS   5          HD3       LYS   5  -2.363   8.410  -0.333
   55   1HE   LYS   5          HE2       LYS   5  -0.233   9.722  -0.202
   56   2HE   LYS   5          HE3       LYS   5   0.570   8.476  -1.173
   57   1HZ   LYS   5          1HZ       LYS   5  -0.771   9.118  -3.014
   58   2HZ   LYS   5          2HZ       LYS   5  -1.568  10.241  -2.108
   59   3HZ   LYS   5          3HZ       LYS   5   0.042  10.420  -2.414
   60    H    PHE   6           HN       PHE   6  -0.473   1.924   0.829
   61    HA   PHE   6           HA       PHE   6  -3.035   0.627   0.006
   62   1HB   PHE   6          HB2       PHE   6  -0.293  -0.253  -0.916
   63   2HB   PHE   6          HB3       PHE   6  -1.826  -0.794  -1.477
   64    HD1  PHE   6           HD1      PHE   6  -3.358   1.691  -2.033
   65    HD2  PHE   6           HD2      PHE   6   0.733   0.608  -2.869
   66    HE1  PHE   6           HE1      PHE   6  -3.363   3.176  -4.012
   67    HE2  PHE   6           HE2      PHE   6   0.694   2.037  -4.888
   68    HZ   PHE   6           HZ       PHE   6  -1.349   3.333  -5.459