*HEADER    DE NOVO PROTEIN                         15-MAY-03   1PBZ
*TITLE     DE NOVO DESIGNED PEPTIDE-METALLOPORPHYRIN COMPLEX, SOLUTION
*TITLE    2 STRUCTURE
*COMPND    MOL_ID: 1;
*COMPND   2 MOLECULE: DE NOVO DESIGNED CYCLIC PEPTIDE;
*COMPND   3 CHAIN: A, B;
*COMPND   4 ENGINEERED: YES;
*COMPND   5 OTHER_DETAILS: COMPLEXED WITH METALLOPORPHYRIN
*SOURCE    MOL_ID: 1;
*SOURCE   2 SYNTHETIC: YES;
*SOURCE   3 OTHER_DETAILS: SYNTHESIZED BY SOLID STATE METHODS
*KEYWDS    PEPTIDE; METALLOPORPHYRIN; HEME; DE NOVO DESIGN
*EXPDTA    NMR, 14 STRUCTURES
*AUTHOR    J.WANG, M. M.ROSENBLATT, K. S.SUSLICK
*REVDAT   1   09-DEC-03 1PBZ    0
                                                                                         

!BIOSYM restraint 1
!  
#remote_prochiral_center  
!  
#chiral  
1:CYS_1D:CA R 
1:ALA_3:CA S 
1:GLU-_4:CA S 
1:ALA_5:CA S 
1:ALA_6:CA S 
1:LYS+_7:CA S 
1:ALA_8:CA S 
1:HISD_9:CA S 
1:ALA_10:CA S 
1:LYS+_11:CA S 
1:ALA_12:CA S 
1:ALA_13:CA S
1:GLU-_14:CA S
1:ALA_15:CA S
1:CYS_17:CA R
1:CYS_1C:CA R
1:ALA_20:CA S
1:GLU-_21:CA S
1:ALA_22:CA S
1:ALA_23:CA S
1:LYS+_24:CA S
1:ALA_25:CA S
1:HISD_26:CA S
1:ALA_27:CA S
1:LYS+_28:CA S
1:ALA_29:CA S
1:ALA_30:CA S
1:GLU-_31:CA S     
1:ALA_32:CA S     
1:CYSN_34:CA R     
!      

#distance      
1:GLY_2:O 1:ALA_6:HN 1.9 2.1 40 40 1000
1:ALA_3:O 1:LYS+_7:HN 1.9 2.1 40 40 1000
1:GLU-_4:O 1:ALA_8:HN 1.9 2.1 40 40 1000
1:ALA_5:O 1:HISD_9:HN 1.9 2.1 40 40 1000
1:ALA_6:O 1:ALA_10:HN 1.9 2.1 40 40 1000
1:LYS+_7:O 1:LYS+_11:HN 1.9 2.1 40 40 1000
1:ALA_8:O 1:ALA_12:HN 1.9 2.1 40 40 1000
1:HISD_9:O 1:ALA_13:HN 1.9 2.1 40 40 1000
1:ALA_10:O 1:GLU-_14:HN 1.9 2.1 40 40 1000
1:LYS+_11:O 1:ALA_15:HN 1.9 2.1 40 40 1000
1:ALA_12:O 1:GLY_16:HN 1.9 2.1 40 40 1000  
1:GLY_2B:O 1:ALA_23:HN 1.9 2.1 40 40 1000  
1:ALA_20:O 1:LYS+_24:HN 1.9 2.1 40 40 1000  
1:GLU-_21:O 1:ALA_25:HN 1.9 2.1 40 40 1000  
1:ALA_22:O 1:HISD_26:HN 1.9 2.1 40 40 1000  
1:ALA_23:O 1:ALA_27:HN 1.9 2.1 40 40 1000  
1:LYS+_24:O 1:LYS+_28:HN 1.9 2.1 40 40 1000  
1:ALA_25:O 1:ALA_29:HN 1.9 2.1 40 40 1000  
1:HISD_26:O 1:ALA_30:HN 1.9 2.1 40 40 1000  
1:ALA_27:O 1:GLU-_31:HN 1.9 2.1 40 40 1000  
1:LYS+_28:O 1:ALA_32:HN 1.9 2.1 40 40 1000  
1:ALA_29:O 1:GLY_33:HN 1.9 2.1 40 40 1000  
!        

#NOE_distance        
1:CYS_1D:HA 1:CYS_1D:HN 0 4.26 4.26 25 25 1000 0
1:GLY_2:HA* 1:GLY_2:HN 0 2.68 2.68 25 25 1000 0
1:ALA_3:HA 1:ALA_3:HN 0 3.44 3.44 25 25 1000 0
1:GLU-_4:HA 1:GLU-_4:HN 0 3.01 3.01 25 25 1000 0
1:ALA_5:HA 1:ALA_5:HN 0 4.12 4.12 25 25 1000 0
1:ALA_6:HA 1:ALA_6:HN 0 3.3 3.3 25 25 1000 0
1:LYS+_7:HA 1:LYS+_7:HN 0 3.28 3.28 25 25 1000 0
1:ALA_8:HA 1:ALA_8:HN 0 3.36 3.36 25 25 1000 0
1:HISD_9:HA 1:HISD_9:HN 0 3.51 3.51 25 25 1000 0
1:ALA_10:HA 1:ALA_10:HN 0 3.08 3.08 25 25 1000 0
1:LYS+_11:HA 1:LYS+_11:HN 0 3.08 3.08 25 25 1000 0
1:ALA_12:HA 1:ALA_12:HN 0 3.23 3.23 25 25 1000 0
1:ALA_13:HA 1:ALA_13:HN 0 3.21 3.21 25 25 1000 0
1:GLU-_14:HA 1:GLU-_14:HN 0 3.21 3.21 25 25 1000 0
1:ALA_15:HA 1:ALA_15:HN 0 3.07 3.07 25 25 1000 0
1:GLY_16:HA* 1:GLY_16:HN 0 3.08 3.08 25 25 1000 0
1:CYS_17:HA 1:CYS_17:HN 0 3.39 3.39 25 25 1000 0
1:CYS_1C:HA 1:CYS_1C:HN 0 4.07 4.07 25 25 1000 0
1:GLY_2B:HA* 1:GLY_2B:HN 0 2.71 2.71 25 25 1000 0
1:ALA_20:HA 1:ALA_20:HN 0 3.44 3.44 25 25 1000 0
1:GLU-_21:HA 1:GLU-_21:HN 0 3.06 3.06 25 25 1000 0
1:ALA_22:HA 1:ALA_22:HN 0 4.12 4.12 25 25 1000 0
1:ALA_23:HA 1:ALA_23:HN 0 3.3 3.3 25 25 1000 0
1:LYS+_24:HA 1:LYS+_24:HN 0 3.28 3.28 25 25 1000 0
1:ALA_25:HA 1:ALA_25:HN 0 3.08 3.08 25 25 1000 0
1:HISD_26:HA 1:HISD_26:HN 0 3.12 3.12 25 25 1000 0
1:ALA_27:HA 1:ALA_27:HN 0 3.08 3.08 25 25 1000 0
1:LYS+_28:HA 1:LYS+_28:HN 0 3.08 3.08 25 25 1000 0
1:ALA_29:HA 1:ALA_29:HN 0 3.21 3.21 25 25 1000 0
1:ALA_30:HA 1:ALA_30:HN 0 3.21 3.21 25 25 1000 0
1:GLU-_31:HA 1:GLU-_31:HN 0 3.21 3.21 25 25 1000 0
1:ALA_32:HA 1:ALA_32:HN 0 3.06 3.06 25 25 1000 0
1:GLY_33:HA* 1:GLY_33:HN 0 3.08 3.08 25 25 1000 0
1:CYSN_34:HA 1:CYSN_34:HN 0 3.31 3.31 25 25 1000 0
1:CYS_1D:HB* 1:CYS_1D:HN 0 3.03 3.03 25 25 1000 0
1:ALA_3:HB* 1:ALA_3:HN 0 2.71 2.71 25 25 1000 0
1:GLU-_4:HB* 1:GLU-_4:HN 0 2.8 2.8 25 25 1000 0
1:ALA_5:HB* 1:ALA_5:HN 0 2.68 2.68 25 25 1000 0
1:ALA_6:HB* 1:ALA_6:HN 0 2.64 2.64 25 25 1000 0
1:LYS+_7:HB* 1:LYS+_7:HN 0 2.6 2.6 25 25 1000 0
1:ALA_8:HB* 1:ALA_8:HN 0 2.67 2.67 25 25 1000 0
1:HISD_9:HB* 1:HISD_9:HN 0 2.68 2.68 25 25 1000 0
1:ALA_10:HB* 1:ALA_10:HN 0 2.67 2.67 25 25 1000 0
1:LYS+_11:HB* 1:LYS+_11:HN 0 2.6 2.6 25 25 1000 0
1:ALA_12:HB* 1:ALA_12:HN 0 2.79 2.79 25 25 1000 0
1:ALA_13:HB* 1:ALA_13:HN 0 2.62 2.62 25 25 1000 0
1:GLU-_14:HB* 1:GLU-_14:HN 0 2.62 2.62 25 25 1000 0
1:ALA_15:HB* 1:ALA_15:HN 0 3.02 3.02 25 25 1000 0
1:CYS_17:HB* 1:CYS_17:HN 0 3.59 3.59 25 25 1000 0
1:CYS_1C:HB* 1:CYS_1C:HN 0 3.3 3.3 25 25 1000 0
1:ALA_20:HB* 1:ALA_20:HN 0 2.71 2.71 25 25 1000 0
1:GLU-_21:HB* 1:GLU-_21:HN 0 2.88 2.88 25 25 1000 0
1:ALA_22:HB* 1:ALA_22:HN 0 2.69 2.69 25 25 1000 0
1:ALA_23:HB* 1:ALA_23:HN 0 2.64 2.64 25 25 1000 0
1:LYS+_24:HB* 1:LYS+_24:HN 0 2.6 2.6 25 25 1000 0
1:ALA_25:HB* 1:ALA_25:HN 0 2.69 2.69 25 25 1000 0
1:HISD_26:HB* 1:HISD_26:HN 0 2.68 2.68 25 25 1000 0
1:ALA_27:HB* 1:ALA_27:HN 0 2.67 2.67 25 25 1000 0
1:LYS+_28:HB* 1:LYS+_28:HN 0 2.6 2.6 25 25 1000 0
1:ALA_29:HB* 1:ALA_29:HN 0 2.76 2.76 25 25 1000 0
1:ALA_30:HB* 1:ALA_30:HN 0 2.62 2.62 25 25 1000 0
1:GLU-_31:HB* 1:GLU-_31:HN 0 2.62 2.62 25 25 1000 0
1:ALA_32:HB* 1:ALA_32:HN 0 3.02 3.02 25 25 1000 0
1:CYSN_34:HB* 1:CYSN_34:HN 0 3.59 3.59 25 25 1000 0
1:ALA_3:HA 1:ALA_3:HB* 0 2.97 2.97 25 25 1000 0
1:GLU-_4:HA 1:GLU-_4:HB* 0 3.02 3.02 25 25 1000 0
1:ALA_5:HA 1:ALA_5:HB* 0 2.99 2.99 25 25 1000 0
1:ALA_6:HA 1:ALA_6:HB* 0 3.08 3.08 25 25 1000 0
1:LYS+_7:HA 1:LYS+_7:HB* 0 3.02 3.02 25 25 1000 0
1:ALA_8:HA 1:ALA_8:HB* 0 2.88 2.88 25 25 1000 0
1:HISD_9:HA 1:HISD_9:HB* 0 3.01 3.01 25 25 1000 0
1:ALA_10:HA 1:ALA_10:HB* 0 2.88 2.88 25 25 1000 0
1:LYS+_11:HA 1:LYS+_11:HB* 0 2.99 2.99 25 25 1000 0
1:ALA_12:HA 1:ALA_12:HB* 0 3.02 3.02 25 25 1000 0
1:ALA_13:HA 1:ALA_13:HB* 0 3.59 3.59 25 25 1000 0
1:GLU-_14:HA 1:GLU-_14:HB* 0 3.3 3.3 25 25 1000 0
1:ALA_15:HA 1:ALA_15:HB* 0 2.91 2.91 25 25 1000 0
1:ALA_20:HA 1:ALA_20:HB* 0 2.99 2.99 25 25 1000 0
1:GLU-_21:HA 1:GLU-_21:HB* 0 3.08 3.08 25 25 1000 0
1:ALA_22:HA 1:ALA_22:HB* 0 3.02 3.02 25 25 1000 0
1:ALA_23:HA 1:ALA_23:HB* 0 2.88 2.88 25 25 1000 0
1:LYS+_24:HA 1:LYS+_24:HB* 0 3.01 3.01 25 25 1000 0
1:ALA_25:HA 1:ALA_25:HB* 0 2.88 2.88 25 25 1000 0
1:HISD_26:HA 1:HISD_26:HB* 0 2.99 2.99 25 25 1000 0
1:ALA_27:HA 1:ALA_27:HB* 0 3.02 3.02 25 25 1000 0
1:LYS+_28:HA 1:LYS+_28:HB* 0 3.59 3.59 25 25 1000 0
1:ALA_29:HA 1:ALA_29:HB* 0 3.3 3.3 25 25 1000 0
1:ALA_30:HA 1:ALA_30:HB* 0 2.91 2.91 25 25 1000 0
1:CYS_1D:HA 1:GLY_2:HN 0 4.39 4.39 25 25 1000 0
1:GLY_2:HA* 1:ALA_3:HN 0 3.82 3.82 25 25 1000 0
1:ALA_3:HA 1:GLU-_4:HN 0 3.82 3.82 25 25 1000 0
1:GLU-_4:HA 1:ALA_5:HN 0 3.31 3.31 25 25 1000 0
1:ALA_5:HA 1:ALA_6:HN 0 4.18 4.18 25 25 1000 0
1:ALA_6:HA 1:LYS+_7:HN 0 4.95 4.95 25 25 1000 0
1:LYS+_7:HA 1:ALA_8:HN 0 4.15 4.15 25 25 1000 0
1:ALA_8:HA 1:HISD_9:HN 0 3.58 3.58 25 25 1000 0
1:HISD_9:HA 1:ALA_10:HN 0 3.8 3.8 25 25 1000 0
1:ALA_10:HA 1:LYS+_11:HN 0 3.48 3.48 25 25 1000 0
1:LYS+_11:HA 1:ALA_12:HN 0 3.83 3.83 25 25 1000 0
1:ALA_12:HA 1:ALA_13:HN 0 3.83 3.83 25 25 1000 0
1:ALA_13:HA 1:GLU-_14:HN 0 3.83 3.83 25 25 1000 0
1:GLU-_14:HA 1:ALA_15:HN 0 3.83 3.83 25 25 1000 0
1:ALA_15:HA 1:GLY_16:HN 0 3.51 3.51 25 25 1000 0
1:GLY_16:HA* 1:CYS_17:HN 0 3.03 3.03 25 25 1000 0
1:CYS_1C:HA 1:GLY_2B:HN 0 4.39 4.39 25 25 1000 0
1:GLY_2B:HA* 1:ALA_20:HN 0 3.82 3.82 25 25 1000 0
1:ALA_20:HA 1:GLU-_21:HN 0 3.82 3.82 25 25 1000 0
1:GLU-_21:HA 1:ALA_22:HN 0 3.24 3.24 25 25 1000 0
1:ALA_22:HA 1:ALA_23:HN 0 4.14 4.14 25 25 1000 0
1:ALA_23:HA 1:LYS+_24:HN 0 4.41 4.41 25 25 1000 0
1:LYS+_24:HA 1:ALA_25:HN 0 4.15 4.15 25 25 1000 0
1:ALA_25:HA 1:HISD_26:HN 0 4.02 4.02 25 25 1000 0
1:HISD_26:HA 1:ALA_27:HN 0 3.8 3.8 25 25 1000 0
1:ALA_27:HA 1:LYS+_28:HN 0 3.48 3.48 25 25 1000 0
1:LYS+_28:HA 1:ALA_29:HN 0 3.74 3.74 25 25 1000 0
1:ALA_29:HA 1:ALA_30:HN 0 3.83 3.83 25 25 1000 0
1:ALA_30:HA 1:GLU-_31:HN 0 3.83 3.83 25 25 1000 0
1:GLU-_31:HA 1:ALA_32:HN 0 3.83 3.83 25 25 1000 0
1:ALA_32:HA 1:GLY_33:HN 0 3.52 3.52 25 25 1000 0
1:GLY_33:HA* 1:CYSN_34:HN 0 3.03 3.03 25 25 1000 0
1:CYS_1D:HN 1:GLY_2:HN 0 3.34 3.34 25 25 1000 0
1:GLY_2:HN 1:ALA_3:HN 0 3.12 3.12 25 25 1000 0
1:ALA_3:HN 1:GLU-_4:HN 0 2.74 2.74 25 25 1000 0
1:GLU-_4:HN 1:ALA_5:HN 0 3.48 3.48 25 25 1000 0
1:ALA_5:HN 1:ALA_6:HN 0 3.59 3.59 25 25 1000 0
1:ALA_8:HN 1:HISD_9:HN 0 3.23 3.23 25 25 1000 0
1:HISD_9:HN 1:ALA_10:HN 0 4.77 4.77 25 25 1000 0
1:ALA_10:HN 1:LYS+_11:HN 0 3.79 3.79 25 25 1000 0
1:LYS+_11:HN 1:ALA_12:HN 0 3.01 3.01 25 25 1000 0
1:ALA_12:HN 1:ALA_13:HN 0 3.55 3.55 25 25 1000 0
1:ALA_13:HN 1:GLU-_14:HN 0 3.62 3.62 25 25 1000 0
1:GLU-_14:HN 1:ALA_15:HN 0 3.09 3.09 25 25 1000 0
1:ALA_15:HN 1:GLY_16:HN 0 3.24 3.24 25 25 1000 0
1:CYS_1C:HN 1:GLY_2B:HN 0 3.34 3.34 25 25 1000 0
1:GLY_2B:HN 1:ALA_20:HN 0 3.09 3.09 25 25 1000 0
1:ALA_20:HN 1:GLU-_21:HN 0 3.46 3.46 25 25 1000 0
1:GLU-_21:HN 1:ALA_22:HN 0 3.48 3.48 25 25 1000 0
1:ALA_22:HN 1:ALA_23:HN 0 3.46 3.46 25 25 1000 0
1:ALA_25:HN 1:HISD_26:HN 0 3.23 3.23 25 25 1000 0
1:HISD_26:HN 1:ALA_27:HN 0 4.79 4.79 25 25 1000 0
1:ALA_27:HN 1:LYS+_28:HN 0 3.79 3.79 25 25 1000 0
1:LYS+_28:HN 1:ALA_29:HN 0 3 3 25 25 1000 0
1:ALA_29:HN 1:ALA_30:HN 0 3.53 3.53 25 25 1000 0
1:ALA_30:HN 1:GLU-_31:HN 0 3.62 3.62 25 25 1000 0
1:GLU-_31:HN 1:ALA_32:HN 0 3.09 3.09 25 25 1000 0
1:ALA_32:HN 1:GLY_33:HN 0 3.29 3.29 25 25 1000 0
1:CYS_1D:HB* 1:GLY_2:HN 0 4.91 4.91 25 25 1000 0
1:ALA_3:HB* 1:GLU-_4:HN 0 3.71 3.71 25 25 1000 0
1:GLU-_4:HB* 1:ALA_5:HN 0 3.48 3.48 25 25 1000 0
1:ALA_5:HB* 1:ALA_6:HN 0 2.98 2.98 25 25 1000 0
1:ALA_6:HB* 1:LYS+_7:HN 0 2.91 2.91 25 25 1000 0
1:LYS+_7:HB* 1:ALA_8:HN 0 3.17 3.17 25 25 1000 0
1:ALA_8:HB* 1:HISD_9:HN 0 3.71 3.71 25 25 1000 0
1:HISD_9:HB* 1:ALA_10:HN 0 3.49 3.49 25 25 1000 0
1:ALA_10:HB* 1:LYS+_11:HN 0 3.18 3.18 25 25 1000 0
1:LYS+_11:HB* 1:ALA_12:HN 0 3.18 3.18 25 25 1000 0
1:ALA_12:HB* 1:ALA_13:HN 0 3.37 3.37 25 25 1000 0
1:ALA_15:HB* 1:GLY_16:HN 0 3.57 3.57 25 25 1000 0
1:CYS_1C:HB* 1:GLY_2B:HN 0 4.91 4.91 25 25 1000 0
1:ALA_20:HB* 1:GLU-_21:HN 0 3.87 3.87 25 25 1000 0
1:GLU-_21:HB* 1:ALA_22:HN 0 3.24 3.24 25 25 1000 0
1:ALA_22:HB* 1:ALA_23:HN 0 3.04 3.04 25 25 1000 0
1:ALA_23:HB* 1:LYS+_24:HN 0 2.91 2.91 25 25 1000 0
1:LYS+_24:HB* 1:ALA_25:HN 0 3.17 3.17 25 25 1000 0
1:ALA_25:HB* 1:HISD_26:HN 0 3.71 3.71 25 25 1000 0
1:HISD_26:HB* 1:ALA_27:HN 0 3.49 3.49 25 25 1000 0
1:ALA_27:HB* 1:LYS+_28:HN 0 3.18 3.18 25 25 1000 0
1:LYS+_28:HB* 1:ALA_29:HN 0 3.06 3.06 25 25 1000 0
1:ALA_29:HB* 1:ALA_30:HN 0 3.37 3.37 25 25 1000 0
1:ALA_32:HB* 1:GLY_33:HN 0 3.57 3.57 25 25 1000 0
1:ALA_3:HA 1:ALA_6:HN 0 4.52 4.52 25 25 1000 0
1:GLU-_4:HA 1:LYS+_7:HN 0 4.35 4.35 25 25 1000 0
1:ALA_5:HA 1:ALA_8:HN 0 4.59 4.59 25 25 1000 0
1:ALA_6:HA 1:HISD_9:HN 0 4.69 4.69 25 25 1000 0
1:LYS+_7:HA 1:ALA_10:HN 0 4.96 4.96 25 25 1000 0
1:ALA_8:HA 1:LYS+_11:HN 0 4.69 4.69 25 25 1000 0
1:HISD_9:HA 1:ALA_12:HN 0 4.64 4.64 25 25 1000 0
1:ALA_10:HA 1:ALA_13:HN 0 4.63 4.63 25 25 1000 0
1:LYS+_11:HA 1:GLU-_14:HN 0 4.22 4.22 25 25 1000 0
1:ALA_13:HN 1:GLY_16:HA* 0 5 4.13 25 25 1000 0
1:GLU-_14:HN 1:CYS_17:HA 0 4.24 4.24 25 25 1000 0
1:ALA_20:HA 1:ALA_23:HN 0 4.52 4.52 25 25 1000 0
1:GLU-_21:HA 1:LYS+_24:HN 0 4.35 4.35 25 25 1000 0
1:ALA_22:HA 1:ALA_25:HN 0 4.59 4.59 25 25 1000 0
1:ALA_23:HA 1:HISD_26:HN 0 4.69 4.69 25 25 1000 0
1:LYS+_24:HA 1:ALA_27:HN 0 4.96 4.96 25 25 1000 0
1:ALA_25:HA 1:LYS+_28:HN 0 4.69 4.69 25 25 1000 0
1:HISD_26:HA 1:ALA_29:HN 0 4.78 4.78 25 25 1000 0
1:ALA_27:HA 1:ALA_30:HN 0 4.63 4.63 25 25 1000 0
1:LYS+_28:HA 1:GLU-_31:HN 0 3.95 3.95 25 25 1000 0
1:ALA_30:HN 1:GLY_33:HA* 0 5 5 25 25 1000 0
1:GLU-_31:HN 1:CYSN_34:HA 0 4.39 4.39 25 25 1000 0
1:ALA_3:HB* 1:ALA_6:HN 0 4.99 3.9 25 25 1000 0
1:GLU-_4:HB* 1:LYS+_7:HN 0 4.99 6.79 25 25 1000 0
1:ALA_6:HB* 1:HISD_9:HN 0 4.99 3.9 25 25 1000 0
1:ALA_8:HB* 1:LYS+_11:HN 0 4.99 4.2 25 25 1000 0
1:ALA_20:HB* 1:ALA_23:HN 0 4.99 3.9 25 25 1000 0
1:GLU-_21:HB* 1:LYS+_24:HN 0 6.79 6.79 25 25 1000 0
1:ALA_23:HB* 1:HISD_26:HN 0 4.99 3.9 25 25 1000 0
1:ALA_25:HB* 1:LYS+_28:HN 0 4.99 4.2 25 25 1000 0
1:ALA_3:HA 1:ALA_6:HB* 0 3.77 3.77 25 25 1000 0
1:GLU-_4:HA 1:LYS+_7:HB* 0 3.14 3.14 25 25 1000 0
1:ALA_5:HA 1:ALA_8:HB* 0 3.36 3.36 25 25 1000 0
1:ALA_6:HA 1:HISD_9:HB* 0 3.42 3.42 25 25 1000 0
1:LYS+_7:HA 1:ALA_10:HB* 0 3.42 3.42 25 25 1000 0
1:ALA_8:HA 1:LYS+_11:HB* 0 2.98 2.98 25 25 1000 0
1:HISD_9:HA 1:ALA_12:HB* 0 3.86 3.86 25 25 1000 0
1:ALA_10:HA 1:ALA_13:HB* 0 3.34 3.34 25 25 1000 0
1:LYS+_11:HA 1:GLU-_14:HB* 0 3.79 3.79 25 25 1000 0
1:ALA_20:HA 1:ALA_23:HB* 0 3.77 3.77 25 25 1000 0
1:GLU-_21:HA 1:LYS+_24:HB* 0 3.14 3.14 25 25 1000 0
1:ALA_22:HA 1:ALA_25:HB* 0 3.79 3.79 25 25 1000 0
1:ALA_23:HA 1:HISD_26:HB* 0 3.42 3.42 25 25 1000 0
1:LYS+_24:HA 1:ALA_27:HB* 0 3.42 3.42 25 25 1000 0
1:ALA_25:HA 1:LYS+_28:HB* 0 3.2 3.2 25 25 1000 0
1:HISD_26:HA 1:ALA_29:HB* 0 3.86 3.86 25 25 1000 0
1:ALA_27:HA 1:ALA_30:HB* 0 3.34 3.34 25 25 1000 0
1:LYS+_28:HA 1:GLU-_31:HB* 0 3.79 3.79 25 25 1000 0
1:ALA_22:HB* 1:ALA_23:HA 0 3.98 3.98 25 25 1000 0
1:HISD_9:HD2 1:ALA_8:HB* 0 4.52 4.52 25 25 1000 0
1:HISD_9:HD2 1:HISD_9:HA 0 4.6 4.6 25 25 1000 0
1:HISD_9:HD2 1:HISD_9:HN 0 4.47 4.47 25 25 1000 0
1:HISD_9:HE1 1:ALA_5:HB* 0 3.2 3.2 25 25 1000 0
1:HISD_26:HD2 1:ALA_25:HB* 0 3.36 2.58 25 25 1000 0
1:HISD_26:HD2 1:HISD_26:HA 0 2.66 2.66 25 25 1000 0
1:HISD_26:HD2 1:HISD_26:HN 0 4.47 4.47 25 25 1000 0 
1:HISD_26:HE1 1:ALA_22:HB* 0 3.2 3.2 25 25 1000 0 
!         
#NMR_dihedral         
! This is the phi angel restraints   
1:GLY_2:C 1:ALA_3:N 1:ALA_3:CA 1:ALA_3:C -100 -20 100 100 1000 
1:ALA_3:C 1:GLU-_4:N 1:GLU-_4:CA 1:GLU-_4:C -100 -20 100 100 1000 
1:GLU-_4:C 1:ALA_5:N 1:ALA_5:CA 1:ALA_5:C -100 -20 100 100 1000 
1:ALA_5:C 1:ALA_6:N 1:ALA_6:CA 1:ALA_6:C -100 -20 100 100 1000 
1:ALA_6:C 1:LYS+_7:N 1:LYS+_7:CA 1:LYS+_7:C -100 -20 100 100 1000 planarity
1:LYS+_7:C 1:ALA_8:N 1:ALA_8:CA 1:ALA_8:C -100 -20 100 100 1000 
1:ALA_8:C 1:HISD_9:N 1:HISD_9:CA 1:HISD_9:C -100 -20 100 100 1000 
1:HISD_9:C 1:ALA_10:N 1:ALA_10:CA 1:ALA_10:C -100 -20 100 100 1000 
1:ALA_10:C 1:LYS+_11:N 1:LYS+_11:CA 1:LYS+_11:C -100 -20 100 100 1000 
1:LYS+_11:C 1:ALA_12:N 1:ALA_12:CA 1:ALA_12:C -100 -20 100 100 1000 
1:ALA_12:C 1:ALA_13:N 1:ALA_13:CA 1:ALA_13:C -100 -20 100 100 1000 
1:ALA_13:C 1:GLU-_14:N 1:GLU-_14:CA 1:GLU-_14:C -100 -20 100 100 1000
1:GLU-_14:C 1:ALA_15:N 1:ALA_15:CA 1:ALA_15:C -100 -20 100 100 1000
1:ALA_15:C 1:GLY_16:N 1:GLY_16:CA 1:GLY_16:C -100 -20 100 100 1000
1:GLY_2B:C 1:ALA_20:N 1:ALA_20:CA 1:ALA_20:C -100 -20 100 100 1000
1:ALA_20:C 1:GLU-_21:N 1:GLU-_21:CA 1:GLU-_21:C -100 -20 100 100 1000
1:GLU-_21:C 1:ALA_22:N 1:ALA_22:CA 1:ALA_22:C -100 -20 100 100 1000
1:ALA_22:C 1:ALA_23:N 1:ALA_23:CA 1:ALA_23:C -100 -20 100 100 1000
1:ALA_23:C 1:LYS+_24:N 1:LYS+_24:CA 1:LYS+_24:C -100 -20 100 100 1000
1:LYS+_24:C 1:ALA_25:N 1:ALA_25:CA 1:ALA_25:C -100 -20 100 100 1000
1:ALA_25:C 1:HISD_26:N 1:HISD_26:CA 1:HISD_26:C -100 -20 100 100 1000
1:HISD_26:C 1:ALA_27:N 1:ALA_27:CA 1:ALA_27:C -100 -20 100 100 1000
1:ALA_27:C 1:LYS+_28:N 1:LYS+_28:CA 1:LYS+_28:C -100 -20 100 100 1000
1:LYS+_28:C 1:ALA_29:N 1:ALA_29:CA 1:ALA_29:C -100 -20 100 100 1000
1:ALA_29:C 1:ALA_30:N 1:ALA_30:CA 1:ALA_30:C -100 -20 100 100 1000
1:ALA_30:C 1:GLU-_31:N 1:GLU-_31:CA 1:GLU-_31:C -100 -20 100 100 1000
1:GLU-_31:C 1:ALA_32:N 1:ALA_32:CA 1:ALA_32:C -100 -20 100 100 1000
1:ALA_32:C 1:GLY_33:N 1:GLY_33:CA 1:GLY_33:C -100 -20 100 100 1000
!this is the restraints to fix the peptide bond
1:CYS_1D:CA 1:CYS_1D:C 1:GLY_2:N 1:GLY_2:CA 170 -170 100 100 1000
1:GLY_2:CA 1:GLY_2:C 1:ALA_3:N 1:ALA_3:CA 170 -170 100 100 1000
1:ALA_3:CA 1:ALA_3:C 1:GLU-_4:N 1:GLU-_4:CA 170 -170 100 100 1000
1:GLU-_4:CA 1:GLU-_4:C 1:ALA_5:N 1:ALA_5:CA 170 -170 100 100 1000
1:ALA_5:CA 1:ALA_5:C 1:ALA_6:N 1:ALA_6:CA 170 -170 100 100 1000
1:ALA_6:CA 1:ALA_6:C 1:LYS+_7:N 1:LYS+_7:CA 170 -170 100 100 1000
1:LYS+_7:CA 1:LYS+_7:C 1:ALA_8:N 1:ALA_8:CA 170 -170 100 100 1000
1:ALA_8:CA 1:ALA_8:C 1:HISD_9:N 1:HISD_9:CA 170 -170 100 100 1000
1:HISD_9:CA 1:HISD_9:C 1:ALA_10:N 1:ALA_10:CA 170 -170 100 100 1000
1:ALA_10:CA 1:ALA_10:C 1:LYS+_11:N 1:LYS+_11:CA 170 -170 100 100 1000
1:LYS+_11:CA 1:LYS+_11:C 1:ALA_12:N 1:ALA_12:CA 170 -170 100 100 1000
1:ALA_12:CA 1:ALA_12:C 1:ALA_13:N 1:ALA_13:CA 170 -170 100 100 1000
1:ALA_13:CA 1:ALA_13:C 1:GLU-_14:N 1:GLU-_14:CA 170 -170 100 100 1000
1:GLU-_14:CA 1:GLU-_14:C 1:ALA_15:N 1:ALA_15:CA 170 -170 100 100 1000
1:ALA_15:CA 1:ALA_15:C 1:GLY_16:N 1:GLY_16:CA 170 -170 100 100 1000
1:GLY_16:CA 1:GLY_16:C 1:CYS_17:N 1:CYS_17:CA 170 -170 100 100 1000
1:CYS_1C:CA 1:CYS_1C:C 1:GLY_2B:N 1:GLY_2B:CA 170 -170 100 100 1000
1:GLY_2B:CA 1:GLY_2B:C 1:ALA_20:N 1:ALA_20:CA 170 -170 100 100 1000
1:ALA_20:CA 1:ALA_20:C 1:GLU-_21:N 1:GLU-_21:CA 170 -170 100 100 1000
1:GLU-_21:CA 1:GLU-_21:C 1:ALA_22:N 1:ALA_22:CA 170 -170 100 100 1000
1:ALA_22:CA 1:ALA_22:C 1:ALA_23:N 1:ALA_23:CA 170 -170 100 100 1000
1:ALA_23:CA 1:ALA_23:C 1:LYS+_24:N 1:LYS+_24:CA 170 -170 100 100 1000
1:LYS+_24:CA 1:LYS+_24:C 1:ALA_25:N 1:ALA_25:CA 170 -170 100 100 1000
1:ALA_25:CA 1:ALA_25:C 1:HISD_26:N 1:HISD_26:CA 170 -170 100 100 1000
1:HISD_26:CA 1:HISD_26:C 1:ALA_27:N 1:ALA_27:CA 170 -170 100 100 1000
1:ALA_27:CA 1:ALA_27:C 1:LYS+_28:N 1:LYS+_28:CA 170 -170 100 100 1000
1:LYS+_28:CA 1:LYS+_28:C 1:ALA_29:N 1:ALA_29:CA 170 -170 100 100 1000
1:ALA_29:CA 1:ALA_29:C 1:ALA_30:N 1:ALA_30:CA 170 -170 100 100 1000
1:ALA_30:CA 1:ALA_30:C 1:GLU-_31:N 1:GLU-_31:CA 170 -170 100 100 1000
1:GLU-_31:CA 1:GLU-_31:C 1:ALA_32:N 1:ALA_32:CA 170 -170 100 100 1000
1:ALA_32:CA 1:ALA_32:C 1:GLY_33:N 1:GLY_33:CA 170 -170 100 100 1000
1:GLY_33:CA 1:GLY_33:C 1:CYSN_34:N 1:CYSN_34:CA 170 -170 100 100 1000
!this is the restraints to fix the porphyrin plane
1:FRAG_1E:CO2 1:PORN_1B:N6B 1:PORN_1B:C6C 1:PORN_1B:CB 0 0 5000 500 1000
1:FRAG_1E:CO2 1:PORN_1B:N8B 1:PORN_1B:C8A 1:PORN_1B:CD 0 0 5000 500 1000
1:FRAG_1E:CO2 1:PORN_1B:N2B 1:PORN_1B:C2C 1:PORN_1B:CD 0 0 5000 500 1000
1:FRAG_1E:CO2 1:PORN_1B:N4B1 1:PORN_1B:C4A 1:PORN_1B:CB 0 0 5000 500 1000
!this is used to fix Im ring  
1:HISD_9:CG 1:HISD_9:ND1 1:HISD_9:CE1 1:HISD_9:NE2 0 0 1000 100 1000
1:HISD_9:ND1 1:HISD_9:CE1 1:HISD_9:NE2 1:HISD_9:CD2 0 0 1000 100 1000
1:HISD_26:CG 1:HISD_26:ND1 1:HISD_26:CE1 1:HISD_26:NE2 0 0 1000 100 1000
1:HISD_26:ND1 1:HISD_26:CE1 1:HISD_26:NE2 1:HISD_26:CD2 0 0 1000 100 1000
!        

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    ACE   0          1H        ACE   0  -3.876  -6.743   1.069
    2   2H    ACE   0          2H        ACE   0  -5.332  -7.360   0.220
    3   3H    ACE   0          3H        ACE   0  -4.976  -7.882   1.889
    4    H    CYS   1           H        CYS   1  -6.316  -3.988   1.755
    5    HA   CYS   1           HA       CYS   1  -4.918  -5.175  -0.809
    6   1HB   CYS   1          2HB       CYS   1  -6.956  -3.689  -1.031
    7   2HB   CYS   1          1HB       CYS   1  -6.098  -2.367  -0.216
    8    H    GLY   2           H        GLY   2  -3.675  -3.465   2.072
    9   1HA   GLY   2          1HA       GLY   2  -1.026  -3.043   0.654
   10   2HA   GLY   2          2HA       GLY   2  -1.992  -1.623   1.007
   11    H    ALA   3           H        ALA   3  -0.731  -4.503   2.819
   12    HA   ALA   3           HA       ALA   3  -0.186  -2.856   5.253
   13   1HB   ALA   3          1HB       ALA   3   0.841  -4.937   6.074
   14   2HB   ALA   3          2HB       ALA   3   0.747  -5.667   4.440
   15   3HB   ALA   3          3HB       ALA   3  -0.757  -5.255   5.339
   16    H    GLU   4           H        GLU   4   2.041  -4.120   2.664
   17    HA   GLU   4           HA       GLU   4   4.440  -2.679   3.459
   18   1HB   GLU   4          1HB       GLU   4   3.286  -3.388   0.768
   19   2HB   GLU   4          2HB       GLU   4   4.904  -2.710   1.023
   20   1HG   GLU   4          2HG       GLU   4   5.724  -4.709   2.178
   21   2HG   GLU   4          1HG       GLU   4   4.106  -5.378   2.369
   22    H    ALA   5           H        ALA   5   1.719  -1.663   1.514
   23    HA   ALA   5           HA       ALA   5   2.352   1.268   0.956
   24   1HB   ALA   5          1HB       ALA   5  -0.123   1.412   0.648
   25   2HB   ALA   5          2HB       ALA   5  -0.382  -0.121   1.440
   26   3HB   ALA   5          3HB       ALA   5   0.444  -0.101  -0.132
   27    H    ALA   6           H        ALA   6   0.408  -0.304   3.675
   28    HA   ALA   6           HA       ALA   6   0.049   2.070   5.362
   29   1HB   ALA   6          1HB       ALA   6  -0.215   0.369   7.106
   30   2HB   ALA   6          2HB       ALA   6   0.548  -0.867   6.094
   31   3HB   ALA   6          3HB       ALA   6  -1.025  -0.174   5.591
   32    H    LYS   7           H        LYS   7   2.819  -0.401   5.368
   33    HA   LYS   7           HA       LYS   7   4.362   1.009   7.439
   34   1HB   LYS   7          2HB       LYS   7   4.739  -1.387   6.653
   35   2HB   LYS   7          1HB       LYS   7   5.398  -0.770   5.151
   36   1HG   LYS   7          2HG       LYS   7   7.248  -1.421   6.616
   37   2HG   LYS   7          1HG       LYS   7   7.301   0.317   6.360
   38   1HD   LYS   7          2HD       LYS   7   6.093   0.635   8.629
   39   2HD   LYS   7          1HD       LYS   7   6.193  -1.083   8.917
   40   1HE   LYS   7          2HE       LYS   7   8.622   0.828   8.439
   41   2HE   LYS   7          1HE       LYS   7   7.949   0.498  10.027
   42   1HZ   LYS   7          1HZ       LYS   7   8.432  -1.941   9.693
   43   2HZ   LYS   7          2HZ       LYS   7   9.825  -1.084   9.566
   44   3HZ   LYS   7          3HZ       LYS   7   9.078  -1.659   8.218
   45    H    ALA   8           H        ALA   8   4.592   1.394   3.878
   46    HA   ALA   8           HA       ALA   8   6.338   3.717   3.751
   47   1HB   ALA   8          1HB       ALA   8   3.893   3.111   2.074
   48   2HB   ALA   8          2HB       ALA   8   5.555   2.468   1.837
   49   3HB   ALA   8          3HB       ALA   8   5.228   4.235   1.701
   50    H    HIS   9           H        HIS   9   2.709   3.633   4.190
   51    HA   HIS   9           HA       HIS   9   2.289   6.563   4.515
   52   1HB   HIS   9          2HB       HIS   9   0.739   4.136   5.551
   53   2HB   HIS   9          1HB       HIS   9   0.099   5.761   5.473
   54    HD1  HIS   9           HD1      HIS   9  -1.237   3.092   4.195
   55    HD2  HIS   9           HD2      HIS   9   1.096   6.034   2.098
   56    HE1  HIS   9           HE1      HIS   9  -1.905   3.039   1.667
   57    H    ALA  10           H        ALA  10   2.205   4.386   7.593
   58    HA   ALA  10           HA       ALA  10   3.090   6.143   9.349
   59   1HB   ALA  10          1HB       ALA  10   4.248   4.115  10.390
   60   2HB   ALA  10          2HB       ALA  10   2.706   3.641   9.635
   61   3HB   ALA  10          3HB       ALA  10   4.248   3.303   8.811
   62    H    LYS  11           H        LYS  11   5.440   4.795   7.062
   63    HA   LYS  11           HA       LYS  11   7.822   6.032   8.399
   64   1HB   LYS  11          2HB       LYS  11   8.003   3.976   6.938
   65   2HB   LYS  11          1HB       LYS  11   7.546   4.932   5.548
   66   1HG   LYS  11          1HG       LYS  11   9.881   4.608   5.357
   67   2HG   LYS  11          2HG       LYS  11   9.723   6.293   5.775
   68   1HD   LYS  11          1HD       LYS  11  10.285   4.112   7.890
   69   2HD   LYS  11          2HD       LYS  11  11.591   4.765   6.937
   70   1HE   LYS  11          2HE       LYS  11   9.774   6.551   8.712
   71   2HE   LYS  11          1HE       LYS  11  11.149   5.748   9.336
   72   1HZ   LYS  11          1HZ       LYS  11  11.587   7.987   8.768
   73   2HZ   LYS  11          2HZ       LYS  11  12.592   7.100   7.814
   74   3HZ   LYS  11          3HZ       LYS  11  11.239   7.852   7.172
   75    H    ALA  12           H        ALA  12   5.852   6.965   5.658
   76    HA   ALA  12           HA       ALA  12   7.096   9.606   5.146
   77   1HB   ALA  12          1HB       ALA  12   5.074   9.933   3.737
   78   2HB   ALA  12          2HB       ALA  12   4.312   8.481   4.412
   79   3HB   ALA  12          3HB       ALA  12   5.791   8.360   3.415
   80    H    ALA  13           H        ALA  13   3.763   9.294   6.396
   81    HA   ALA  13           HA       ALA  13   3.360  11.432   8.072
   82   1HB   ALA  13          1HB       ALA  13   2.870   8.520   8.911
   83   2HB   ALA  13          2HB       ALA  13   1.858   9.469   7.791
   84   3HB   ALA  13          3HB       ALA  13   1.967   9.946   9.504
   85    H    GLU  14           H        GLU  14   5.714   9.259   8.929
   86    HA   GLU  14           HA       GLU  14   6.546  10.495  11.623
   87   1HB   GLU  14          2HB       GLU  14   6.788   8.036  11.338
   88   2HB   GLU  14          1HB       GLU  14   7.715   8.245   9.882
   89   1HG   GLU  14          2HG       GLU  14   9.322   9.625  11.821
   90   2HG   GLU  14          1HG       GLU  14   8.640   8.301  12.741
   91    H    ALA  15           H        ALA  15   8.539   9.904   8.684
   92    HA   ALA  15           HA       ALA  15   9.835  12.670   9.002
   93   1HB   ALA  15          1HB       ALA  15  11.642  11.743   7.588
   94   2HB   ALA  15          2HB       ALA  15  11.264  10.631   8.923
   95   3HB   ALA  15          3HB       ALA  15  10.685  10.271   7.267
   96    H    GLY  16           H        GLY  16   8.006  11.096   6.497
   97   1HA   GLY  16          2HA       GLY  16   8.089  13.338   4.425
   98   2HA   GLY  16          1HA       GLY  16   7.407  11.709   4.225
   99    H    CYS  17           H        CYS  17   5.374  12.015   3.831
  100    HA   CYS  17           HA       CYS  17   3.705  12.385   6.195
  101   1HB   CYS  17          2HB       CYS  17   3.437  14.745   5.873
  102   2HB   CYS  17          1HB       CYS  17   3.873  14.707   4.174
  103   1HN   NH2  18          1HN       NH2  18   3.512  12.653   2.653
  104   2HN   NH2  18          2HN       NH2  18   2.429  11.267   2.399
  105   1H    ACE   0          1H        ACE   0 -12.105   0.820  -6.575
  106   2H    ACE   0          2H        ACE   0 -11.923  -0.717  -5.701
  107   3H    ACE   0          3H        ACE   0 -11.232  -0.526  -7.349
  108    H    CYS   1           H        CYS   1  -9.610  -1.367  -5.637
  109    HA   CYS   1           HA       CYS   1  -8.133   0.660  -3.848
  110   1HB   CYS   1          1HB       CYS   1  -8.199  -1.813  -3.305
  111   2HB   CYS   1          2HB       CYS   1  -7.194  -2.179  -4.722
  112    H    GLY   2           H        GLY   2  -7.773   0.135  -7.306
  113   1HA   GLY   2          2HA       GLY   2  -5.019   1.450  -7.396
  114   2HA   GLY   2          1HA       GLY   2  -5.936   0.935  -8.791
  115    H    ALA   3           H        ALA   3  -8.391   2.297  -8.430
  116    HA   ALA   3           HA       ALA   3  -7.622   5.112  -9.089
  117   1HB   ALA   3          1HB       ALA   3  -9.353   3.856 -10.348
  118   2HB   ALA   3          2HB       ALA   3 -10.036   5.318  -9.589
  119   3HB   ALA   3          3HB       ALA   3 -10.356   3.717  -8.861
  120    H    GLU   4           H        GLU   4  -9.491   3.701  -6.259
  121    HA   GLU   4           HA       GLU   4  -9.660   6.284  -4.929
  122   1HB   GLU   4          1HB       GLU   4 -10.878   3.946  -4.422
  123   2HB   GLU   4          2HB       GLU   4  -9.540   3.712  -3.316
  124   1HG   GLU   4          1HG       GLU   4 -11.494   4.704  -2.125
  125   2HG   GLU   4          2HG       GLU   4 -10.208   5.895  -2.131
  126    H    ALA   5           H        ALA   5  -7.099   3.983  -4.880
  127    HA   ALA   5           HA       ALA   5  -5.098   5.495  -3.102
  128   1HB   ALA   5          1HB       ALA   5  -4.573   3.138  -3.953
  129   2HB   ALA   5          2HB       ALA   5  -4.677   3.726  -5.637
  130   3HB   ALA   5          3HB       ALA   5  -3.383   4.312  -4.621
  131    H    ALA   6           H        ALA   6  -5.750   5.515  -6.755
  132    HA   ALA   6           HA       ALA   6  -3.684   7.259  -7.338
  133   1HB   ALA   6          1HB       ALA   6  -4.942   5.998  -8.981
  134   2HB   ALA   6          2HB       ALA   6  -6.412   6.996  -8.697
  135   3HB   ALA   6          3HB       ALA   6  -4.963   7.738  -9.431
  136    H    LYS   7           H        LYS   7  -7.136   8.009  -6.810
  137    HA   LYS   7           HA       LYS   7  -7.266  10.933  -6.766
  138   1HB   LYS   7          2HB       LYS   7  -9.188   9.119  -6.736
  139   2HB   LYS   7          1HB       LYS   7  -8.858   8.923  -5.032
  140   1HG   LYS   7          2HG       LYS   7  -9.291  11.637  -5.001
  141   2HG   LYS   7          1HG       LYS   7 -10.117  11.316  -6.505
  142   1HD   LYS   7          1HD       LYS   7 -10.692  10.226  -3.682
  143   2HD   LYS   7          2HD       LYS   7 -11.718  11.301  -4.588
  144   1HE   LYS   7          1HE       LYS   7 -11.200   8.289  -5.148
  145   2HE   LYS   7          2HE       LYS   7 -12.591   8.938  -4.335
  146   1HZ   LYS   7          1HZ       LYS   7 -13.254  10.109  -6.416
  147   2HZ   LYS   7          2HZ       LYS   7 -11.917   9.538  -7.208
  148   3HZ   LYS   7          3HZ       LYS   7 -13.076   8.487  -6.675
  149    H    ALA   8           H        ALA   8  -6.753   8.759  -3.854
  150    HA   ALA   8           HA       ALA   8  -6.090  10.767  -1.867
  151   1HB   ALA   8          1HB       ALA   8  -4.761   8.060  -2.361
  152   2HB   ALA   8          2HB       ALA   8  -6.290   8.349  -1.461
  153   3HB   ALA   8          3HB       ALA   8  -4.735   9.040  -0.882
  154    H    HIS   9           H        HIS   9  -4.074   9.428  -4.501
  155    HA   HIS   9           HA       HIS   9  -1.394  10.412  -3.455
  156   1HB   HIS   9          2HB       HIS   9  -2.351   8.906  -5.937
  157   2HB   HIS   9          1HB       HIS   9  -0.682   9.350  -5.658
  158    HD1  HIS   9           HD1      HIS   9  -1.014   6.362  -5.954
  159    HD2  HIS   9           HD2      HIS   9  -1.677   8.406  -2.231
  160    HE1  HIS   9           HE1      HIS   9  -0.996   4.603  -4.048
  161    H    ALA  10           H        ALA  10  -3.266  11.277  -6.482
  162    HA   ALA  10           HA       ALA  10  -2.362  13.887  -6.884
  163   1HB   ALA  10          1HB       ALA  10  -5.266  12.738  -6.947
  164   2HB   ALA  10          2HB       ALA  10  -4.725  14.161  -7.849
  165   3HB   ALA  10          3HB       ALA  10  -4.073  12.553  -8.255
  166    H    LYS  11           H        LYS  11  -4.808  13.007  -4.446
  167    HA   LYS  11           HA       LYS  11  -5.558  15.718  -3.520
  168   1HB   LYS  11          2HB       LYS  11  -6.917  13.797  -2.950
  169   2HB   LYS  11          1HB       LYS  11  -5.590  13.013  -2.111
  170   1HG   LYS  11          2HG       LYS  11  -7.196  13.894  -0.470
  171   2HG   LYS  11          1HG       LYS  11  -5.612  14.630  -0.287
  172   1HD   LYS  11          1HD       LYS  11  -6.621  16.568  -1.877
  173   2HD   LYS  11          2HD       LYS  11  -8.175  15.947  -1.453
  174   1HE   LYS  11          1HE       LYS  11  -5.913  17.010   0.416
  175   2HE   LYS  11          2HE       LYS  11  -7.281  17.946  -0.146
  176   1HZ   LYS  11          1HZ       LYS  11  -7.524  15.433   1.546
  177   2HZ   LYS  11          2HZ       LYS  11  -8.807  16.300   1.011
  178   3HZ   LYS  11          3HZ       LYS  11  -7.774  16.955   2.125
  179    H    ALA  12           H        ALA  12  -3.162  13.524  -2.167
  180    HA   ALA  12           HA       ALA  12  -1.787  15.398  -0.441
  181   1HB   ALA  12          1HB       ALA  12   0.137  13.691  -0.633
  182   2HB   ALA  12          2HB       ALA  12  -1.440  12.949  -0.290
  183   3HB   ALA  12          3HB       ALA  12  -0.752  12.879  -1.937
  184    H    ALA  13           H        ALA  13  -0.371  14.444  -3.666
  185    HA   ALA  13           HA       ALA  13   1.309  16.731  -4.147
  186   1HB   ALA  13          1HB       ALA  13   1.051  15.944  -6.534
  187   2HB   ALA  13          2HB       ALA  13   1.228  14.558  -5.436
  188   3HB   ALA  13          3HB       ALA  13  -0.378  14.994  -6.077
  189    H    GLU  14           H        GLU  14  -1.965  17.009  -3.814
  190    HA   GLU  14           HA       GLU  14  -2.333  19.531  -5.586
  191   1HB   GLU  14          2HB       GLU  14  -4.198  18.213  -5.861
  192   2HB   GLU  14          1HB       GLU  14  -4.203  17.565  -4.260
  193   1HG   GLU  14          2HG       GLU  14  -4.917  20.440  -4.054
  194   2HG   GLU  14          1HG       GLU  14  -5.902  19.654  -5.267
  195    H    ALA  15           H        ALA  15  -3.138  18.704  -2.201
  196    HA   ALA  15           HA       ALA  15  -2.011  21.398  -1.199
  197   1HB   ALA  15          1HB       ALA  15  -3.020  20.560   0.904
  198   2HB   ALA  15          2HB       ALA  15  -4.202  20.456  -0.450
  199   3HB   ALA  15          3HB       ALA  15  -3.366  18.978   0.145
  200    H    GLY  16           H        GLY  16  -0.417  19.324  -2.139
  201   1HA   GLY  16          1HA       GLY  16   1.550  18.115  -2.162
  202   2HA   GLY  16          2HA       GLY  16   2.379  19.487  -1.565
  203    H    CYS  17           HN       CYS  17   0.442  17.254  -0.772
  204    HA   CYS  17           HA       CYS  17  -0.088  15.552   0.713
  205   1HB   CYS  17          2HB       CYS  17   2.294  14.731   0.476
  206   2HB   CYS  17          1HB       CYS  17   2.788  15.700   1.870
  207   1HN   NH2  18          1HN       NH2  18   1.660  18.049   2.681
  208   2HN   NH2  18          2HN       NH2  18   0.268  18.136   3.874
  209    HA   PC3  20           HA       PC3  20  -4.334   7.786   1.107
  210    HB   PC3  20           HB       PC3  20   1.926   9.002   0.250
  211    HC   PC3  20           HC       PC3  20   2.758   3.152  -2.064
  212    HD   PC3  20           HD       PC3  20  -3.507   1.967  -1.551
  213   1H8   PC3  20          1H8       PC3  20  -0.383  11.656   1.698
  214   2H8   PC3  20          2H8       PC3  20   1.005  10.615   2.022
  215   3H8   PC3  20          3H8       PC3  20   0.731  11.239   0.382
  216   1H9   PC3  20          1H9       PC3  20  -6.469   6.994   0.675
  217   2H9   PC3  20          2H9       PC3  20  -7.306   5.473   0.326
  218   3H9   PC3  20          3H9       PC3  20  -6.486   5.699   1.887
  219   1H10  PC3  20          1H10      PC3  20  -2.390  -0.154  -1.931
  220   2H10  PC3  20          2H10      PC3  20  -2.246   0.338  -3.640
  221   3H10  PC3  20          3H10      PC3  20  -0.980  -0.653  -2.879
  222   1H11  PC3  20          1H11      PC3  20   5.298   4.456  -0.871
  223   2H11  PC3  20          2H11      PC3  20   5.419   5.658  -2.176
  224   3H11  PC3  20          3H11      PC3  20   4.541   4.140  -2.461
  225   1H12  PC3  20          1H12      PC3  20  -2.938  11.270   0.495
  226   2H12  PC3  20          2H12      PC3  20  -2.494  11.190   2.174
  227   1H22  PC3  20          1H22      PC3  20  -5.064   9.886   1.104
  228   2H22  PC3  20          2H22      PC3  20  -4.912  11.491   1.770
  229   1H14  PC3  20          1H14      PC3  20  -6.722   3.095   0.525
  230   2H14  PC3  20          2H14      PC3  20  -6.750   3.114  -1.211
  231   1H15  PC3  20          1H15      PC3  20  -6.797   0.848  -0.271
  232   2H15  PC3  20          2H15      PC3  20  -5.408   1.012  -1.286
  233   1H16  PC3  20          1H16      PC3  20   0.755   0.489  -4.259
  234   2H16  PC3  20          2H16      PC3  20   1.957   0.305  -3.014
  235   1H17  PC3  20          1H17      PC3  20   2.787   1.202  -5.235
  236   2H17  PC3  20          2H17      PC3  20   3.276   2.182  -3.901
  237   1H18  PC3  20          1H18      PC3  20   4.676   8.406  -1.426
  238   2H18  PC3  20          2H18      PC3  20   5.206   7.562   0.017
  239   2H19  PC3  20          2H19      PC3  20   2.855   9.573  -0.067
  240   1H19  PC3  20          1H19      PC3  20   3.429   8.742   1.386
  Start of MODEL    2
    1   1H    ACE   0          1H        ACE   0  -7.027  -5.641   1.550
    2   2H    ACE   0          2H        ACE   0  -5.478  -5.374   0.710
    3   3H    ACE   0          3H        ACE   0  -7.024  -5.282  -0.196
    4    H    CYS   1           H        CYS   1  -6.211  -1.677   0.762
    5    HA   CYS   1           HA       CYS   1  -5.453  -3.803  -1.439
    6   1HB   CYS   1          2HB       CYS   1  -4.992  -0.746  -1.301
    7   2HB   CYS   1          1HB       CYS   1  -4.812  -1.786  -2.708
    8    H    GLY   2           H        GLY   2  -3.662  -2.832   1.457
    9   1HA   GLY   2          2HA       GLY   2  -1.089  -3.536   0.377
   10   2HA   GLY   2          1HA       GLY   2  -1.244  -1.802   0.198
   11    H    ALA   3           H        ALA   3  -1.020  -4.373   2.693
   12    HA   ALA   3           HA       ALA   3  -0.643  -2.500   4.933
   13   1HB   ALA   3          1HB       ALA   3   0.299  -5.398   4.557
   14   2HB   ALA   3          2HB       ALA   3   0.203  -4.486   6.096
   15   3HB   ALA   3          3HB       ALA   3  -1.293  -4.859   5.206
   16    H    GLU   4           H        GLU   4   1.813  -3.875   2.631
   17    HA   GLU   4           HA       GLU   4   4.109  -2.471   3.786
   18   1HB   GLU   4          2HB       GLU   4   3.450  -3.322   0.992
   19   2HB   GLU   4          1HB       GLU   4   4.923  -2.424   1.413
   20   1HG   GLU   4          1HG       GLU   4   4.261  -5.226   2.492
   21   2HG   GLU   4          2HG       GLU   4   5.464  -4.859   1.277
   22    H    ALA   5           H        ALA   5   1.694  -1.377   1.502
   23    HA   ALA   5           HA       ALA   5   2.527   1.530   1.101
   24   1HB   ALA   5          1HB       ALA   5  -0.315   0.301   1.229
   25   2HB   ALA   5          2HB       ALA   5   0.699   0.331  -0.237
   26   3HB   ALA   5          3HB       ALA   5   0.157   1.852   0.545
   27    H    ALA   6           H        ALA   6   0.281  -0.006   3.585
   28    HA   ALA   6           HA       ALA   6  -0.167   2.382   5.281
   29   1HB   ALA   6          1HB       ALA   6  -1.343   0.166   5.341
   30   2HB   ALA   6          2HB       ALA   6   0.147  -0.573   6.009
   31   3HB   ALA   6          3HB       ALA   6  -0.691   0.677   6.944
   32    H    LYS   7           H        LYS   7   2.465  -0.176   5.547
   33    HA   LYS   7           HA       LYS   7   3.955   1.040   7.817
   34   1HB   LYS   7          2HB       LYS   7   4.014  -1.352   6.921
   35   2HB   LYS   7          1HB       LYS   7   4.575  -0.783   5.375
   36   1HG   LYS   7          1HG       LYS   7   6.802  -0.091   6.578
   37   2HG   LYS   7          2HG       LYS   7   6.198  -0.997   7.976
   38   1HD   LYS   7          1HD       LYS   7   5.740  -3.016   6.385
   39   2HD   LYS   7          2HD       LYS   7   6.432  -2.071   5.085
   40   1HE   LYS   7          1HE       LYS   7   8.697  -2.059   6.360
   41   2HE   LYS   7          2HE       LYS   7   7.949  -3.124   7.575
   42   1HZ   LYS   7          1HZ       LYS   7   7.263  -4.606   5.562
   43   2HZ   LYS   7          2HZ       LYS   7   7.979  -3.728   4.575
   44   3HZ   LYS   7          3HZ       LYS   7   8.929  -4.559   5.657
   45    H    ALA   8           H        ALA   8   4.331   1.469   4.303
   46    HA   ALA   8           HA       ALA   8   6.335   3.595   4.202
   47   1HB   ALA   8          1HB       ALA   8   5.621   3.933   2.102
   48   2HB   ALA   8          2HB       ALA   8   5.476   2.172   2.331
   49   3HB   ALA   8          3HB       ALA   8   4.018   3.230   2.356
   50    H    HIS   9           H        HIS   9   2.700   3.805   4.286
   51    HA   HIS   9           HA       HIS   9   2.448   6.715   4.503
   52   1HB   HIS   9          1HB       HIS   9   0.704   4.443   5.517
   53   2HB   HIS   9          2HB       HIS   9   0.179   6.110   5.384
   54    HD1  HIS   9           HD1      HIS   9  -1.069   3.424   4.074
   55    HD2  HIS   9           HD2      HIS   9   1.395   6.274   2.025
   56    HE1  HIS   9           HE1      HIS   9  -1.740   3.447   1.556
   57    H    ALA  10           H        ALA  10   2.117   4.628   7.645
   58    HA   ALA  10           HA       ALA  10   2.905   6.451   9.436
   59   1HB   ALA  10          1HB       ALA  10   3.936   4.392  10.580
   60   2HB   ALA  10          2HB       ALA  10   4.000   3.551   9.023
   61   3HB   ALA  10          3HB       ALA  10   2.429   3.956   9.746
   62    H    LYS  11           H        LYS  11   5.332   4.917   7.367
   63    HA   LYS  11           HA       LYS  11   7.793   6.160   8.530
   64   1HB   LYS  11          1HB       LYS  11   7.775   4.110   7.103
   65   2HB   LYS  11          2HB       LYS  11   7.003   4.990   5.812
   66   1HG   LYS  11          2HG       LYS  11   9.279   6.437   5.780
   67   2HG   LYS  11          1HG       LYS  11   9.959   5.032   6.565
   68   1HD   LYS  11          1HD       LYS  11   8.376   5.140   3.895
   69   2HD   LYS  11          2HD       LYS  11  10.103   5.075   3.966
   70   1HE   LYS  11          1HE       LYS  11   8.250   2.782   5.027
   71   2HE   LYS  11          2HE       LYS  11   8.804   2.874   3.360
   72   1HZ   LYS  11          1HZ       LYS  11  10.421   1.527   4.724
   73   2HZ   LYS  11          2HZ       LYS  11  10.662   2.806   5.749
   74   3HZ   LYS  11          3HZ       LYS  11  11.169   2.896   4.202
   75    H    ALA  12           H        ALA  12   5.909   7.167   5.679
   76    HA   ALA  12           HA       ALA  12   7.168   9.824   5.379
   77   1HB   ALA  12          1HB       ALA  12   5.229  10.231   3.815
   78   2HB   ALA  12          2HB       ALA  12   4.487   8.697   4.335
   79   3HB   ALA  12          3HB       ALA  12   6.048   8.690   3.477
   80    H    ALA  13           H        ALA  13   3.775   9.463   6.307
   81    HA   ALA  13           HA       ALA  13   3.036  11.696   7.789
   82   1HB   ALA  13          1HB       ALA  13   2.685   8.802   8.724
   83   2HB   ALA  13          2HB       ALA  13   1.633  10.177   9.144
   84   3HB   ALA  13          3HB       ALA  13   1.715   9.609   7.460
   85    H    GLU  14           H        GLU  14   5.349   9.558   9.123
   86    HA   GLU  14           HA       GLU  14   5.709  11.067  11.770
   87   1HB   GLU  14          2HB       GLU  14   5.670   8.479  11.672
   88   2HB   GLU  14          1HB       GLU  14   7.152   8.541  10.760
   89   1HG   GLU  14          2HG       GLU  14   8.000   8.180  12.916
   90   2HG   GLU  14          1HG       GLU  14   8.090   9.934  12.918
   91    H    ALA  15           H        ALA  15   8.145   9.863   9.329
   92    HA   ALA  15           HA       ALA  15   9.881  12.307   9.856
   93   1HB   ALA  15          1HB       ALA  15  11.567  11.107   8.466
   94   2HB   ALA  15          2HB       ALA  15  10.905  10.043   9.725
   95   3HB   ALA  15          3HB       ALA  15  10.365   9.864   8.032
   96    H    GLY  16           H        GLY  16   8.040  11.191   7.161
   97   1HA   GLY  16          2HA       GLY  16   8.598  13.423   5.166
   98   2HA   GLY  16          1HA       GLY  16   7.545  12.014   4.981
   99    H    CYS  17           H        CYS  17   5.628  12.749   4.662
  100    HA   CYS  17           HA       CYS  17   4.040  13.362   6.948
  101   1HB   CYS  17          2HB       CYS  17   3.269  12.233   4.735
  102   2HB   CYS  17          1HB       CYS  17   2.288  13.660   4.828
  103   1HN   NH2  18          1HN       NH2  18   2.643  15.026   7.471
  104   2HN   NH2  18          2HN       NH2  18   2.841  16.725   6.990
  105   1H    ACE   0          1H        ACE   0  -2.847  -2.881  -5.226
  106   2H    ACE   0          2H        ACE   0  -2.978  -4.610  -5.639
  107   3H    ACE   0          3H        ACE   0  -3.748  -3.991  -4.149
  108    H    CYS   1           H        CYS   1  -4.949  -1.923  -4.824
  109    HA   CYS   1           HA       CYS   1  -7.060  -2.622  -7.022
  110   1HB   CYS   1          1HB       CYS   1  -8.631  -1.235  -5.733
  111   2HB   CYS   1          2HB       CYS   1  -7.967  -2.556  -4.769
  112    H    GLY   2           H        GLY   2  -4.978   0.277  -6.128
  113   1HA   GLY   2          2HA       GLY   2  -4.012   1.627  -7.747
  114   2HA   GLY   2          1HA       GLY   2  -5.097   1.068  -8.990
  115    H    ALA   3           H        ALA   3  -7.495   1.817  -7.598
  116    HA   ALA   3           HA       ALA   3  -7.513   4.689  -8.629
  117   1HB   ALA   3          1HB       ALA   3  -9.785   2.695  -7.969
  118   2HB   ALA   3          2HB       ALA   3  -9.972   4.255  -8.821
  119   3HB   ALA   3          3HB       ALA   3  -9.024   2.938  -9.572
  120    H    GLU   4           H        GLU   4  -9.100   3.242  -5.576
  121    HA   GLU   4           HA       GLU   4  -9.309   5.824  -4.353
  122   1HB   GLU   4          2HB       GLU   4  -9.050   3.063  -3.091
  123   2HB   GLU   4          1HB       GLU   4  -9.359   4.519  -2.165
  124   1HG   GLU   4          1HG       GLU   4 -11.253   3.284  -4.267
  125   2HG   GLU   4          2HG       GLU   4 -11.501   3.369  -2.535
  126    H    ALA   5           H        ALA   5  -6.576   3.846  -4.593
  127    HA   ALA   5           HA       ALA   5  -4.522   5.464  -2.979
  128   1HB   ALA   5          1HB       ALA   5  -4.297   3.770  -5.600
  129   2HB   ALA   5          2HB       ALA   5  -2.926   4.399  -4.747
  130   3HB   ALA   5          3HB       ALA   5  -3.959   3.136  -3.984
  131    H    ALA   6           H        ALA   6  -5.466   5.446  -6.583
  132    HA   ALA   6           HA       ALA   6  -3.719   7.440  -7.280
  133   1HB   ALA   6          1HB       ALA   6  -5.298   7.762  -9.263
  134   2HB   ALA   6          2HB       ALA   6  -4.891   6.064  -8.870
  135   3HB   ALA   6          3HB       ALA   6  -6.483   6.746  -8.408
  136    H    LYS   7           H        LYS   7  -7.204   7.809  -6.585
  137    HA   LYS   7           HA       LYS   7  -7.779  10.647  -6.454
  138   1HB   LYS   7          1HB       LYS   7  -9.474   8.816  -6.361
  139   2HB   LYS   7          2HB       LYS   7  -8.651   8.042  -5.042
  140   1HG   LYS   7          2HG       LYS   7  -9.417  10.171  -3.585
  141   2HG   LYS   7          1HG       LYS   7 -10.616  10.368  -4.856
  142   1HD   LYS   7          1HD       LYS   7 -11.314   7.908  -4.527
  143   2HD   LYS   7          2HD       LYS   7 -10.011   7.688  -3.413
  144   1HE   LYS   7          1HE       LYS   7 -11.528   7.863  -1.830
  145   2HE   LYS   7          2HE       LYS   7 -11.162   9.575  -1.900
  146   1HZ   LYS   7          1HZ       LYS   7 -13.667   9.096  -2.144
  147   2HZ   LYS   7          2HZ       LYS   7 -13.110   9.714  -3.595
  148   3HZ   LYS   7          3HZ       LYS   7 -13.318   8.110  -3.406
  149    H    ALA   8           H        ALA   8  -6.806   8.645  -3.567
  150    HA   ALA   8           HA       ALA   8  -6.255  10.766  -1.667
  151   1HB   ALA   8          1HB       ALA   8  -6.216   8.357  -1.201
  152   2HB   ALA   8          2HB       ALA   8  -4.711   8.182  -2.179
  153   3HB   ALA   8          3HB       ALA   8  -4.715   9.206  -0.719
  154    H    HIS   9           H        HIS   9  -4.239   9.562  -4.385
  155    HA   HIS   9           HA       HIS   9  -1.641  10.860  -3.488
  156   1HB   HIS   9          2HB       HIS   9  -2.531   9.246  -5.913
  157   2HB   HIS   9          1HB       HIS   9  -0.915   9.882  -5.713
  158    HD1  HIS   9           HD1      HIS   9  -1.216   6.860  -6.036
  159    HD2  HIS   9           HD2      HIS   9  -1.698   8.800  -2.223
  160    HE1  HIS   9           HE1      HIS   9  -0.776   5.101  -4.146
  161    H    ALA  10           H        ALA  10  -3.822  11.483  -6.368
  162    HA   ALA  10           HA       ALA  10  -3.160  14.128  -6.923
  163   1HB   ALA  10          1HB       ALA  10  -5.955  12.731  -6.671
  164   2HB   ALA  10          2HB       ALA  10  -5.632  14.141  -7.687
  165   3HB   ALA  10          3HB       ALA  10  -4.878  12.570  -8.074
  166    H    LYS  11           H        LYS  11  -5.251  13.174  -4.207
  167    HA   LYS  11           HA       LYS  11  -6.024  15.945  -3.293
  168   1HB   LYS  11          1HB       LYS  11  -7.310  14.072  -2.509
  169   2HB   LYS  11          2HB       LYS  11  -5.903  13.225  -1.910
  170   1HG   LYS  11          2HG       LYS  11  -7.103  14.019   0.010
  171   2HG   LYS  11          1HG       LYS  11  -5.572  14.836  -0.067
  172   1HD   LYS  11          2HD       LYS  11  -7.455  16.587  -1.495
  173   2HD   LYS  11          1HD       LYS  11  -8.352  15.918  -0.174
  174   1HE   LYS  11          2HE       LYS  11  -7.481  17.835   0.847
  175   2HE   LYS  11          1HE       LYS  11  -6.292  16.650   1.397
  176   1HZ   LYS  11          1HZ       LYS  11  -6.020  18.488  -1.022
  177   2HZ   LYS  11          2HZ       LYS  11  -5.162  18.697   0.313
  178   3HZ   LYS  11          3HZ       LYS  11  -4.898  17.417  -0.703
  179    H    ALA  12           H        ALA  12  -3.550  13.796  -2.031
  180    HA   ALA  12           HA       ALA  12  -1.958  15.589  -0.498
  181   1HB   ALA  12          1HB       ALA  12  -0.132  13.800  -0.966
  182   2HB   ALA  12          2HB       ALA  12  -1.223  13.070  -2.156
  183   3HB   ALA  12          3HB       ALA  12  -1.702  13.171  -0.436
  184    H    ALA  13           H        ALA  13  -0.535  14.649  -3.665
  185    HA   ALA  13           HA       ALA  13   0.765  16.912  -4.469
  186   1HB   ALA  13          1HB       ALA  13   0.615  14.644  -5.635
  187   2HB   ALA  13          2HB       ALA  13  -1.018  15.062  -6.214
  188   3HB   ALA  13          3HB       ALA  13   0.388  15.973  -6.798
  189    H    GLU  14           H        GLU  14  -2.569  17.078  -4.101
  190    HA   GLU  14           HA       GLU  14  -3.044  19.486  -5.955
  191   1HB   GLU  14          2HB       GLU  14  -5.031  18.504  -5.760
  192   2HB   GLU  14          1HB       GLU  14  -4.813  17.875  -4.172
  193   1HG   GLU  14          2HG       GLU  14  -5.206  20.909  -4.281
  194   2HG   GLU  14          1HG       GLU  14  -6.573  19.917  -4.757
  195    H    ALA  15           H        ALA  15  -2.645  18.925  -2.460
  196    HA   ALA  15           HA       ALA  15  -1.228  21.685  -2.286
  197   1HB   ALA  15          1HB       ALA  15  -2.757  21.056  -0.410
  198   2HB   ALA  15          2HB       ALA  15  -1.086  21.190   0.173
  199   3HB   ALA  15          3HB       ALA  15  -1.814  19.580  -0.080
  200    H    GLY  16           H        GLY  16   0.234  18.925  -0.945
  201   1HA   GLY  16          2HA       GLY  16   2.301  18.458  -2.778
  202   2HA   GLY  16          1HA       GLY  16   3.081  18.928  -1.239
  203    H    CYS  17           HN       CYS  17   1.669  18.007   0.601
  204    HA   CYS  17           HA       CYS  17   0.040  15.733   0.001
  205   1HB   CYS  17          1HB       CYS  17   1.226  14.054   1.518
  206   2HB   CYS  17          2HB       CYS  17   2.349  14.589   0.256
  207   1HN   NH2  18          1HN       NH2  18  -1.324  15.261   2.220
  208   2HN   NH2  18          2HN       NH2  18  -1.454  16.777   3.153
  209    HA   PC3  20           HA       PC3  20   0.831   9.930   0.626
  210    HB   PC3  20           HB       PC3  20  -4.856   6.969   0.875
  211    HC   PC3  20           HC       PC3  20  -2.259   1.757  -1.475
  212    HD   PC3  20           HD       PC3  20   3.220   4.920  -2.612
  213   1H8   PC3  20          1H8       PC3  20  -5.265   8.937   1.770
  214   2H8   PC3  20          2H8       PC3  20  -4.237   9.593   3.055
  215   3H8   PC3  20          3H8       PC3  20  -4.578  10.571   1.627
  216   1H9   PC3  20          1H9       PC3  20   3.343  10.635  -0.896
  217   2H9   PC3  20          2H9       PC3  20   4.597   9.594  -0.184
  218   3H9   PC3  20          3H9       PC3  20   3.205  10.084   0.789
  219   1H10  PC3  20          1H10      PC3  20   2.426   1.672  -4.476
  220   2H10  PC3  20          2H10      PC3  20   3.309   1.625  -2.935
  221   3H10  PC3  20          3H10      PC3  20   3.362   3.076  -3.963
  222   1H11  PC3  20          1H11      PC3  20  -5.873   2.261  -1.716
  223   2H11  PC3  20          2H11      PC3  20  -4.304   1.441  -1.843
  224   3H11  PC3  20          3H11      PC3  20  -5.181   1.479  -0.280
  225   1H12  PC3  20          1H12      PC3  20  -2.473  11.692   1.141
  226   2H12  PC3  20          2H12      PC3  20  -0.764  11.518   0.803
  227   1H22  PC3  20          1H22      PC3  20  -2.046  11.173   3.601
  228   2H22  PC3  20          2H22      PC3  20  -0.314  11.016   3.264
  229   1H14  PC3  20          1H14      PC3  20   4.988   6.342  -2.329
  230   2H14  PC3  20          2H14      PC3  20   5.418   7.900  -1.644
  231   1H15  PC3  20          1H15      PC3  20   5.293   7.022   0.678
  232   2H15  PC3  20          2H15      PC3  20   6.227   5.869  -0.259
  233   1H16  PC3  20          1H16      PC3  20   0.184   0.911  -4.534
  234   2H16  PC3  20          2H16      PC3  20   0.239  -0.032  -3.082
  235   1H17  PC3  20          1H17      PC3  20  -2.079  -0.376  -3.138
  236   2H17  PC3  20          2H17      PC3  20  -2.412   1.341  -3.326
  237   1H18  PC3  20          1H18      PC3  20  -6.795   3.833   0.289
  238   2H18  PC3  20          2H18      PC3  20  -6.708   5.555  -0.134
  239   2H19  PC3  20          2H19      PC3  20  -5.421   4.225   2.368
  240   1H19  PC3  20          1H19      PC3  20  -5.224   5.936   1.942
  Start of MODEL    3
    1   1H    ACE   0          1H        ACE   0   0.555  -4.947  -0.468
    2   2H    ACE   0          2H        ACE   0   0.371  -4.793  -2.252
    3   3H    ACE   0          3H        ACE   0   1.584  -3.824  -1.381
    4    H    CYS   1           H        CYS   1  -1.802  -4.539  -1.064
    5    HA   CYS   1           HA       CYS   1  -2.527  -1.468  -0.940
    6   1HB   CYS   1          2HB       CYS   1  -3.698  -2.918  -2.626
    7   2HB   CYS   1          1HB       CYS   1  -4.336  -3.960  -1.338
    8    H    GLY   2           H        GLY   2  -2.231  -3.970   1.537
    9   1HA   GLY   2          1HA       GLY   2  -4.094  -2.294   3.347
   10   2HA   GLY   2          2HA       GLY   2  -3.820  -3.992   3.586
   11    H    ALA   3           H        ALA   3  -1.404  -4.600   4.230
   12    HA   ALA   3           HA       ALA   3  -0.705  -2.666   6.428
   13   1HB   ALA   3          1HB       ALA   3   0.487  -4.601   7.332
   14   2HB   ALA   3          2HB       ALA   3   0.166  -5.548   5.848
   15   3HB   ALA   3          3HB       ALA   3  -1.197  -5.027   6.910
   16    H    GLU   4           H        GLU   4   1.315  -4.257   3.747
   17    HA   GLU   4           HA       GLU   4   3.593  -2.551   4.238
   18   1HB   GLU   4          2HB       GLU   4   2.640  -3.898   1.775
   19   2HB   GLU   4          1HB       GLU   4   4.122  -2.917   1.890
   20   1HG   GLU   4          1HG       GLU   4   3.623  -5.501   3.521
   21   2HG   GLU   4          2HG       GLU   4   4.744  -5.327   2.180
   22    H    ALA   5           H        ALA   5   0.703  -1.887   2.427
   23    HA   ALA   5           HA       ALA   5   1.278   0.961   1.445
   24   1HB   ALA   5          1HB       ALA   5  -0.719  -0.413   0.648
   25   2HB   ALA   5          2HB       ALA   5  -1.369  -0.456   2.304
   26   3HB   ALA   5          3HB       ALA   5  -1.278   1.077   1.447
   27    H    ALA   6           H        ALA   6  -0.420  -0.277   4.495
   28    HA   ALA   6           HA       ALA   6  -0.592   2.289   5.920
   29   1HB   ALA   6          1HB       ALA   6  -0.705   0.766   7.870
   30   2HB   ALA   6          2HB       ALA   6  -0.096  -0.585   6.897
   31   3HB   ALA   6          3HB       ALA   6  -1.693   0.130   6.507
   32    H    LYS   7           H        LYS   7   2.083  -0.262   5.984
   33    HA   LYS   7           HA       LYS   7   3.944   1.173   7.725
   34   1HB   LYS   7          1HB       LYS   7   4.076  -1.267   7.088
   35   2HB   LYS   7          2HB       LYS   7   4.365  -0.845   5.422
   36   1HG   LYS   7          1HG       LYS   7   6.406  -1.594   6.401
   37   2HG   LYS   7          2HG       LYS   7   6.584   0.078   5.897
   38   1HD   LYS   7          1HD       LYS   7   6.219   0.872   8.285
   39   2HD   LYS   7          2HD       LYS   7   6.018  -0.777   8.839
   40   1HE   LYS   7          2HE       LYS   7   8.590   0.406   7.527
   41   2HE   LYS   7          1HE       LYS   7   8.335   0.254   9.268
   42   1HZ   LYS   7          1HZ       LYS   7   8.280  -2.098   7.346
   43   2HZ   LYS   7          2HZ       LYS   7   9.536  -1.796   8.365
   44   3HZ   LYS   7          3HZ       LYS   7   8.054  -2.240   8.941
   45    H    ALA   8           H        ALA   8   3.802   1.287   4.124
   46    HA   ALA   8           HA       ALA   8   5.626   3.502   3.650
   47   1HB   ALA   8          1HB       ALA   8   4.381   3.850   1.642
   48   2HB   ALA   8          2HB       ALA   8   4.658   2.096   1.950
   49   3HB   ALA   8          3HB       ALA   8   3.041   2.823   2.235
   50    H    HIS   9           H        HIS   9   2.055   3.618   4.407
   51    HA   HIS   9           HA       HIS   9   1.783   6.596   4.560
   52   1HB   HIS   9          1HB       HIS   9   0.195   4.295   5.764
   53   2HB   HIS   9          2HB       HIS   9  -0.377   5.937   5.629
   54    HD1  HIS   9           HD1      HIS   9  -1.891   3.299   4.411
   55    HD2  HIS   9           HD2      HIS   9   0.618   6.025   2.206
   56    HE1  HIS   9           HE1      HIS   9  -2.466   3.135   1.881
   57    H    ALA  10           H        ALA  10   1.903   4.664   7.768
   58    HA   ALA  10           HA       ALA  10   2.987   6.488   9.278
   59   1HB   ALA  10          1HB       ALA  10   4.146   4.507  10.411
   60   2HB   ALA  10          2HB       ALA  10   4.006   3.566   8.914
   61   3HB   ALA  10          3HB       ALA  10   2.538   4.034   9.806
   62    H    LYS  11           H        LYS  11   5.084   4.853   6.949
   63    HA   LYS  11           HA       LYS  11   7.694   6.102   7.791
   64   1HB   LYS  11          2HB       LYS  11   7.615   3.984   6.499
   65   2HB   LYS  11          1HB       LYS  11   6.803   4.783   5.166
   66   1HG   LYS  11          2HG       LYS  11   9.147   4.373   4.591
   67   2HG   LYS  11          1HG       LYS  11   8.799   6.079   4.574
   68   1HD   LYS  11          1HD       LYS  11   9.774   5.236   7.281
   69   2HD   LYS  11          2HD       LYS  11  10.882   4.662   6.058
   70   1HE   LYS  11          1HE       LYS  11  11.283   6.959   5.169
   71   2HE   LYS  11          2HE       LYS  11   9.937   7.617   6.084
   72   1HZ   LYS  11          1HZ       LYS  11  11.947   8.024   7.448
   73   2HZ   LYS  11          2HZ       LYS  11  11.038   6.994   8.208
   74   3HZ   LYS  11          3HZ       LYS  11  12.360   6.417   7.476
   75    H    ALA  12           H        ALA  12   5.359   6.911   5.272
   76    HA   ALA  12           HA       ALA  12   6.315   9.478   4.481
   77   1HB   ALA  12          1HB       ALA  12   3.390   8.483   4.723
   78   2HB   ALA  12          2HB       ALA  12   3.998   9.792   3.698
   79   3HB   ALA  12          3HB       ALA  12   4.509   8.139   3.393
   80    H    ALA  13           H        ALA  13   3.565   9.317   6.569
   81    HA   ALA  13           HA       ALA  13   3.558  11.781   8.057
   82   1HB   ALA  13          1HB       ALA  13   2.320  10.431   9.794
   83   2HB   ALA  13          2HB       ALA  13   2.963   8.928   9.083
   84   3HB   ALA  13          3HB       ALA  13   1.837   9.947   8.149
   85    H    GLU  14           H        GLU  14   5.857   9.487   8.465
   86    HA   GLU  14           HA       GLU  14   7.211  10.600  11.011
   87   1HB   GLU  14          1HB       GLU  14   7.033   8.168  10.859
   88   2HB   GLU  14          2HB       GLU  14   7.736   8.121   9.270
   89   1HG   GLU  14          1HG       GLU  14   9.700   9.309  11.166
   90   2HG   GLU  14          2HG       GLU  14   9.066   7.821  11.824
   91    H    ALA  15           H        ALA  15   8.692   9.682   7.892
   92    HA   ALA  15           HA       ALA  15  10.166  12.381   7.788
   93   1HB   ALA  15          1HB       ALA  15  10.740   9.830   6.171
   94   2HB   ALA  15          2HB       ALA  15  11.512  10.269   7.733
   95   3HB   ALA  15          3HB       ALA  15  11.768  11.278   6.289
   96    H    GLY  16           H        GLY  16   7.925  10.680   5.690
   97   1HA   GLY  16          1HA       GLY  16   7.934  12.634   3.358
   98   2HA   GLY  16          2HA       GLY  16   6.964  11.182   3.547
   99    H    CYS  17           H        CYS  17   4.953  11.945   3.347
  100    HA   CYS  17           HA       CYS  17   3.925  12.933   5.953
  101   1HB   CYS  17          2HB       CYS  17   2.609  14.920   4.798
  102   2HB   CYS  17          1HB       CYS  17   4.364  15.148   4.620
  103   1HN   NH2  18          1HN       NH2  18   3.538  10.669   5.531
  104   2HN   NH2  18          2HN       NH2  18   1.946  10.218   4.884
  105   1H    ACE   0          1H        ACE   0 -11.594   0.418  -6.787
  106   2H    ACE   0          2H        ACE   0 -10.654  -0.982  -7.362
  107   3H    ACE   0          3H        ACE   0 -11.333  -0.962  -5.698
  108    H    CYS   1           H        CYS   1  -8.922  -1.486  -5.687
  109    HA   CYS   1           HA       CYS   1  -7.630   0.807  -4.082
  110   1HB   CYS   1          1HB       CYS   1  -7.540  -1.708  -3.451
  111   2HB   CYS   1          2HB       CYS   1  -6.291  -1.920  -4.700
  112    H    GLY   2           H        GLY   2  -7.325   0.221  -7.488
  113   1HA   GLY   2          2HA       GLY   2  -4.591   1.576  -7.688
  114   2HA   GLY   2          1HA       GLY   2  -5.545   1.027  -9.043
  115    H    ALA   3           H        ALA   3  -7.991   2.368  -8.697
  116    HA   ALA   3           HA       ALA   3  -7.227   5.194  -9.389
  117   1HB   ALA   3          1HB       ALA   3  -9.941   3.740  -9.302
  118   2HB   ALA   3          2HB       ALA   3  -8.865   3.901 -10.733
  119   3HB   ALA   3          3HB       ALA   3  -9.618   5.347 -10.010
  120    H    GLU   4           H        GLU   4  -9.316   3.785  -6.652
  121    HA   GLU   4           HA       GLU   4  -9.504   6.359  -5.321
  122   1HB   GLU   4          1HB       GLU   4  -9.687   3.505  -4.251
  123   2HB   GLU   4          2HB       GLU   4  -9.940   4.920  -3.243
  124   1HG   GLU   4          2HG       GLU   4 -11.682   4.136  -5.668
  125   2HG   GLU   4          1HG       GLU   4 -12.130   4.010  -3.978
  126    H    ALA   5           H        ALA   5  -6.927   4.084  -5.263
  127    HA   ALA   5           HA       ALA   5  -5.058   5.568  -3.323
  128   1HB   ALA   5          1HB       ALA   5  -4.406   3.255  -4.143
  129   2HB   ALA   5          2HB       ALA   5  -3.238   4.450  -4.805
  130   3HB   ALA   5          3HB       ALA   5  -4.490   3.816  -5.838
  131    H    ALA   6           H        ALA   6  -5.458   5.628  -7.020
  132    HA   ALA   6           HA       ALA   6  -3.390   7.410  -7.437
  133   1HB   ALA   6          1HB       ALA   6  -6.034   7.114  -8.968
  134   2HB   ALA   6          2HB       ALA   6  -4.536   6.143  -9.173
  135   3HB   ALA   6          3HB       ALA   6  -4.562   7.883  -9.616
  136    H    LYS   7           H        LYS   7  -6.863   8.134  -7.169
  137    HA   LYS   7           HA       LYS   7  -7.107  11.045  -7.058
  138   1HB   LYS   7          2HB       LYS   7  -8.903   9.268  -7.380
  139   2HB   LYS   7          1HB       LYS   7  -8.573   8.612  -5.788
  140   1HG   LYS   7          1HG       LYS   7  -9.520  10.795  -4.770
  141   2HG   LYS   7          2HG       LYS   7 -10.028  11.254  -6.405
  142   1HD   LYS   7          1HD       LYS   7 -11.236   8.967  -6.606
  143   2HD   LYS   7          2HD       LYS   7 -10.708   8.573  -4.982
  144   1HE   LYS   7          2HE       LYS   7 -12.071  10.564  -4.074
  145   2HE   LYS   7          1HE       LYS   7 -12.685  10.849  -5.721
  146   1HZ   LYS   7          1HZ       LYS   7 -13.330   8.308  -5.676
  147   2HZ   LYS   7          2HZ       LYS   7 -12.891   8.187  -4.229
  148   3HZ   LYS   7          3HZ       LYS   7 -14.208   9.146  -4.527
  149    H    ALA   8           H        ALA   8  -6.792   8.809  -4.161
  150    HA   ALA   8           HA       ALA   8  -6.303  10.819  -2.103
  151   1HB   ALA   8          1HB       ALA   8  -6.611   8.399  -1.747
  152   2HB   ALA   8          2HB       ALA   8  -4.993   8.085  -2.468
  153   3HB   ALA   8          3HB       ALA   8  -5.129   9.052  -0.971
  154    H    HIS   9           H        HIS   9  -4.107   9.524  -4.598
  155    HA   HIS   9           HA       HIS   9  -1.489  10.380  -3.295
  156   1HB   HIS   9          2HB       HIS   9  -2.276   8.952  -5.868
  157   2HB   HIS   9          1HB       HIS   9  -0.634   9.397  -5.477
  158    HD1  HIS   9           HD1      HIS   9  -0.834   6.423  -5.842
  159    HD2  HIS   9           HD2      HIS   9  -1.974   8.333  -2.160
  160    HE1  HIS   9           HE1      HIS   9  -0.891   4.623  -3.967
  161    H    ALA  10           H        ALA  10  -3.149  11.441  -6.407
  162    HA   ALA  10           HA       ALA  10  -2.148  14.022  -6.664
  163   1HB   ALA  10          1HB       ALA  10  -5.069  12.940  -6.926
  164   2HB   ALA  10          2HB       ALA  10  -4.452  14.369  -7.762
  165   3HB   ALA  10          3HB       ALA  10  -3.806  12.758  -8.160
  166    H    LYS  11           H        LYS  11  -4.782  13.174  -4.422
  167    HA   LYS  11           HA       LYS  11  -5.364  15.999  -3.525
  168   1HB   LYS  11          2HB       LYS  11  -6.976  14.008  -3.351
  169   2HB   LYS  11          1HB       LYS  11  -6.013  13.376  -2.037
  170   1HG   LYS  11          2HG       LYS  11  -6.820  16.289  -1.629
  171   2HG   LYS  11          1HG       LYS  11  -8.185  15.270  -1.946
  172   1HD   LYS  11          2HD       LYS  11  -8.010  15.335   0.416
  173   2HD   LYS  11          1HD       LYS  11  -7.500  13.709  -0.029
  174   1HE   LYS  11          1HE       LYS  11  -5.055  14.435   0.202
  175   2HE   LYS  11          2HE       LYS  11  -5.560  16.070   0.619
  176   1HZ   LYS  11          1HZ       LYS  11  -5.112  14.510   2.615
  177   2HZ   LYS  11          2HZ       LYS  11  -6.715  14.976   2.683
  178   3HZ   LYS  11          3HZ       LYS  11  -6.140  13.501   2.169
  179    H    ALA  12           H        ALA  12  -3.415  13.400  -2.170
  180    HA   ALA  12           HA       ALA  12  -2.152  14.868  -0.016
  181   1HB   ALA  12          1HB       ALA  12  -0.372  13.146  -0.129
  182   2HB   ALA  12          2HB       ALA  12  -0.897  12.637  -1.754
  183   3HB   ALA  12          3HB       ALA  12  -1.961  12.383  -0.366
  184    H    ALA  13           H        ALA  13  -0.426  14.222  -3.023
  185    HA   ALA  13           HA       ALA  13   1.492  16.292  -3.269
  186   1HB   ALA  13          1HB       ALA  13   1.162  16.061  -5.739
  187   2HB   ALA  13          2HB       ALA  13   1.032  14.481  -4.929
  188   3HB   ALA  13          3HB       ALA  13  -0.442  15.330  -5.465
  189    H    GLU  14           H        GLU  14  -1.796  16.952  -3.398
  190    HA   GLU  14           HA       GLU  14  -1.539  19.986  -3.850
  191   1HB   GLU  14          1HB       GLU  14  -3.288  18.951  -5.186
  192   2HB   GLU  14          2HB       GLU  14  -3.877  17.980  -3.873
  193   1HG   GLU  14          1HG       GLU  14  -4.243  20.807  -3.083
  194   2HG   GLU  14          2HG       GLU  14  -4.822  20.601  -4.719
  195    H    ALA  15           H        ALA  15  -3.863  18.583  -1.635
  196    HA   ALA  15           HA       ALA  15  -4.411  18.852   0.735
  197   1HB   ALA  15          1HB       ALA  15  -2.584  21.263   0.210
  198   2HB   ALA  15          2HB       ALA  15  -3.890  21.110   1.431
  199   3HB   ALA  15          3HB       ALA  15  -4.301  21.121  -0.325
  200    H    GLY  16           H        GLY  16  -2.024  17.566   0.072
  201   1HA   GLY  16          1HA       GLY  16  -0.797  16.793   2.809
  202   2HA   GLY  16          2HA       GLY  16  -0.901  15.705   1.442
  203    H    CYS  17           HN       CYS  17   1.057  15.302   0.851
  204    HA   CYS  17           HA       CYS  17   2.229  17.289  -0.880
  205   1HB   CYS  17          1HB       CYS  17   4.457  17.602   0.161
  206   2HB   CYS  17          2HB       CYS  17   3.363  17.762   1.536
  207   1HN   NH2  18          1HN       NH2  18   2.844  13.897   0.323
  208   2HN   NH2  18          2HN       NH2  18   3.512  13.447  -1.312
  209    HA   PC3  20           HA       PC3  20   2.423   2.938  -1.745
  210    HB   PC3  20           HB       PC3  20  -3.954   2.106  -1.776
  211    HC   PC3  20           HC       PC3  20  -4.671   7.860   0.947
  212    HD   PC3  20           HD       PC3  20   1.646   8.925   0.325
  213   1H8   PC3  20          1H8       PC3  20  -2.319   0.548  -4.004
  214   2H8   PC3  20          2H8       PC3  20  -1.546  -0.643  -2.936
  215   3H8   PC3  20          3H8       PC3  20  -3.080   0.112  -2.453
  216   1H9   PC3  20          1H9       PC3  20   5.361   5.451  -1.565
  217   2H9   PC3  20          2H9       PC3  20   4.387   4.370  -2.578
  218   3H9   PC3  20          3H9       PC3  20   4.797   3.907  -0.905
  219   1H10  PC3  20          1H10      PC3  20   0.482  11.163   0.640
  220   2H10  PC3  20          2H10      PC3  20   0.616  10.476   2.257
  221   3H10  PC3  20          3H10      PC3  20  -0.748  11.535   1.879
  222   1H11  PC3  20          1H11      PC3  20  -7.492   6.202  -0.361
  223   2H11  PC3  20          2H11      PC3  20  -6.544   7.164   0.808
  224   3H11  PC3  20          3H11      PC3  20  -7.154   5.553   1.261
  225   1H12  PC3  20          1H12      PC3  20   1.647   0.138  -2.507
  226   2H12  PC3  20          2H12      PC3  20   0.527   0.138  -3.834
  227   1H22  PC3  20          1H22      PC3  20   2.572   0.773  -4.809
  228   2H22  PC3  20          2H22      PC3  20   3.016   1.879  -3.556
  229   1H14  PC3  20          1H14      PC3  20   4.796   7.674  -1.588
  230   2H14  PC3  20          2H14      PC3  20   3.633   8.849  -1.105
  231   1H15  PC3  20          1H15      PC3  20   4.845   7.433   1.278
  232   2H15  PC3  20          2H15      PC3  20   6.043   8.161   0.237
  233   1H16  PC3  20          1H16      PC3  20  -4.297  10.206   0.785
  234   2H16  PC3  20          2H16      PC3  20  -2.998  11.322   1.008
  235   1H17  PC3  20          1H17      PC3  20  -2.927  10.738   3.517
  236   2H17  PC3  20          2H17      PC3  20  -4.407   9.791   3.263
  237   1H18  PC3  20          1H18      PC3  20  -7.283   3.434  -1.183
  238   2H18  PC3  20          2H18      PC3  20  -5.955   2.304  -1.495
  239   2H19  PC3  20          2H19      PC3  20  -7.264   2.986   1.193
  240   1H19  PC3  20          1H19      PC3  20  -6.875   1.396   0.542
  Start of MODEL    4
    1   1H    ACE   0          1H        ACE   0   0.555  -4.947  -0.468
    2   2H    ACE   0          2H        ACE   0   0.371  -4.793  -2.252
    3   3H    ACE   0          3H        ACE   0   1.584  -3.824  -1.381
    4    H    CYS   1           H        CYS   1  -1.802  -4.539  -1.064
    5    HA   CYS   1           HA       CYS   1  -2.527  -1.468  -0.940
    6   1HB   CYS   1          2HB       CYS   1  -3.698  -2.918  -2.626
    7   2HB   CYS   1          1HB       CYS   1  -4.336  -3.960  -1.338
    8    H    GLY   2           H        GLY   2  -2.231  -3.970   1.537
    9   1HA   GLY   2          1HA       GLY   2  -4.094  -2.294   3.347
   10   2HA   GLY   2          2HA       GLY   2  -3.820  -3.992   3.586
   11    H    ALA   3           H        ALA   3  -1.404  -4.600   4.230
   12    HA   ALA   3           HA       ALA   3  -0.705  -2.666   6.428
   13   1HB   ALA   3          1HB       ALA   3   0.487  -4.601   7.332
   14   2HB   ALA   3          2HB       ALA   3   0.166  -5.548   5.848
   15   3HB   ALA   3          3HB       ALA   3  -1.197  -5.027   6.910
   16    H    GLU   4           H        GLU   4   1.315  -4.257   3.747
   17    HA   GLU   4           HA       GLU   4   3.593  -2.551   4.238
   18   1HB   GLU   4          2HB       GLU   4   2.640  -3.898   1.775
   19   2HB   GLU   4          1HB       GLU   4   4.122  -2.917   1.890
   20   1HG   GLU   4          1HG       GLU   4   3.623  -5.501   3.521
   21   2HG   GLU   4          2HG       GLU   4   4.744  -5.327   2.180
   22    H    ALA   5           H        ALA   5   0.703  -1.887   2.427
   23    HA   ALA   5           HA       ALA   5   1.278   0.961   1.445
   24   1HB   ALA   5          1HB       ALA   5  -0.719  -0.413   0.648
   25   2HB   ALA   5          2HB       ALA   5  -1.369  -0.456   2.304
   26   3HB   ALA   5          3HB       ALA   5  -1.278   1.077   1.447
   27    H    ALA   6           H        ALA   6  -0.420  -0.277   4.495
   28    HA   ALA   6           HA       ALA   6  -0.592   2.289   5.920
   29   1HB   ALA   6          1HB       ALA   6  -0.705   0.766   7.870
   30   2HB   ALA   6          2HB       ALA   6  -0.096  -0.585   6.897
   31   3HB   ALA   6          3HB       ALA   6  -1.693   0.130   6.507
   32    H    LYS   7           H        LYS   7   2.083  -0.262   5.984
   33    HA   LYS   7           HA       LYS   7   3.944   1.173   7.725
   34   1HB   LYS   7          1HB       LYS   7   4.076  -1.267   7.088
   35   2HB   LYS   7          2HB       LYS   7   4.365  -0.845   5.422
   36   1HG   LYS   7          1HG       LYS   7   6.406  -1.594   6.401
   37   2HG   LYS   7          2HG       LYS   7   6.584   0.078   5.897
   38   1HD   LYS   7          1HD       LYS   7   6.219   0.872   8.285
   39   2HD   LYS   7          2HD       LYS   7   6.018  -0.777   8.839
   40   1HE   LYS   7          2HE       LYS   7   8.590   0.406   7.527
   41   2HE   LYS   7          1HE       LYS   7   8.335   0.254   9.268
   42   1HZ   LYS   7          1HZ       LYS   7   8.280  -2.098   7.346
   43   2HZ   LYS   7          2HZ       LYS   7   9.536  -1.796   8.365
   44   3HZ   LYS   7          3HZ       LYS   7   8.054  -2.240   8.941
   45    H    ALA   8           H        ALA   8   3.802   1.287   4.124
   46    HA   ALA   8           HA       ALA   8   5.626   3.502   3.650
   47   1HB   ALA   8          1HB       ALA   8   4.381   3.850   1.642
   48   2HB   ALA   8          2HB       ALA   8   4.658   2.096   1.950
   49   3HB   ALA   8          3HB       ALA   8   3.041   2.823   2.235
   50    H    HIS   9           H        HIS   9   2.055   3.618   4.407
   51    HA   HIS   9           HA       HIS   9   1.783   6.596   4.560
   52   1HB   HIS   9          1HB       HIS   9   0.195   4.295   5.764
   53   2HB   HIS   9          2HB       HIS   9  -0.377   5.937   5.629
   54    HD1  HIS   9           HD1      HIS   9  -1.891   3.299   4.411
   55    HD2  HIS   9           HD2      HIS   9   0.618   6.025   2.206
   56    HE1  HIS   9           HE1      HIS   9  -2.466   3.135   1.881
   57    H    ALA  10           H        ALA  10   1.903   4.664   7.768
   58    HA   ALA  10           HA       ALA  10   2.987   6.488   9.278
   59   1HB   ALA  10          1HB       ALA  10   4.146   4.507  10.411
   60   2HB   ALA  10          2HB       ALA  10   4.006   3.566   8.914
   61   3HB   ALA  10          3HB       ALA  10   2.538   4.034   9.806
   62    H    LYS  11           H        LYS  11   5.084   4.853   6.949
   63    HA   LYS  11           HA       LYS  11   7.694   6.102   7.791
   64   1HB   LYS  11          2HB       LYS  11   7.615   3.984   6.499
   65   2HB   LYS  11          1HB       LYS  11   6.803   4.783   5.166
   66   1HG   LYS  11          2HG       LYS  11   9.147   4.373   4.591
   67   2HG   LYS  11          1HG       LYS  11   8.799   6.079   4.574
   68   1HD   LYS  11          1HD       LYS  11   9.774   5.236   7.281
   69   2HD   LYS  11          2HD       LYS  11  10.882   4.662   6.058
   70   1HE   LYS  11          1HE       LYS  11  11.283   6.959   5.169
   71   2HE   LYS  11          2HE       LYS  11   9.937   7.617   6.084
   72   1HZ   LYS  11          1HZ       LYS  11  11.947   8.024   7.448
   73   2HZ   LYS  11          2HZ       LYS  11  11.038   6.994   8.208
   74   3HZ   LYS  11          3HZ       LYS  11  12.360   6.417   7.476
   75    H    ALA  12           H        ALA  12   5.359   6.911   5.272
   76    HA   ALA  12           HA       ALA  12   6.315   9.478   4.481
   77   1HB   ALA  12          1HB       ALA  12   3.390   8.483   4.723
   78   2HB   ALA  12          2HB       ALA  12   3.998   9.792   3.698
   79   3HB   ALA  12          3HB       ALA  12   4.509   8.139   3.393
   80    H    ALA  13           H        ALA  13   3.565   9.317   6.569
   81    HA   ALA  13           HA       ALA  13   3.558  11.781   8.057
   82   1HB   ALA  13          1HB       ALA  13   2.320  10.431   9.794
   83   2HB   ALA  13          2HB       ALA  13   2.963   8.928   9.083
   84   3HB   ALA  13          3HB       ALA  13   1.837   9.947   8.149
   85    H    GLU  14           H        GLU  14   5.857   9.487   8.465
   86    HA   GLU  14           HA       GLU  14   7.211  10.600  11.011
   87   1HB   GLU  14          1HB       GLU  14   7.033   8.168  10.859
   88   2HB   GLU  14          2HB       GLU  14   7.736   8.121   9.270
   89   1HG   GLU  14          1HG       GLU  14   9.700   9.309  11.166
   90   2HG   GLU  14          2HG       GLU  14   9.066   7.821  11.824
   91    H    ALA  15           H        ALA  15   8.692   9.682   7.892
   92    HA   ALA  15           HA       ALA  15  10.166  12.381   7.788
   93   1HB   ALA  15          1HB       ALA  15  10.740   9.830   6.171
   94   2HB   ALA  15          2HB       ALA  15  11.512  10.269   7.733
   95   3HB   ALA  15          3HB       ALA  15  11.768  11.278   6.289
   96    H    GLY  16           H        GLY  16   7.925  10.680   5.690
   97   1HA   GLY  16          1HA       GLY  16   7.934  12.634   3.358
   98   2HA   GLY  16          2HA       GLY  16   6.964  11.182   3.547
   99    H    CYS  17           H        CYS  17   4.953  11.945   3.347
  100    HA   CYS  17           HA       CYS  17   3.925  12.933   5.953
  101   1HB   CYS  17          2HB       CYS  17   2.609  14.920   4.798
  102   2HB   CYS  17          1HB       CYS  17   4.364  15.148   4.620
  103   1HN   NH2  18          1HN       NH2  18   3.538  10.669   5.531
  104   2HN   NH2  18          2HN       NH2  18   1.946  10.218   4.884
  105   1H    ACE   0          1H        ACE   0 -11.594   0.418  -6.787
  106   2H    ACE   0          2H        ACE   0 -10.654  -0.982  -7.362
  107   3H    ACE   0          3H        ACE   0 -11.333  -0.962  -5.698
  108    H    CYS   1           H        CYS   1  -8.922  -1.486  -5.687
  109    HA   CYS   1           HA       CYS   1  -7.630   0.807  -4.082
  110   1HB   CYS   1          1HB       CYS   1  -7.540  -1.708  -3.451
  111   2HB   CYS   1          2HB       CYS   1  -6.291  -1.920  -4.700
  112    H    GLY   2           H        GLY   2  -7.325   0.221  -7.488
  113   1HA   GLY   2          2HA       GLY   2  -4.591   1.576  -7.688
  114   2HA   GLY   2          1HA       GLY   2  -5.545   1.027  -9.043
  115    H    ALA   3           H        ALA   3  -7.991   2.368  -8.697
  116    HA   ALA   3           HA       ALA   3  -7.227   5.194  -9.389
  117   1HB   ALA   3          1HB       ALA   3  -9.941   3.740  -9.302
  118   2HB   ALA   3          2HB       ALA   3  -8.865   3.901 -10.733
  119   3HB   ALA   3          3HB       ALA   3  -9.618   5.347 -10.010
  120    H    GLU   4           H        GLU   4  -9.316   3.785  -6.652
  121    HA   GLU   4           HA       GLU   4  -9.504   6.359  -5.321
  122   1HB   GLU   4          1HB       GLU   4  -9.687   3.505  -4.251
  123   2HB   GLU   4          2HB       GLU   4  -9.940   4.920  -3.243
  124   1HG   GLU   4          2HG       GLU   4 -11.682   4.136  -5.668
  125   2HG   GLU   4          1HG       GLU   4 -12.130   4.010  -3.978
  126    H    ALA   5           H        ALA   5  -6.927   4.084  -5.263
  127    HA   ALA   5           HA       ALA   5  -5.058   5.568  -3.323
  128   1HB   ALA   5          1HB       ALA   5  -4.406   3.255  -4.143
  129   2HB   ALA   5          2HB       ALA   5  -3.238   4.450  -4.805
  130   3HB   ALA   5          3HB       ALA   5  -4.490   3.816  -5.838
  131    H    ALA   6           H        ALA   6  -5.458   5.628  -7.020
  132    HA   ALA   6           HA       ALA   6  -3.390   7.410  -7.437
  133   1HB   ALA   6          1HB       ALA   6  -6.034   7.114  -8.968
  134   2HB   ALA   6          2HB       ALA   6  -4.536   6.143  -9.173
  135   3HB   ALA   6          3HB       ALA   6  -4.562   7.883  -9.616
  136    H    LYS   7           H        LYS   7  -6.863   8.134  -7.169
  137    HA   LYS   7           HA       LYS   7  -7.107  11.045  -7.058
  138   1HB   LYS   7          2HB       LYS   7  -8.903   9.268  -7.380
  139   2HB   LYS   7          1HB       LYS   7  -8.573   8.612  -5.788
  140   1HG   LYS   7          1HG       LYS   7  -9.520  10.795  -4.770
  141   2HG   LYS   7          2HG       LYS   7 -10.028  11.254  -6.405
  142   1HD   LYS   7          1HD       LYS   7 -11.236   8.967  -6.606
  143   2HD   LYS   7          2HD       LYS   7 -10.708   8.573  -4.982
  144   1HE   LYS   7          2HE       LYS   7 -12.071  10.564  -4.074
  145   2HE   LYS   7          1HE       LYS   7 -12.685  10.849  -5.721
  146   1HZ   LYS   7          1HZ       LYS   7 -13.330   8.308  -5.676
  147   2HZ   LYS   7          2HZ       LYS   7 -12.891   8.187  -4.229
  148   3HZ   LYS   7          3HZ       LYS   7 -14.208   9.146  -4.527
  149    H    ALA   8           H        ALA   8  -6.792   8.809  -4.161
  150    HA   ALA   8           HA       ALA   8  -6.303  10.819  -2.103
  151   1HB   ALA   8          1HB       ALA   8  -6.611   8.399  -1.747
  152   2HB   ALA   8          2HB       ALA   8  -4.993   8.085  -2.468
  153   3HB   ALA   8          3HB       ALA   8  -5.129   9.052  -0.971
  154    H    HIS   9           H        HIS   9  -4.107   9.524  -4.598
  155    HA   HIS   9           HA       HIS   9  -1.489  10.380  -3.295
  156   1HB   HIS   9          2HB       HIS   9  -2.276   8.952  -5.868
  157   2HB   HIS   9          1HB       HIS   9  -0.634   9.397  -5.477
  158    HD1  HIS   9           HD1      HIS   9  -0.834   6.423  -5.842
  159    HD2  HIS   9           HD2      HIS   9  -1.974   8.333  -2.160
  160    HE1  HIS   9           HE1      HIS   9  -0.891   4.623  -3.967
  161    H    ALA  10           H        ALA  10  -3.149  11.441  -6.407
  162    HA   ALA  10           HA       ALA  10  -2.148  14.022  -6.664
  163   1HB   ALA  10          1HB       ALA  10  -5.069  12.940  -6.926
  164   2HB   ALA  10          2HB       ALA  10  -4.452  14.369  -7.762
  165   3HB   ALA  10          3HB       ALA  10  -3.806  12.758  -8.160
  166    H    LYS  11           H        LYS  11  -4.782  13.174  -4.422
  167    HA   LYS  11           HA       LYS  11  -5.364  15.999  -3.525
  168   1HB   LYS  11          2HB       LYS  11  -6.976  14.008  -3.351
  169   2HB   LYS  11          1HB       LYS  11  -6.013  13.376  -2.037
  170   1HG   LYS  11          2HG       LYS  11  -6.820  16.289  -1.629
  171   2HG   LYS  11          1HG       LYS  11  -8.185  15.270  -1.946
  172   1HD   LYS  11          2HD       LYS  11  -8.010  15.335   0.416
  173   2HD   LYS  11          1HD       LYS  11  -7.500  13.709  -0.029
  174   1HE   LYS  11          1HE       LYS  11  -5.055  14.435   0.202
  175   2HE   LYS  11          2HE       LYS  11  -5.560  16.070   0.619
  176   1HZ   LYS  11          1HZ       LYS  11  -5.112  14.510   2.615
  177   2HZ   LYS  11          2HZ       LYS  11  -6.715  14.976   2.683
  178   3HZ   LYS  11          3HZ       LYS  11  -6.140  13.501   2.169
  179    H    ALA  12           H        ALA  12  -3.415  13.400  -2.170
  180    HA   ALA  12           HA       ALA  12  -2.152  14.868  -0.016
  181   1HB   ALA  12          1HB       ALA  12  -0.372  13.146  -0.129
  182   2HB   ALA  12          2HB       ALA  12  -0.897  12.637  -1.754
  183   3HB   ALA  12          3HB       ALA  12  -1.961  12.383  -0.366
  184    H    ALA  13           H        ALA  13  -0.426  14.222  -3.023
  185    HA   ALA  13           HA       ALA  13   1.492  16.292  -3.269
  186   1HB   ALA  13          1HB       ALA  13   1.162  16.061  -5.739
  187   2HB   ALA  13          2HB       ALA  13   1.032  14.481  -4.929
  188   3HB   ALA  13          3HB       ALA  13  -0.442  15.330  -5.465
  189    H    GLU  14           H        GLU  14  -1.796  16.952  -3.398
  190    HA   GLU  14           HA       GLU  14  -1.539  19.986  -3.850
  191   1HB   GLU  14          1HB       GLU  14  -3.288  18.951  -5.186
  192   2HB   GLU  14          2HB       GLU  14  -3.877  17.980  -3.873
  193   1HG   GLU  14          1HG       GLU  14  -4.243  20.807  -3.083
  194   2HG   GLU  14          2HG       GLU  14  -4.822  20.601  -4.719
  195    H    ALA  15           H        ALA  15  -3.863  18.583  -1.635
  196    HA   ALA  15           HA       ALA  15  -4.411  18.852   0.735
  197   1HB   ALA  15          1HB       ALA  15  -2.584  21.263   0.210
  198   2HB   ALA  15          2HB       ALA  15  -3.890  21.110   1.431
  199   3HB   ALA  15          3HB       ALA  15  -4.301  21.121  -0.325
  200    H    GLY  16           H        GLY  16  -2.024  17.566   0.072
  201   1HA   GLY  16          1HA       GLY  16  -0.797  16.793   2.809
  202   2HA   GLY  16          2HA       GLY  16  -0.901  15.705   1.442
  203    H    CYS  17           HN       CYS  17   1.057  15.302   0.851
  204    HA   CYS  17           HA       CYS  17   2.229  17.289  -0.880
  205   1HB   CYS  17          1HB       CYS  17   4.457  17.602   0.161
  206   2HB   CYS  17          2HB       CYS  17   3.363  17.762   1.536
  207   1HN   NH2  18          1HN       NH2  18   2.844  13.897   0.323
  208   2HN   NH2  18          2HN       NH2  18   3.512  13.447  -1.312
  209    HA   PC3  20           HA       PC3  20   2.423   2.938  -1.745
  210    HB   PC3  20           HB       PC3  20  -3.954   2.106  -1.776
  211    HC   PC3  20           HC       PC3  20  -4.671   7.860   0.947
  212    HD   PC3  20           HD       PC3  20   1.646   8.925   0.325
  213   1H8   PC3  20          1H8       PC3  20  -2.319   0.548  -4.004
  214   2H8   PC3  20          2H8       PC3  20  -1.546  -0.643  -2.936
  215   3H8   PC3  20          3H8       PC3  20  -3.080   0.112  -2.453
  216   1H9   PC3  20          1H9       PC3  20   5.361   5.451  -1.565
  217   2H9   PC3  20          2H9       PC3  20   4.387   4.370  -2.578
  218   3H9   PC3  20          3H9       PC3  20   4.797   3.907  -0.905
  219   1H10  PC3  20          1H10      PC3  20   0.482  11.163   0.640
  220   2H10  PC3  20          2H10      PC3  20   0.616  10.476   2.257
  221   3H10  PC3  20          3H10      PC3  20  -0.748  11.535   1.879
  222   1H11  PC3  20          1H11      PC3  20  -7.492   6.202  -0.361
  223   2H11  PC3  20          2H11      PC3  20  -6.544   7.164   0.808
  224   3H11  PC3  20          3H11      PC3  20  -7.154   5.553   1.261
  225   1H12  PC3  20          1H12      PC3  20   1.647   0.138  -2.507
  226   2H12  PC3  20          2H12      PC3  20   0.527   0.138  -3.834
  227   1H22  PC3  20          1H22      PC3  20   2.572   0.773  -4.809
  228   2H22  PC3  20          2H22      PC3  20   3.016   1.879  -3.556
  229   1H14  PC3  20          1H14      PC3  20   4.796   7.674  -1.588
  230   2H14  PC3  20          2H14      PC3  20   3.633   8.849  -1.105
  231   1H15  PC3  20          1H15      PC3  20   4.845   7.433   1.278
  232   2H15  PC3  20          2H15      PC3  20   6.043   8.161   0.237
  233   1H16  PC3  20          1H16      PC3  20  -4.297  10.206   0.785
  234   2H16  PC3  20          2H16      PC3  20  -2.998  11.322   1.008
  235   1H17  PC3  20          1H17      PC3  20  -2.927  10.738   3.517
  236   2H17  PC3  20          2H17      PC3  20  -4.407   9.791   3.263
  237   1H18  PC3  20          1H18      PC3  20  -7.283   3.434  -1.183
  238   2H18  PC3  20          2H18      PC3  20  -5.955   2.304  -1.495
  239   2H19  PC3  20          2H19      PC3  20  -7.264   2.986   1.193
  240   1H19  PC3  20          1H19      PC3  20  -6.875   1.396   0.542
  Start of MODEL    5
    1   1H    ACE   0          1H        ACE   0  -6.787  -1.552   3.680
    2   2H    ACE   0          2H        ACE   0  -8.159  -1.013   2.677
    3   3H    ACE   0          3H        ACE   0  -8.301  -2.505   3.651
    4    H    CYS   1           H        CYS   1  -5.913  -1.150   1.512
    5    HA   CYS   1           HA       CYS   1  -6.123  -3.633  -0.473
    6   1HB   CYS   1          1HB       CYS   1  -5.263  -0.671  -0.801
    7   2HB   CYS   1          2HB       CYS   1  -5.152  -1.901  -2.068
    8    H    GLY   2           H        GLY   2  -3.747  -2.820   1.979
    9   1HA   GLY   2          2HA       GLY   2  -1.539  -4.143   0.649
   10   2HA   GLY   2          1HA       GLY   2  -1.403  -2.414   0.356
   11    H    ALA   3           H        ALA   3  -1.231  -4.834   2.969
   12    HA   ALA   3           HA       ALA   3  -0.568  -2.992   5.098
   13   1HB   ALA   3          1HB       ALA   3   0.416  -4.943   6.197
   14   2HB   ALA   3          2HB       ALA   3  -1.143  -5.348   5.430
   15   3HB   ALA   3          3HB       ALA   3   0.403  -5.859   4.658
   16    H    GLU   4           H        GLU   4   1.630  -4.255   2.618
   17    HA   GLU   4           HA       GLU   4   4.071  -2.855   3.549
   18   1HB   GLU   4          1HB       GLU   4   3.120  -3.789   0.873
   19   2HB   GLU   4          2HB       GLU   4   4.557  -2.770   1.028
   20   1HG   GLU   4          2HG       GLU   4   4.310  -5.522   2.420
   21   2HG   GLU   4          1HG       GLU   4   5.203  -5.216   0.933
   22    H    ALA   5           H        ALA   5   1.461  -1.783   1.477
   23    HA   ALA   5           HA       ALA   5   2.234   1.144   1.060
   24   1HB   ALA   5          1HB       ALA   5  -0.194   1.399   0.582
   25   2HB   ALA   5          2HB       ALA   5  -0.577  -0.167   1.250
   26   3HB   ALA   5          3HB       ALA   5   0.388  -0.092  -0.238
   27    H    ALA   6           H        ALA   6   0.092  -0.459   3.604
   28    HA   ALA   6           HA       ALA   6  -0.316   1.853   5.351
   29   1HB   ALA   6          1HB       ALA   6  -1.392  -0.400   5.452
   30   2HB   ALA   6          2HB       ALA   6   0.152  -1.087   6.059
   31   3HB   ALA   6          3HB       ALA   6  -0.692   0.135   7.024
   32    H    LYS   7           H        LYS   7   2.436  -0.613   5.427
   33    HA   LYS   7           HA       LYS   7   3.991   0.625   7.618
   34   1HB   LYS   7          1HB       LYS   7   4.182  -1.682   6.740
   35   2HB   LYS   7          2HB       LYS   7   4.683  -1.126   5.155
   36   1HG   LYS   7          2HG       LYS   7   6.860  -0.394   5.958
   37   2HG   LYS   7          1HG       LYS   7   6.419  -0.613   7.645
   38   1HD   LYS   7          1HD       LYS   7   6.631  -2.918   7.619
   39   2HD   LYS   7          2HD       LYS   7   5.948  -3.149   6.045
   40   1HE   LYS   7          1HE       LYS   7   8.840  -2.075   6.425
   41   2HE   LYS   7          2HE       LYS   7   8.432  -3.797   6.361
   42   1HZ   LYS   7          1HZ       LYS   7   7.655  -1.909   4.109
   43   2HZ   LYS   7          2HZ       LYS   7   8.878  -3.019   4.004
   44   3HZ   LYS   7          3HZ       LYS   7   7.348  -3.474   4.152
   45    H    ALA   8           H        ALA   8   4.337   1.198   4.082
   46    HA   ALA   8           HA       ALA   8   6.072   3.538   4.128
   47   1HB   ALA   8          1HB       ALA   8   5.104   4.094   2.031
   48   2HB   ALA   8          2HB       ALA   8   3.744   2.955   2.291
   49   3HB   ALA   8          3HB       ALA   8   5.425   2.325   2.149
   50    H    HIS   9           H        HIS   9   2.432   3.392   4.391
   51    HA   HIS   9           HA       HIS   9   1.916   6.306   4.787
   52   1HB   HIS   9          1HB       HIS   9   0.401   3.826   5.652
   53   2HB   HIS   9          2HB       HIS   9  -0.259   5.438   5.636
   54    HD1  HIS   9           HD1      HIS   9  -1.634   2.974   4.114
   55    HD2  HIS   9           HD2      HIS   9   0.995   5.869   2.302
   56    HE1  HIS   9           HE1      HIS   9  -2.005   2.971   1.556
   57    H    ALA  10           H        ALA  10   1.894   4.048   7.798
   58    HA   ALA  10           HA       ALA  10   2.619   5.776   9.599
   59   1HB   ALA  10          1HB       ALA  10   4.010   3.045   9.025
   60   2HB   ALA  10          2HB       ALA  10   3.904   3.803  10.620
   61   3HB   ALA  10          3HB       ALA  10   2.426   3.239   9.804
   62    H    LYS  11           H        LYS  11   5.185   4.616   7.423
   63    HA   LYS  11           HA       LYS  11   7.454   6.163   8.694
   64   1HB   LYS  11          1HB       LYS  11   7.770   4.128   7.287
   65   2HB   LYS  11          2HB       LYS  11   7.150   4.943   5.874
   66   1HG   LYS  11          1HG       LYS  11   9.479   6.399   7.192
   67   2HG   LYS  11          2HG       LYS  11   9.863   4.764   6.770
   68   1HD   LYS  11          2HD       LYS  11  10.553   6.166   4.927
   69   2HD   LYS  11          1HD       LYS  11   9.237   5.144   4.355
   70   1HE   LYS  11          2HE       LYS  11   7.610   7.047   4.601
   71   2HE   LYS  11          1HE       LYS  11   8.856   8.094   5.283
   72   1HZ   LYS  11          1HZ       LYS  11   8.788   6.941   2.469
   73   2HZ   LYS  11          2HZ       LYS  11   9.968   8.029   2.983
   74   3HZ   LYS  11          3HZ       LYS  11   8.328   8.329   2.805
   75    H    ALA  12           H        ALA  12   5.280   6.824   6.073
   76    HA   ALA  12           HA       ALA  12   6.192   9.559   5.458
   77   1HB   ALA  12          1HB       ALA  12   4.157   9.642   4.048
   78   2HB   ALA  12          2HB       ALA  12   5.031   8.130   3.847
   79   3HB   ALA  12          3HB       ALA  12   3.532   8.159   4.816
   80    H    ALA  13           H        ALA  13   2.935   9.023   6.826
   81    HA   ALA  13           HA       ALA  13   2.415  11.156   8.446
   82   1HB   ALA  13          1HB       ALA  13   1.112   9.029   8.360
   83   2HB   ALA  13          2HB       ALA  13   1.291   9.577  10.047
   84   3HB   ALA  13          3HB       ALA  13   2.301   8.238   9.427
   85    H    GLU  14           H        GLU  14   4.984   9.250   9.192
   86    HA   GLU  14           HA       GLU  14   5.991  10.621  11.765
   87   1HB   GLU  14          2HB       GLU  14   6.380   8.206  11.586
   88   2HB   GLU  14          1HB       GLU  14   6.997   8.348   9.965
   89   1HG   GLU  14          1HG       GLU  14   9.027   9.737  11.144
   90   2HG   GLU  14          2HG       GLU  14   8.486   8.868  12.570
   91    H    ALA  15           H        ALA  15   7.902  10.056   8.780
   92    HA   ALA  15           HA       ALA  15   8.872  12.942   8.793
   93   1HB   ALA  15          1HB       ALA  15  10.663  12.040   7.301
   94   2HB   ALA  15          2HB       ALA  15  10.470  11.026   8.748
   95   3HB   ALA  15          3HB       ALA  15   9.814  10.475   7.191
   96    H    GLY  16           H        GLY  16   7.030  11.070   6.562
   97   1HA   GLY  16          1HA       GLY  16   6.842  13.114   4.285
   98   2HA   GLY  16          2HA       GLY  16   6.217  11.456   4.268
   99    H    CYS  17           H        CYS  17   4.078  11.571   4.094
  100    HA   CYS  17           HA       CYS  17   2.668  12.342   6.537
  101   1HB   CYS  17          2HB       CYS  17   1.059  14.026   5.319
  102   2HB   CYS  17          1HB       CYS  17   2.714  14.590   5.036
  103   1HN   NH2  18          1HN       NH2  18   0.124  12.759   4.985
  104   2HN   NH2  18          2HN       NH2  18  -0.450  11.118   4.619
  105   1H    ACE   0          1H        ACE   0  -2.296  -2.851  -6.358
  106   2H    ACE   0          2H        ACE   0  -3.603  -1.990  -7.203
  107   3H    ACE   0          3H        ACE   0  -3.922  -3.579  -6.430
  108    H    CYS   1           H        CYS   1  -4.932  -0.956  -3.847
  109    HA   CYS   1           HA       CYS   1  -6.131  -2.607  -6.158
  110   1HB   CYS   1          1HB       CYS   1  -8.333  -1.572  -5.342
  111   2HB   CYS   1          2HB       CYS   1  -7.457  -2.628  -4.249
  112    H    GLY   2           H        GLY   2  -5.715   1.042  -5.829
  113   1HA   GLY   2          2HA       GLY   2  -4.596   1.677  -8.122
  114   2HA   GLY   2          1HA       GLY   2  -6.042   1.107  -8.905
  115    H    ALA   3           H        ALA   3  -8.112   2.244  -7.629
  116    HA   ALA   3           HA       ALA   3  -7.726   5.121  -8.520
  117   1HB   ALA   3          1HB       ALA   3  -9.534   3.687  -9.450
  118   2HB   ALA   3          2HB       ALA   3 -10.209   5.097  -8.589
  119   3HB   ALA   3          3HB       ALA   3 -10.248   3.484  -7.816
  120    H    GLU   4           H        GLU   4  -9.119   3.666  -5.450
  121    HA   GLU   4           HA       GLU   4  -9.132   6.153  -3.992
  122   1HB   GLU   4          1HB       GLU   4 -10.005   3.696  -3.349
  123   2HB   GLU   4          2HB       GLU   4  -8.398   3.457  -2.696
  124   1HG   GLU   4          1HG       GLU   4 -10.560   5.456  -1.769
  125   2HG   GLU   4          2HG       GLU   4  -9.905   4.096  -0.879
  126    H    ALA   5           H        ALA   5  -6.517   4.024  -4.518
  127    HA   ALA   5           HA       ALA   5  -4.201   5.477  -3.134
  128   1HB   ALA   5          1HB       ALA   5  -4.320   3.825  -5.783
  129   2HB   ALA   5          2HB       ALA   5  -2.848   4.295  -4.976
  130   3HB   ALA   5          3HB       ALA   5  -3.963   3.118  -4.196
  131    H    ALA   6           H        ALA   6  -5.488   5.599  -6.595
  132    HA   ALA   6           HA       ALA   6  -3.560   7.435  -7.403
  133   1HB   ALA   6          1HB       ALA   6  -6.428   6.971  -8.383
  134   2HB   ALA   6          2HB       ALA   6  -5.188   7.865  -9.306
  135   3HB   ALA   6          3HB       ALA   6  -4.927   6.132  -8.913
  136    H    LYS   7           H        LYS   7  -6.961   8.024  -6.476
  137    HA   LYS   7           HA       LYS   7  -7.147  10.935  -6.478
  138   1HB   LYS   7          1HB       LYS   7  -9.027   9.035  -6.287
  139   2HB   LYS   7          2HB       LYS   7  -8.665   9.011  -4.580
  140   1HG   LYS   7          2HG       LYS   7  -9.081  11.642  -4.648
  141   2HG   LYS   7          1HG       LYS   7  -9.671  11.400  -6.291
  142   1HD   LYS   7          1HD       LYS   7 -11.371   9.689  -5.342
  143   2HD   LYS   7          2HD       LYS   7 -10.830  10.072  -3.724
  144   1HE   LYS   7          2HE       LYS   7 -12.137  12.042  -5.755
  145   2HE   LYS   7          1HE       LYS   7 -12.959  11.286  -4.393
  146   1HZ   LYS   7          1HZ       LYS   7 -11.314  12.467  -2.862
  147   2HZ   LYS   7          2HZ       LYS   7 -10.618  13.200  -4.142
  148   3HZ   LYS   7          3HZ       LYS   7 -12.160  13.579  -3.745
  149    H    ALA   8           H        ALA   8  -6.323   8.807  -3.660
  150    HA   ALA   8           HA       ALA   8  -5.669  10.859  -1.679
  151   1HB   ALA   8          1HB       ALA   8  -5.860   8.468  -1.260
  152   2HB   ALA   8          2HB       ALA   8  -4.380   8.159  -2.225
  153   3HB   ALA   8          3HB       ALA   8  -4.278   9.150  -0.742
  154    H    HIS   9           H        HIS   9  -3.734   9.506  -4.400
  155    HA   HIS   9           HA       HIS   9  -1.050  10.608  -3.468
  156   1HB   HIS   9          2HB       HIS   9  -2.019   8.988  -5.852
  157   2HB   HIS   9          1HB       HIS   9  -0.353   9.470  -5.605
  158    HD1  HIS   9           HD1      HIS   9  -0.710   6.483  -5.839
  159    HD2  HIS   9           HD2      HIS   9  -1.333   8.541  -2.089
  160    HE1  HIS   9           HE1      HIS   9  -0.765   4.745  -3.928
  161    H    ALA  10           H        ALA  10  -3.129  11.325  -6.429
  162    HA   ALA  10           HA       ALA  10  -2.367  13.938  -6.949
  163   1HB   ALA  10          1HB       ALA  10  -5.229  12.733  -6.793
  164   2HB   ALA  10          2HB       ALA  10  -4.113  12.566  -8.175
  165   3HB   ALA  10          3HB       ALA  10  -4.771  14.162  -7.735
  166    H    LYS  11           H        LYS  11  -4.644  13.081  -4.337
  167    HA   LYS  11           HA       LYS  11  -5.424  15.717  -3.240
  168   1HB   LYS  11          2HB       LYS  11  -6.502  13.727  -2.505
  169   2HB   LYS  11          1HB       LYS  11  -5.001  13.065  -1.914
  170   1HG   LYS  11          1HG       LYS  11  -5.172  15.456  -0.401
  171   2HG   LYS  11          2HG       LYS  11  -6.844  15.086  -0.598
  172   1HD   LYS  11          2HD       LYS  11  -4.949  12.767   0.218
  173   2HD   LYS  11          1HD       LYS  11  -5.006  14.044   1.330
  174   1HE   LYS  11          2HE       LYS  11  -7.673  12.788   0.307
  175   2HE   LYS  11          1HE       LYS  11  -6.676  11.954   1.512
  176   1HZ   LYS  11          1HZ       LYS  11  -6.660  13.953   2.912
  177   2HZ   LYS  11          2HZ       LYS  11  -7.525  14.833   1.854
  178   3HZ   LYS  11          3HZ       LYS  11  -8.249  13.569   2.672
  179    H    ALA  12           H        ALA  12  -2.702  13.726  -2.126
  180    HA   ALA  12           HA       ALA  12  -1.208  15.731  -0.719
  181   1HB   ALA  12          1HB       ALA  12  -0.685  13.345  -0.548
  182   2HB   ALA  12          2HB       ALA  12  -0.212  13.259  -2.271
  183   3HB   ALA  12          3HB       ALA  12   0.772  14.185  -1.119
  184    H    ALA  13           H        ALA  13  -0.194  14.792  -4.034
  185    HA   ALA  13           HA       ALA  13   1.217  17.242  -4.798
  186   1HB   ALA  13          1HB       ALA  13  -0.344  15.121  -6.436
  187   2HB   ALA  13          2HB       ALA  13   0.891  16.211  -7.093
  188   3HB   ALA  13          3HB       ALA  13   1.353  14.966  -5.911
  189    H    GLU  14           H        GLU  14  -1.979  17.291  -4.063
  190    HA   GLU  14           HA       GLU  14  -2.858  19.356  -6.221
  191   1HB   GLU  14          1HB       GLU  14  -4.412  17.619  -6.142
  192   2HB   GLU  14          2HB       GLU  14  -4.246  17.371  -4.422
  193   1HG   GLU  14          2HG       GLU  14  -5.610  19.591  -4.073
  194   2HG   GLU  14          1HG       GLU  14  -6.093  19.376  -5.753
  195    H    ALA  15           H        ALA  15  -3.278  18.913  -2.695
  196    HA   ALA  15           HA       ALA  15  -2.473  21.870  -2.218
  197   1HB   ALA  15          1HB       ALA  15  -3.710  19.663  -0.452
  198   2HB   ALA  15          2HB       ALA  15  -3.450  21.372   0.008
  199   3HB   ALA  15          3HB       ALA  15  -4.621  20.968  -1.296
  200    H    GLY  16           H        GLY  16  -0.720  19.730  -2.762
  201   1HA   GLY  16          2HA       GLY  16   1.354  18.688  -2.516
  202   2HA   GLY  16          1HA       GLY  16   2.035  20.192  -2.126
  203    H    CYS  17           HN       CYS  17   0.321  17.850  -1.089
  204    HA   CYS  17           HA       CYS  17  -0.618  16.917   0.831
  205   1HB   CYS  17          1HB       CYS  17   1.657  15.644   0.372
  206   2HB   CYS  17          2HB       CYS  17   2.286  16.443   1.819
  207   1HN   NH2  18          1HN       NH2  18  -0.712  19.574   3.348
  208   2HN   NH2  18          2HN       NH2  18  -1.059  19.410   1.566
  209    HA   PC3  20           HA       PC3  20   3.732   5.717  -1.006
  210    HB   PC3  20           HB       PC3  20  -0.814   9.613   1.350
  211    HC   PC3  20           HC       PC3  20  -5.230   5.157   0.191
  212    HD   PC3  20           HD       PC3  20  -0.783   1.466  -2.616
  213   1H8   PC3  20          1H8       PC3  20   2.409  10.965   0.586
  214   2H8   PC3  20          2H8       PC3  20   2.656  10.196   2.164
  215   3H8   PC3  20          3H8       PC3  20   1.042  10.738   1.692
  216   1H9   PC3  20          1H9       PC3  20   4.603   2.234  -2.456
  217   2H9   PC3  20          2H9       PC3  20   4.542   3.888  -3.094
  218   3H9   PC3  20          3H9       PC3  20   4.902   3.605  -1.370
  219   1H10  PC3  20          1H10      PC3  20  -4.525   0.619  -2.703
  220   2H10  PC3  20          2H10      PC3  20  -3.178  -0.056  -1.751
  221   3H10  PC3  20          3H10      PC3  20  -2.878   0.687  -3.344
  222   1H11  PC3  20          1H11      PC3  20  -5.906   6.559   2.202
  223   2H11  PC3  20          2H11      PC3  20  -6.380   7.334   0.689
  224   3H11  PC3  20          3H11      PC3  20  -5.995   8.336   2.110
  225   1H12  PC3  20          1H12      PC3  20   4.720   8.208  -0.800
  226   2H12  PC3  20          2H12      PC3  20   4.488   9.258   0.578
  227   1H22  PC3  20          1H22      PC3  20   4.513   7.093   2.085
  228   2H22  PC3  20          2H22      PC3  20   5.070   6.231   0.674
  229   1H14  PC3  20          1H14      PC3  20   2.813   0.763  -3.347
  230   2H14  PC3  20          2H14      PC3  20   1.081   0.691  -3.544
  231   1H15  PC3  20          1H15      PC3  20   1.925   1.315  -5.726
  232   2H15  PC3  20          2H15      PC3  20   3.070   2.467  -5.072
  233   1H16  PC3  20          1H16      PC3  20  -5.928   1.497  -1.118
  234   2H16  PC3  20          2H16      PC3  20  -6.425   3.164  -1.239
  235   1H17  PC3  20          1H17      PC3  20  -6.345   3.490   1.162
  236   2H17  PC3  20          2H17      PC3  20  -7.108   1.953   0.905
  237   1H18  PC3  20          1H18      PC3  20  -4.338  10.309   1.775
  238   2H18  PC3  20          2H18      PC3  20  -3.462   9.646   3.150
  239   2H19  PC3  20          2H19      PC3  20  -1.251  10.227   1.942
  240   1H19  PC3  20          1H19      PC3  20  -2.196  11.033   0.678
  Start of MODEL    6
    1   1H    ACE   0          1H        ACE   0   0.364  -4.906  -1.635
    2   2H    ACE   0          2H        ACE   0   0.528  -5.114   0.141
    3   3H    ACE   0          3H        ACE   0   1.534  -3.937  -0.716
    4    H    CYS   1           H        CYS   1  -1.853  -4.745  -0.429
    5    HA   CYS   1           HA       CYS   1  -2.697  -1.719  -0.560
    6   1HB   CYS   1          1HB       CYS   1  -4.358  -4.339  -0.719
    7   2HB   CYS   1          2HB       CYS   1  -4.984  -2.699  -0.913
    8    H    GLY   2           H        GLY   2  -2.176  -3.869   2.180
    9   1HA   GLY   2          1HA       GLY   2  -4.084  -2.092   3.830
   10   2HA   GLY   2          2HA       GLY   2  -3.969  -3.801   4.134
   11    H    ALA   3           H        ALA   3  -1.682  -4.604   4.931
   12    HA   ALA   3           HA       ALA   3  -0.685  -2.640   6.962
   13   1HB   ALA   3          1HB       ALA   3  -1.240  -4.966   7.529
   14   2HB   ALA   3          2HB       ALA   3   0.480  -4.608   7.842
   15   3HB   ALA   3          3HB       ALA   3   0.025  -5.568   6.397
   16    H    GLU   4           H        GLU   4   0.942  -4.310   4.136
   17    HA   GLU   4           HA       GLU   4   3.458  -2.874   4.323
   18   1HB   GLU   4          2HB       GLU   4   1.896  -3.907   1.980
   19   2HB   GLU   4          1HB       GLU   4   3.539  -3.244   1.900
   20   1HG   GLU   4          2HG       GLU   4   4.420  -5.064   3.418
   21   2HG   GLU   4          1HG       GLU   4   2.799  -5.753   3.578
   22    H    ALA   5           H        ALA   5   0.475  -2.003   2.721
   23    HA   ALA   5           HA       ALA   5   1.121   0.811   1.755
   24   1HB   ALA   5          1HB       ALA   5  -1.430   1.053   1.940
   25   2HB   ALA   5          2HB       ALA   5  -1.531  -0.488   2.785
   26   3HB   ALA   5          3HB       ALA   5  -1.000  -0.446   1.092
   27    H    ALA   6           H        ALA   6  -0.403  -0.331   4.925
   28    HA   ALA   6           HA       ALA   6  -0.393   2.246   6.326
   29   1HB   ALA   6          1HB       ALA   6  -1.451   0.114   7.047
   30   2HB   ALA   6          2HB       ALA   6   0.172  -0.598   7.330
   31   3HB   ALA   6          3HB       ALA   6  -0.352   0.788   8.303
   32    H    LYS   7           H        LYS   7   2.279  -0.316   6.182
   33    HA   LYS   7           HA       LYS   7   4.268   1.158   7.816
   34   1HB   LYS   7          1HB       LYS   7   4.231  -1.337   7.096
   35   2HB   LYS   7          2HB       LYS   7   4.573  -0.831   5.453
   36   1HG   LYS   7          2HG       LYS   7   6.790   0.251   6.477
   37   2HG   LYS   7          1HG       LYS   7   6.467  -0.728   7.885
   38   1HD   LYS   7          1HD       LYS   7   6.902  -1.632   4.956
   39   2HD   LYS   7          2HD       LYS   7   8.051  -1.840   6.243
   40   1HE   LYS   7          1HE       LYS   7   5.309  -3.309   5.998
   41   2HE   LYS   7          2HE       LYS   7   6.852  -3.975   5.501
   42   1HZ   LYS   7          1HZ       LYS   7   6.297  -4.698   7.838
   43   2HZ   LYS   7          2HZ       LYS   7   7.656  -3.768   7.875
   44   3HZ   LYS   7          3HZ       LYS   7   6.223  -3.132   8.343
   45    H    ALA   8           H        ALA   8   3.861   1.143   4.254
   46    HA   ALA   8           HA       ALA   8   5.711   3.299   3.526
   47   1HB   ALA   8          1HB       ALA   8   4.368   3.445   1.568
   48   2HB   ALA   8          2HB       ALA   8   4.686   1.739   2.001
   49   3HB   ALA   8          3HB       ALA   8   3.066   2.464   2.309
   50    H    HIS   9           H        HIS   9   2.218   3.424   4.529
   51    HA   HIS   9           HA       HIS   9   1.900   6.415   4.456
   52   1HB   HIS   9          2HB       HIS   9   0.399   4.166   5.866
   53   2HB   HIS   9          1HB       HIS   9  -0.184   5.805   5.720
   54    HD1  HIS   9           HD1      HIS   9  -1.902   3.291   4.679
   55    HD2  HIS   9           HD2      HIS   9   0.711   5.673   2.242
   56    HE1  HIS   9           HE1      HIS   9  -2.644   3.115   2.151
   57    H    ALA  10           H        ALA  10   2.239   4.705   7.780
   58    HA   ALA  10           HA       ALA  10   3.375   6.645   9.104
   59   1HB   ALA  10          1HB       ALA  10   4.516   3.762   8.758
   60   2HB   ALA  10          2HB       ALA  10   4.745   4.764  10.199
   61   3HB   ALA  10          3HB       ALA  10   3.116   4.188   9.765
   62    H    LYS  11           H        LYS  11   5.363   4.982   6.680
   63    HA   LYS  11           HA       LYS  11   7.909   6.478   7.279
   64   1HB   LYS  11          1HB       LYS  11   7.930   4.211   6.267
   65   2HB   LYS  11          2HB       LYS  11   7.027   4.772   4.876
   66   1HG   LYS  11          1HG       LYS  11   9.387   4.423   4.300
   67   2HG   LYS  11          2HG       LYS  11   8.903   6.069   4.015
   68   1HD   LYS  11          2HD       LYS  11  10.026   5.773   6.786
   69   2HD   LYS  11          1HD       LYS  11  11.132   5.074   5.630
   70   1HE   LYS  11          2HE       LYS  11  11.329   7.205   4.345
   71   2HE   LYS  11          1HE       LYS  11   9.964   7.914   5.190
   72   1HZ   LYS  11          1HZ       LYS  11  11.191   7.726   7.344
   73   2HZ   LYS  11          2HZ       LYS  11  12.566   7.231   6.612
   74   3HZ   LYS  11          3HZ       LYS  11  11.877   8.744   6.424
   75    H    ALA  12           H        ALA  12   5.561   6.846   4.610
   76    HA   ALA  12           HA       ALA  12   6.431   9.428   3.658
   77   1HB   ALA  12          1HB       ALA  12   3.603   8.205   3.673
   78   2HB   ALA  12          2HB       ALA  12   4.858   8.026   2.403
   79   3HB   ALA  12          3HB       ALA  12   4.144   9.614   2.722
   80    H    ALA  13           H        ALA  13   3.439   9.332   5.649
   81    HA   ALA  13           HA       ALA  13   3.211  11.749   6.894
   82   1HB   ALA  13          1HB       ALA  13   3.278   9.061   8.385
   83   2HB   ALA  13          2HB       ALA  13   1.916   9.707   7.434
   84   3HB   ALA  13          3HB       ALA  13   2.416  10.528   8.931
   85    H    GLU  14           H        GLU  14   5.853   9.754   7.882
   86    HA   GLU  14           HA       GLU  14   7.163  11.696   9.814
   87   1HB   GLU  14          1HB       GLU  14   7.428   9.330  10.199
   88   2HB   GLU  14          2HB       GLU  14   7.933   8.988   8.574
   89   1HG   GLU  14          1HG       GLU  14   9.855  10.863   9.969
   90   2HG   GLU  14          2HG       GLU  14   9.626   9.350  10.823
   91    H    ALA  15           H        ALA  15   8.406  10.464   6.659
   92    HA   ALA  15           HA       ALA  15   9.775  13.164   6.138
   93   1HB   ALA  15          1HB       ALA  15  11.156  11.121   5.944
   94   2HB   ALA  15          2HB       ALA  15  11.044  11.951   4.374
   95   3HB   ALA  15          3HB       ALA  15  10.085  10.477   4.664
   96    H    GLY  16           H        GLY  16   7.656  11.077   4.244
   97   1HA   GLY  16          1HA       GLY  16   6.802  13.073   2.103
   98   2HA   GLY  16          2HA       GLY  16   6.228  11.420   2.362
   99    H    CYS  17           H        CYS  17   6.215  14.225   4.456
  100    HA   CYS  17           HA       CYS  17   4.172  13.592   6.122
  101   1HB   CYS  17          2HB       CYS  17   3.782  16.142   6.389
  102   2HB   CYS  17          1HB       CYS  17   5.466  15.673   6.310
  103   1HN   NH2  18          1HN       NH2  18   3.459  14.020   2.845
  104   2HN   NH2  18          2HN       NH2  18   1.690  14.152   2.946
  105   1H    ACE   0          1H        ACE   0  -8.382   1.864  -4.392
  106   2H    ACE   0          2H        ACE   0 -10.107   1.559  -4.068
  107   3H    ACE   0          3H        ACE   0  -8.873   0.814  -3.030
  108    H    CYS   1           H        CYS   1  -8.226  -1.603  -5.888
  109    HA   CYS   1           HA       CYS   1  -6.691  -0.018  -3.679
  110   1HB   CYS   1          1HB       CYS   1  -6.526  -2.480  -3.652
  111   2HB   CYS   1          2HB       CYS   1  -5.851  -2.527  -5.293
  112    H    GLY   2           H        GLY   2  -6.805   0.270  -7.222
  113   1HA   GLY   2          2HA       GLY   2  -4.030   1.623  -7.223
  114   2HA   GLY   2          1HA       GLY   2  -4.797   0.964  -8.633
  115    H    ALA   3           H        ALA   3  -7.240   2.238  -8.857
  116    HA   ALA   3           HA       ALA   3  -6.374   5.016  -9.556
  117   1HB   ALA   3          1HB       ALA   3  -7.716   3.588 -11.081
  118   2HB   ALA   3          2HB       ALA   3  -9.067   3.556  -9.898
  119   3HB   ALA   3          3HB       ALA   3  -8.582   5.091 -10.672
  120    H    GLU   4           H        GLU   4  -9.047   3.903  -7.259
  121    HA   GLU   4           HA       GLU   4  -9.352   6.581  -6.144
  122   1HB   GLU   4          1HB       GLU   4 -10.015   3.798  -5.083
  123   2HB   GLU   4          2HB       GLU   4 -10.217   5.210  -4.065
  124   1HG   GLU   4          1HG       GLU   4 -11.637   4.852  -6.797
  125   2HG   GLU   4          2HG       GLU   4 -12.366   4.573  -5.225
  126    H    ALA   5           H        ALA   5  -6.965   4.219  -5.432
  127    HA   ALA   5           HA       ALA   5  -5.449   5.723  -3.219
  128   1HB   ALA   5          1HB       ALA   5  -4.409   3.879  -5.510
  129   2HB   ALA   5          2HB       ALA   5  -3.433   4.462  -4.202
  130   3HB   ALA   5          3HB       ALA   5  -4.779   3.328  -3.859
  131    H    ALA   6           H        ALA   6  -5.111   5.618  -6.919
  132    HA   ALA   6           HA       ALA   6  -2.960   7.314  -7.033
  133   1HB   ALA   6          1HB       ALA   6  -3.825   6.013  -8.888
  134   2HB   ALA   6          2HB       ALA   6  -5.295   7.036  -9.001
  135   3HB   ALA   6          3HB       ALA   6  -3.704   7.728  -9.403
  136    H    LYS   7           H        LYS   7  -6.393   8.184  -7.401
  137    HA   LYS   7           HA       LYS   7  -6.467  11.122  -7.430
  138   1HB   LYS   7          1HB       LYS   7  -8.258   9.524  -8.100
  139   2HB   LYS   7          2HB       LYS   7  -8.381   8.866  -6.476
  140   1HG   LYS   7          2HG       LYS   7  -9.416  10.881  -5.602
  141   2HG   LYS   7          1HG       LYS   7  -9.135  11.788  -7.085
  142   1HD   LYS   7          1HD       LYS   7 -10.728  10.568  -8.369
  143   2HD   LYS   7          2HD       LYS   7 -10.655   9.125  -7.417
  144   1HE   LYS   7          2HE       LYS   7 -11.960  11.719  -6.317
  145   2HE   LYS   7          1HE       LYS   7 -12.824  10.510  -7.284
  146   1HZ   LYS   7          1HZ       LYS   7 -11.366   9.708  -4.741
  147   2HZ   LYS   7          2HZ       LYS   7 -13.012   9.867  -4.842
  148   3HZ   LYS   7          3HZ       LYS   7 -12.214   8.741  -5.669
  149    H    ALA   8           H        ALA   8  -6.786   8.962  -4.482
  150    HA   ALA   8           HA       ALA   8  -6.591  10.980  -2.393
  151   1HB   ALA   8          1HB       ALA   8  -5.571   9.232  -1.049
  152   2HB   ALA   8          2HB       ALA   8  -6.921   8.539  -2.030
  153   3HB   ALA   8          3HB       ALA   8  -5.212   8.252  -2.482
  154    H    HIS   9           H        HIS   9  -4.039   9.585  -4.469
  155    HA   HIS   9           HA       HIS   9  -1.672  10.405  -2.781
  156   1HB   HIS   9          2HB       HIS   9  -2.030   9.116  -5.539
  157   2HB   HIS   9          1HB       HIS   9  -0.475   9.479  -4.838
  158    HD1  HIS   9           HD1      HIS   9  -0.945   6.573  -5.604
  159    HD2  HIS   9           HD2      HIS   9  -2.235   8.218  -1.847
  160    HE1  HIS   9           HE1      HIS   9  -0.955   4.679  -3.840
  161    H    ALA  10           H        ALA  10  -2.731  11.511  -6.113
  162    HA   ALA  10           HA       ALA  10  -1.640  14.058  -6.203
  163   1HB   ALA  10          1HB       ALA  10  -3.074  12.840  -7.944
  164   2HB   ALA  10          2HB       ALA  10  -4.512  13.066  -6.929
  165   3HB   ALA  10          3HB       ALA  10  -3.725  14.471  -7.655
  166    H    LYS  11           H        LYS  11  -4.642  13.327  -4.414
  167    HA   LYS  11           HA       LYS  11  -5.236  16.221  -3.734
  168   1HB   LYS  11          2HB       LYS  11  -6.881  14.096  -3.792
  169   2HB   LYS  11          1HB       LYS  11  -6.354  13.828  -2.154
  170   1HG   LYS  11          2HG       LYS  11  -7.831  16.249  -3.365
  171   2HG   LYS  11          1HG       LYS  11  -8.530  15.069  -2.286
  172   1HD   LYS  11          1HD       LYS  11  -6.523  17.300  -1.666
  173   2HD   LYS  11          2HD       LYS  11  -8.176  17.308  -1.209
  174   1HE   LYS  11          1HE       LYS  11  -5.969  15.443  -0.042
  175   2HE   LYS  11          2HE       LYS  11  -6.508  16.947   0.660
  176   1HZ   LYS  11          1HZ       LYS  11  -7.687  14.945   1.645
  177   2HZ   LYS  11          2HZ       LYS  11  -8.317  14.575   0.169
  178   3HZ   LYS  11          3HZ       LYS  11  -8.781  15.959   0.925
  179    H    ALA  12           H        ALA  12  -3.726  13.553  -1.973
  180    HA   ALA  12           HA       ALA  12  -2.976  15.097   0.426
  181   1HB   ALA  12          1HB       ALA  12  -1.828  12.497  -0.734
  182   2HB   ALA  12          2HB       ALA  12  -3.179  12.650   0.438
  183   3HB   ALA  12          3HB       ALA  12  -1.553  13.182   0.894
  184    H    ALA  13           H        ALA  13  -0.614  13.957  -2.045
  185    HA   ALA  13           HA       ALA  13   1.488  15.747  -1.921
  186   1HB   ALA  13          1HB       ALA  13   1.129  14.044  -3.701
  187   2HB   ALA  13          2HB       ALA  13  -0.079  15.088  -4.489
  188   3HB   ALA  13          3HB       ALA  13   1.632  15.593  -4.424
  189    H    GLU  14           H        GLU  14  -1.578  16.882  -2.936
  190    HA   GLU  14           HA       GLU  14  -0.912  19.833  -3.211
  191   1HB   GLU  14          1HB       GLU  14  -2.688  19.105  -4.578
  192   2HB   GLU  14          2HB       GLU  14  -3.401  18.063  -3.400
  193   1HG   GLU  14          2HG       GLU  14  -3.680  20.889  -2.485
  194   2HG   GLU  14          1HG       GLU  14  -4.275  20.689  -4.115
  195    H    ALA  15           H        ALA  15  -3.270  18.462  -0.859
  196    HA   ALA  15           HA       ALA  15  -2.180  20.291   1.312
  197   1HB   ALA  15          1HB       ALA  15  -4.284  19.688   2.518
  198   2HB   ALA  15          2HB       ALA  15  -4.670  18.479   1.260
  199   3HB   ALA  15          3HB       ALA  15  -4.600  20.203   0.847
  200    H    GLY  16           H        GLY  16  -2.510  16.828   1.114
  201   1HA   GLY  16          1HA       GLY  16  -1.187  16.028   3.770
  202   2HA   GLY  16          2HA       GLY  16  -1.810  14.964   2.506
  203    H    CYS  17           HN       CYS  17   0.531  17.531   2.354
  204    HA   CYS  17           HA       CYS  17   1.922  16.947   0.175
  205   1HB   CYS  17          1HB       CYS  17   4.006  18.000   1.410
  206   2HB   CYS  17          2HB       CYS  17   2.477  18.831   1.597
  207   1HN   NH2  18          1HN       NH2  18   1.893  14.435   0.002
  208   2HN   NH2  18          2HN       NH2  18   3.518  13.685   0.326
  209    HA   PC3  20           HA       PC3  20   2.799   7.351   0.009
  210    HB   PC3  20           HB       PC3  20   0.835   1.565  -1.960
  211    HC   PC3  20           HC       PC3  20  -5.187   3.136  -0.693
  212    HD   PC3  20           HD       PC3  20  -3.275   8.897   1.501
  213   1H8   PC3  20          1H8       PC3  20   3.705   1.619  -1.077
  214   2H8   PC3  20          2H8       PC3  20   4.485   2.690  -2.264
  215   3H8   PC3  20          3H8       PC3  20   3.028   1.798  -2.719
  216   1H9   PC3  20          1H9       PC3  20   1.944  10.708   0.118
  217   2H9   PC3  20          2H9       PC3  20   2.061  10.479   1.871
  218   3H9   PC3  20          3H9       PC3  20   2.967   9.425   0.776
  219   1H10  PC3  20          1H10      PC3  20  -5.710   7.875   2.852
  220   2H10  PC3  20          2H10      PC3  20  -5.697   8.931   1.432
  221   3H10  PC3  20          3H10      PC3  20  -6.997   7.732   1.634
  222   1H11  PC3  20          1H11      PC3  20  -4.273  -0.295  -1.523
  223   2H11  PC3  20          2H11      PC3  20  -5.127   1.002  -0.670
  224   3H11  PC3  20          3H11      PC3  20  -5.042   1.020  -2.447
  225   1H12  PC3  20          1H12      PC3  20   5.222   4.323  -0.757
  226   2H12  PC3  20          2H12      PC3  20   4.646   5.404   0.460
  227   1H22  PC3  20          1H22      PC3  20   4.452   6.809  -2.152
  228   2H22  PC3  20          2H22      PC3  20   6.019   6.029  -2.037
  229   1H14  PC3  20          1H14      PC3  20  -0.233  11.474   1.470
  230   2H14  PC3  20          2H14      PC3  20  -1.904  10.971   1.244
  231   1H15  PC3  20          1H15      PC3  20  -1.215  11.954   3.565
  232   2H15  PC3  20          2H15      PC3  20  -0.448  10.407   3.906
  233   1H16  PC3  20          1H16      PC3  20  -7.100   5.191   2.101
  234   2H16  PC3  20          2H16      PC3  20  -7.658   5.153   0.455
  235   1H17  PC3  20          1H17      PC3  20  -7.093   2.813   0.191
  236   2H17  PC3  20          2H17      PC3  20  -5.904   2.841   1.498
  237   1H18  PC3  20          1H18      PC3  20  -0.239  -0.160  -2.268
  238   2H18  PC3  20          2H18      PC3  20  -1.832  -0.911  -2.289
  239   2H19  PC3  20          2H19      PC3  20  -2.432   0.132  -4.416
  240   1H19  PC3  20          1H19      PC3  20  -0.822  -0.535  -4.626
  Start of MODEL    7
    1   1H    ACE   0          1H        ACE   0   0.458  -5.403   0.049
    2   2H    ACE   0          2H        ACE   0  -0.287  -3.790   0.209
    3   3H    ACE   0          3H        ACE   0  -0.080  -4.516  -1.396
    4    H    CYS   1           H        CYS   1  -3.637  -5.422  -0.307
    5    HA   CYS   1           HA       CYS   1  -2.076  -2.744  -0.989
    6   1HB   CYS   1          2HB       CYS   1  -5.065  -3.587  -1.189
    7   2HB   CYS   1          1HB       CYS   1  -4.388  -2.024  -1.659
    8    H    GLY   2           H        GLY   2  -3.171  -4.072   2.010
    9   1HA   GLY   2          1HA       GLY   2  -4.093  -1.328   3.081
   10   2HA   GLY   2          2HA       GLY   2  -4.532  -2.861   3.776
   11    H    ALA   3           H        ALA   3  -2.146  -4.146   4.331
   12    HA   ALA   3           HA       ALA   3  -1.112  -2.444   6.586
   13   1HB   ALA   3          1HB       ALA   3  -0.576  -5.360   5.777
   14   2HB   ALA   3          2HB       ALA   3  -1.825  -4.782   6.935
   15   3HB   ALA   3          3HB       ALA   3  -0.091  -4.570   7.307
   16    H    GLU   4           H        GLU   4   0.567  -4.094   3.754
   17    HA   GLU   4           HA       GLU   4   3.109  -2.763   4.105
   18   1HB   GLU   4          2HB       GLU   4   1.619  -3.633   1.653
   19   2HB   GLU   4          1HB       GLU   4   3.271  -3.014   1.641
   20   1HG   GLU   4          1HG       GLU   4   2.471  -5.585   3.201
   21   2HG   GLU   4          2HG       GLU   4   3.137  -5.587   1.576
   22    H    ALA   5           H        ALA   5   0.246  -1.680   2.467
   23    HA   ALA   5           HA       ALA   5   1.018   1.148   1.616
   24   1HB   ALA   5          1HB       ALA   5  -1.696  -0.095   2.526
   25   2HB   ALA   5          2HB       ALA   5  -1.097  -0.078   0.855
   26   3HB   ALA   5          3HB       ALA   5  -1.515   1.441   1.700
   27    H    ALA   6           H        ALA   6  -0.629  -0.068   4.689
   28    HA   ALA   6           HA       ALA   6  -0.577   2.441   6.192
   29   1HB   ALA   6          1HB       ALA   6  -0.677   0.913   8.117
   30   2HB   ALA   6          2HB       ALA   6  -0.173  -0.458   7.115
   31   3HB   ALA   6          3HB       ALA   6  -1.749   0.336   6.792
   32    H    LYS   7           H        LYS   7   2.010  -0.209   6.038
   33    HA   LYS   7           HA       LYS   7   4.011   1.116   7.784
   34   1HB   LYS   7          2HB       LYS   7   4.122  -1.270   7.093
   35   2HB   LYS   7          1HB       LYS   7   4.056  -0.856   5.409
   36   1HG   LYS   7          2HG       LYS   7   6.467   0.323   5.847
   37   2HG   LYS   7          1HG       LYS   7   6.454  -0.659   7.295
   38   1HD   LYS   7          1HD       LYS   7   7.573  -2.002   5.655
   39   2HD   LYS   7          2HD       LYS   7   5.973  -2.725   5.781
   40   1HE   LYS   7          2HE       LYS   7   5.278  -1.324   3.653
   41   2HE   LYS   7          1HE       LYS   7   6.947  -0.783   3.524
   42   1HZ   LYS   7          1HZ       LYS   7   6.490  -2.956   2.220
   43   2HZ   LYS   7          2HZ       LYS   7   5.994  -3.673   3.537
   44   3HZ   LYS   7          3HZ       LYS   7   7.571  -3.314   3.430
   45    H    ALA   8           H        ALA   8   3.632   1.374   4.241
   46    HA   ALA   8           HA       ALA   8   5.501   3.550   3.646
   47   1HB   ALA   8          1HB       ALA   8   4.201   3.838   1.724
   48   2HB   ALA   8          2HB       ALA   8   2.793   2.999   2.408
   49   3HB   ALA   8          3HB       ALA   8   4.312   2.098   2.057
   50    H    HIS   9           H        HIS   9   1.975   3.724   4.575
   51    HA   HIS   9           HA       HIS   9   1.784   6.693   4.792
   52   1HB   HIS   9          2HB       HIS   9   0.228   4.413   6.103
   53   2HB   HIS   9          1HB       HIS   9  -0.322   6.068   6.052
   54    HD1  HIS   9           HD1      HIS   9  -2.075   3.551   4.944
   55    HD2  HIS   9           HD2      HIS   9   0.389   6.166   2.581
   56    HE1  HIS   9           HE1      HIS   9  -2.802   3.378   2.457
   57    H    ALA  10           H        ALA  10   2.070   4.683   7.952
   58    HA   ALA  10           HA       ALA  10   3.208   6.515   9.469
   59   1HB   ALA  10          1HB       ALA  10   4.495   4.515  10.426
   60   2HB   ALA  10          2HB       ALA  10   4.255   3.632   8.911
   61   3HB   ALA  10          3HB       ALA  10   2.854   4.029   9.932
   62    H    LYS  11           H        LYS  11   5.161   4.986   6.936
   63    HA   LYS  11           HA       LYS  11   7.760   6.238   7.728
   64   1HB   LYS  11          2HB       LYS  11   7.689   4.132   6.404
   65   2HB   LYS  11          1HB       LYS  11   6.822   4.933   5.106
   66   1HG   LYS  11          1HG       LYS  11   9.114   4.633   4.399
   67   2HG   LYS  11          2HG       LYS  11   8.719   6.329   4.511
   68   1HD   LYS  11          2HD       LYS  11   9.829   5.961   7.063
   69   2HD   LYS  11          1HD       LYS  11  10.654   4.672   6.245
   70   1HE   LYS  11          2HE       LYS  11  10.616   7.699   5.494
   71   2HE   LYS  11          1HE       LYS  11  11.931   6.879   6.338
   72   1HZ   LYS  11          1HZ       LYS  11  12.428   6.966   3.872
   73   2HZ   LYS  11          2HZ       LYS  11  11.001   6.218   3.533
   74   3HZ   LYS  11          3HZ       LYS  11  12.180   5.384   4.291
   75    H    ALA  12           H        ALA  12   5.480   7.130   5.133
   76    HA   ALA  12           HA       ALA  12   6.641   9.750   4.638
   77   1HB   ALA  12          1HB       ALA  12   5.220   8.833   3.003
   78   2HB   ALA  12          2HB       ALA  12   3.834   8.625   4.135
   79   3HB   ALA  12          3HB       ALA  12   4.334  10.242   3.595
   80    H    ALA  13           H        ALA  13   3.520   9.448   6.372
   81    HA   ALA  13           HA       ALA  13   3.293  11.702   7.933
   82   1HB   ALA  13          1HB       ALA  13   2.234  10.276   9.686
   83   2HB   ALA  13          2HB       ALA  13   3.073   8.843   9.023
   84   3HB   ALA  13          3HB       ALA  13   1.847   9.695   8.046
   85    H    GLU  14           H        GLU  14   5.801   9.636   8.524
   86    HA   GLU  14           HA       GLU  14   7.061  11.132  10.906
   87   1HB   GLU  14          1HB       GLU  14   7.091   8.657  10.921
   88   2HB   GLU  14          2HB       GLU  14   7.927   8.582   9.397
   89   1HG   GLU  14          2HG       GLU  14   9.998   8.793  10.395
   90   2HG   GLU  14          1HG       GLU  14   9.537  10.215  11.314
   91    H    ALA  15           H        ALA  15   8.530  10.077   7.782
   92    HA   ALA  15           HA       ALA  15  10.070  12.722   7.609
   93   1HB   ALA  15          1HB       ALA  15  11.300  10.569   7.416
   94   2HB   ALA  15          2HB       ALA  15  10.365  10.140   5.951
   95   3HB   ALA  15          3HB       ALA  15  11.475  11.538   5.937
   96    H    GLY  16           H        GLY  16   7.664  11.198   5.651
   97   1HA   GLY  16          1HA       GLY  16   7.539  13.244   3.385
   98   2HA   GLY  16          2HA       GLY  16   6.659  11.707   3.497
   99    H    CYS  17           H        CYS  17   4.596  12.144   3.634
  100    HA   CYS  17           HA       CYS  17   3.666  13.072   6.241
  101   1HB   CYS  17          2HB       CYS  17   2.161  14.960   5.387
  102   2HB   CYS  17          1HB       CYS  17   3.786  15.324   4.779
  103   1HN   NH2  18          1HN       NH2  18   2.237  12.818   2.954
  104   2HN   NH2  18          2HN       NH2  18   1.019  11.595   3.377
  105   1H    ACE   0          1H        ACE   0  -0.543   0.044  -5.395
  106   2H    ACE   0          2H        ACE   0  -0.076   1.759  -5.388
  107   3H    ACE   0          3H        ACE   0  -1.080   1.124  -6.718
  108    H    CYS   1           H        CYS   1  -4.000   1.021  -4.272
  109    HA   CYS   1           HA       CYS   1  -2.603  -0.722  -6.450
  110   1HB   CYS   1          1HB       CYS   1  -5.034  -1.274  -4.628
  111   2HB   CYS   1          2HB       CYS   1  -4.487  -2.330  -5.940
  112    H    GLY   2           H        GLY   2  -5.206   1.829  -6.606
  113   1HA   GLY   2          2HA       GLY   2  -4.732   1.801  -9.436
  114   2HA   GLY   2          1HA       GLY   2  -6.249   0.960  -9.199
  115    H    ALA   3           H        ALA   3  -8.048   2.330  -8.185
  116    HA   ALA   3           HA       ALA   3  -7.756   5.155  -9.321
  117   1HB   ALA   3          1HB       ALA   3 -10.210   3.335  -8.810
  118   2HB   ALA   3          2HB       ALA   3 -10.224   4.921  -9.636
  119   3HB   ALA   3          3HB       ALA   3  -9.355   3.547 -10.371
  120    H    GLU   4           H        GLU   4  -9.561   3.779  -6.366
  121    HA   GLU   4           HA       GLU   4  -9.683   6.369  -5.097
  122   1HB   GLU   4          1HB       GLU   4 -10.848   4.265  -4.275
  123   2HB   GLU   4          2HB       GLU   4  -9.338   3.712  -3.575
  124   1HG   GLU   4          2HG       GLU   4 -10.522   6.478  -2.786
  125   2HG   GLU   4          1HG       GLU   4 -11.146   5.001  -2.093
  126    H    ALA   5           H        ALA   5  -7.080   4.155  -5.138
  127    HA   ALA   5           HA       ALA   5  -4.965   5.680  -3.537
  128   1HB   ALA   5          1HB       ALA   5  -4.556   3.312  -4.375
  129   2HB   ALA   5          2HB       ALA   5  -4.731   3.881  -6.073
  130   3HB   ALA   5          3HB       ALA   5  -3.374   4.443  -5.121
  131    H    ALA   6           H        ALA   6  -5.713   5.653  -7.193
  132    HA   ALA   6           HA       ALA   6  -3.712   7.495  -7.743
  133   1HB   ALA   6          1HB       ALA   6  -6.463   7.020  -9.032
  134   2HB   ALA   6          2HB       ALA   6  -4.887   6.260  -9.452
  135   3HB   ALA   6          3HB       ALA   6  -5.188   7.989  -9.818
  136    H    LYS   7           H        LYS   7  -7.156   8.150  -7.190
  137    HA   LYS   7           HA       LYS   7  -7.331  11.099  -7.217
  138   1HB   LYS   7          1HB       LYS   7  -9.218   9.362  -7.473
  139   2HB   LYS   7          2HB       LYS   7  -8.923   8.794  -5.841
  140   1HG   LYS   7          1HG       LYS   7  -9.664  11.040  -4.918
  141   2HG   LYS   7          2HG       LYS   7 -10.018  11.588  -6.562
  142   1HD   LYS   7          2HD       LYS   7 -11.685   9.643  -6.830
  143   2HD   LYS   7          1HD       LYS   7 -11.206   9.026  -5.268
  144   1HE   LYS   7          1HE       LYS   7 -13.308  10.086  -4.879
  145   2HE   LYS   7          2HE       LYS   7 -12.089  11.082  -4.091
  146   1HZ   LYS   7          1HZ       LYS   7 -13.645  12.490  -5.503
  147   2HZ   LYS   7          2HZ       LYS   7 -13.217  11.654  -6.859
  148   3HZ   LYS   7          3HZ       LYS   7 -12.115  12.589  -6.099
  149    H    ALA   8           H        ALA   8  -6.992   8.877  -4.354
  150    HA   ALA   8           HA       ALA   8  -6.564  10.871  -2.262
  151   1HB   ALA   8          1HB       ALA   8  -5.347   9.066  -1.170
  152   2HB   ALA   8          2HB       ALA   8  -5.323   8.105  -2.674
  153   3HB   ALA   8          3HB       ALA   8  -6.888   8.467  -1.871
  154    H    HIS   9           H        HIS   9  -4.268   9.364  -4.631
  155    HA   HIS   9           HA       HIS   9  -1.760  10.391  -3.263
  156   1HB   HIS   9          1HB       HIS   9  -2.362   8.769  -5.755
  157   2HB   HIS   9          2HB       HIS   9  -0.755   9.206  -5.238
  158    HD1  HIS   9           HD1      HIS   9  -1.456   6.207  -5.479
  159    HD2  HIS   9           HD2      HIS   9  -2.250   8.446  -1.910
  160    HE1  HIS   9           HE1      HIS   9  -1.438   4.547  -3.437
  161    H    ALA  10           H        ALA  10  -3.360  11.294  -6.463
  162    HA   ALA  10           HA       ALA  10  -2.243  13.831  -6.827
  163   1HB   ALA  10          1HB       ALA  10  -5.183  12.826  -7.151
  164   2HB   ALA  10          2HB       ALA  10  -3.881  12.545  -8.325
  165   3HB   ALA  10          3HB       ALA  10  -4.488  14.194  -8.029
  166    H    LYS  11           H        LYS  11  -4.968  13.161  -4.635
  167    HA   LYS  11           HA       LYS  11  -5.528  16.020  -3.820
  168   1HB   LYS  11          2HB       LYS  11  -7.217  14.233  -3.656
  169   2HB   LYS  11          1HB       LYS  11  -6.254  13.325  -2.514
  170   1HG   LYS  11          1HG       LYS  11  -7.320  16.187  -1.930
  171   2HG   LYS  11          2HG       LYS  11  -8.283  14.759  -1.662
  172   1HD   LYS  11          2HD       LYS  11  -7.407  14.522   0.426
  173   2HD   LYS  11          1HD       LYS  11  -5.907  14.030  -0.309
  174   1HE   LYS  11          1HE       LYS  11  -5.645  16.842  -0.466
  175   2HE   LYS  11          2HE       LYS  11  -6.703  16.745   0.903
  176   1HZ   LYS  11          1HZ       LYS  11  -4.121  15.120   0.711
  177   2HZ   LYS  11          2HZ       LYS  11  -4.170  16.545   1.455
  178   3HZ   LYS  11          3HZ       LYS  11  -4.987  15.240   2.055
  179    H    ALA  12           H        ALA  12  -3.747  13.394  -2.276
  180    HA   ALA  12           HA       ALA  12  -2.326  14.815  -0.246
  181   1HB   ALA  12          1HB       ALA  12  -2.265  12.352  -0.531
  182   2HB   ALA  12          2HB       ALA  12  -0.629  13.010  -0.415
  183   3HB   ALA  12          3HB       ALA  12  -1.269  12.509  -2.000
  184    H    ALA  13           H        ALA  13  -0.552  14.111  -3.173
  185    HA   ALA  13           HA       ALA  13   1.317  16.209  -3.440
  186   1HB   ALA  13          1HB       ALA  13   1.106  15.848  -5.914
  187   2HB   ALA  13          2HB       ALA  13  -0.496  15.097  -5.671
  188   3HB   ALA  13          3HB       ALA  13   0.970  14.312  -5.023
  189    H    GLU  14           H        GLU  14  -1.949  16.863  -3.694
  190    HA   GLU  14           HA       GLU  14  -1.702  19.825  -4.495
  191   1HB   GLU  14          2HB       GLU  14  -3.507  18.775  -5.566
  192   2HB   GLU  14          1HB       GLU  14  -4.056  17.892  -4.177
  193   1HG   GLU  14          1HG       GLU  14  -4.325  20.950  -4.100
  194   2HG   GLU  14          2HG       GLU  14  -5.402  20.024  -5.118
  195    H    ALA  15           H        ALA  15  -3.708  18.609  -1.829
  196    HA   ALA  15           HA       ALA  15  -2.500  20.671   0.047
  197   1HB   ALA  15          1HB       ALA  15  -4.904  18.785   0.405
  198   2HB   ALA  15          2HB       ALA  15  -4.954  20.431  -0.248
  199   3HB   ALA  15          3HB       ALA  15  -4.488  20.169   1.453
  200    H    GLY  16           H        GLY  16  -2.150  17.339  -0.152
  201   1HA   GLY  16          2HA       GLY  16  -0.971  16.720   2.625
  202   2HA   GLY  16          1HA       GLY  16  -1.260  15.554   1.346
  203    H    CYS  17           HN       CYS  17   0.559  14.843   0.631
  204    HA   CYS  17           HA       CYS  17   2.055  16.616  -1.117
  205   1HB   CYS  17          1HB       CYS  17   4.387  16.259  -0.057
  206   2HB   CYS  17          2HB       CYS  17   3.320  16.979   1.161
  207   1HN   NH2  18          1HN       NH2  18   2.713  12.632  -1.557
  208   2HN   NH2  18          2HN       NH2  18   2.006  13.202   0.051
  209    HA   PC3  20           HA       PC3  20  -1.077   9.899   1.225
  210    HB   PC3  20           HB       PC3  20  -6.010   5.779   0.639
  211    HC   PC3  20           HC       PC3  20  -1.998   1.271  -1.465
  212    HD   PC3  20           HD       PC3  20   2.929   5.304  -0.757
  213   1H8   PC3  20          1H8       PC3  20  -6.586   9.454   1.547
  214   2H8   PC3  20          2H8       PC3  20  -6.597   7.957   2.511
  215   3H8   PC3  20          3H8       PC3  20  -6.948   7.901   0.774
  216   1H9   PC3  20          1H9       PC3  20   1.861  10.195   2.182
  217   2H9   PC3  20          2H9       PC3  20   0.993  10.964   0.835
  218   3H9   PC3  20          3H9       PC3  20   2.705  10.533   0.655
  219   1H10  PC3  20          1H10      PC3  20   3.558   3.428  -2.510
  220   2H10  PC3  20          2H10      PC3  20   3.862   2.885  -0.847
  221   3H10  PC3  20          3H10      PC3  20   3.387   1.714  -2.093
  222   1H11  PC3  20          1H11      PC3  20  -5.369   0.911  -2.109
  223   2H11  PC3  20          2H11      PC3  20  -3.737   0.408  -1.568
  224   3H11  PC3  20          3H11      PC3  20  -5.107   0.378  -0.432
  225   1H12  PC3  20          1H12      PC3  20  -4.883  10.812   2.044
  226   2H12  PC3  20          2H12      PC3  20  -3.786  11.155   0.756
  227   1H22  PC3  20          1H22      PC3  20  -2.213  10.518   3.226
  228   2H22  PC3  20          2H22      PC3  20  -3.497  11.627   3.626
  229   1H14  PC3  20          1H14      PC3  20   4.238   7.362  -0.696
  230   2H14  PC3  20          2H14      PC3  20   4.238   8.701   0.433
  231   1H15  PC3  20          1H15      PC3  20   3.548   5.875   1.475
  232   2H15  PC3  20          2H15      PC3  20   4.092   7.204   2.388
  233   1H16  PC3  20          1H16      PC3  20   1.320   0.804  -3.191
  234   2H16  PC3  20          2H16      PC3  20  -0.303   0.446  -2.677
  235   1H17  PC3  20          1H17      PC3  20   0.729  -0.516  -0.456
  236   2H17  PC3  20          2H17      PC3  20   2.307  -0.327  -1.215
  237   1H18  PC3  20          1H18      PC3  20  -7.414   3.633  -0.422
  238   2H18  PC3  20          2H18      PC3  20  -6.901   2.050   0.136
  239   2H19  PC3  20          2H19      PC3  20  -7.162   4.616   1.721
  240   1H19  PC3  20          1H19      PC3  20  -7.662   3.000   2.159
  Start of MODEL    8
    1   1H    ACE   0          1H        ACE   0  -4.616  -6.076  -0.090
    2   2H    ACE   0          2H        ACE   0  -5.914  -7.157   0.476
    3   3H    ACE   0          3H        ACE   0  -6.276  -5.915  -0.750
    4    H    CYS   1           H        CYS   1  -6.029  -3.373   2.102
    5    HA   CYS   1           HA       CYS   1  -5.331  -3.649  -0.956
    6   1HB   CYS   1          2HB       CYS   1  -5.757  -1.220   0.948
    7   2HB   CYS   1          1HB       CYS   1  -5.066  -1.061  -0.652
    8    H    GLY   2           H        GLY   2  -3.269  -3.907   1.923
    9   1HA   GLY   2          2HA       GLY   2  -0.792  -4.100   0.660
   10   2HA   GLY   2          1HA       GLY   2  -1.079  -2.376   0.563
   11    H    ALA   3           H        ALA   3  -0.410  -4.987   2.955
   12    HA   ALA   3           HA       ALA   3  -0.106  -3.070   5.184
   13   1HB   ALA   3          1HB       ALA   3   1.108  -5.852   4.751
   14   2HB   ALA   3          2HB       ALA   3  -0.489  -5.477   5.501
   15   3HB   ALA   3          3HB       ALA   3   1.019  -4.937   6.290
   16    H    GLU   4           H        GLU   4   2.323  -4.234   2.754
   17    HA   GLU   4           HA       GLU   4   4.512  -2.526   3.673
   18   1HB   GLU   4          1HB       GLU   4   3.752  -3.589   0.990
   19   2HB   GLU   4          2HB       GLU   4   5.133  -2.508   1.243
   20   1HG   GLU   4          1HG       GLU   4   4.893  -5.272   2.612
   21   2HG   GLU   4          2HG       GLU   4   5.888  -4.922   1.206
   22    H    ALA   5           H        ALA   5   1.768  -1.793   1.617
   23    HA   ALA   5           HA       ALA   5   2.283   1.167   1.036
   24   1HB   ALA   5          1HB       ALA   5  -0.148   1.228   0.588
   25   2HB   ALA   5          2HB       ALA   5  -0.427  -0.301   1.377
   26   3HB   ALA   5          3HB       ALA   5   0.492  -0.281  -0.146
   27    H    ALA   6           H        ALA   6   0.282  -0.488   3.666
   28    HA   ALA   6           HA       ALA   6  -0.260   1.869   5.333
   29   1HB   ALA   6          1HB       ALA   6  -0.524   0.133   7.051
   30   2HB   ALA   6          2HB       ALA   6   0.363  -1.050   6.074
   31   3HB   ALA   6          3HB       ALA   6  -1.221  -0.440   5.492
   32    H    LYS   7           H        LYS   7   2.595  -0.464   5.467
   33    HA   LYS   7           HA       LYS   7   4.099   0.888   7.618
   34   1HB   LYS   7          1HB       LYS   7   4.276  -1.463   6.790
   35   2HB   LYS   7          2HB       LYS   7   4.839  -0.924   5.219
   36   1HG   LYS   7          2HG       LYS   7   7.003  -0.281   6.056
   37   2HG   LYS   7          1HG       LYS   7   6.508  -0.391   7.746
   38   1HD   LYS   7          2HD       LYS   7   6.349  -2.767   7.750
   39   2HD   LYS   7          1HD       LYS   7   6.095  -2.930   6.043
   40   1HE   LYS   7          2HE       LYS   7   8.847  -2.031   7.178
   41   2HE   LYS   7          1HE       LYS   7   8.368  -3.732   7.023
   42   1HZ   LYS   7          1HZ       LYS   7   7.883  -3.390   4.613
   43   2HZ   LYS   7          2HZ       LYS   7   9.443  -3.025   4.852
   44   3HZ   LYS   7          3HZ       LYS   7   8.283  -1.863   4.627
   45    H    ALA   8           H        ALA   8   4.432   1.328   4.032
   46    HA   ALA   8           HA       ALA   8   6.105   3.699   3.987
   47   1HB   ALA   8          1HB       ALA   8   3.760   3.022   2.201
   48   2HB   ALA   8          2HB       ALA   8   5.449   2.423   2.049
   49   3HB   ALA   8          3HB       ALA   8   5.087   4.180   1.889
   50    H    HIS   9           H        HIS   9   2.464   3.505   4.286
   51    HA   HIS   9           HA       HIS   9   1.942   6.422   4.579
   52   1HB   HIS   9          2HB       HIS   9   0.445   3.942   5.549
   53   2HB   HIS   9          1HB       HIS   9  -0.252   5.538   5.472
   54    HD1  HIS   9           HD1      HIS   9  -1.591   2.970   4.073
   55    HD2  HIS   9           HD2      HIS   9   0.926   5.862   2.108
   56    HE1  HIS   9           HE1      HIS   9  -2.012   2.839   1.535
   57    H    ALA  10           H        ALA  10   1.907   4.273   7.656
   58    HA   ALA  10           HA       ALA  10   2.637   6.094   9.437
   59   1HB   ALA  10          1HB       ALA  10   3.856   4.102  10.505
   60   2HB   ALA  10          2HB       ALA  10   2.357   3.568   9.706
   61   3HB   ALA  10          3HB       ALA  10   3.932   3.302   8.929
   62    H    LYS  11           H        LYS  11   5.090   4.822   7.223
   63    HA   LYS  11           HA       LYS  11   7.441   6.182   8.514
   64   1HB   LYS  11          2HB       LYS  11   7.391   4.091   6.903
   65   2HB   LYS  11          1HB       LYS  11   7.374   5.223   5.582
   66   1HG   LYS  11          2HG       LYS  11   9.551   5.351   7.795
   67   2HG   LYS  11          1HG       LYS  11   9.569   4.055   6.650
   68   1HD   LYS  11          1HD       LYS  11  11.107   5.554   5.745
   69   2HD   LYS  11          2HD       LYS  11   9.709   5.659   4.705
   70   1HE   LYS  11          2HE       LYS  11  10.742   7.890   5.045
   71   2HE   LYS  11          1HE       LYS  11   9.094   7.880   5.596
   72   1HZ   LYS  11          1HZ       LYS  11  11.514   7.664   7.474
   73   2HZ   LYS  11          2HZ       LYS  11  10.017   7.482   7.995
   74   3HZ   LYS  11          3HZ       LYS  11  10.426   8.888   7.437
   75    H    ALA  12           H        ALA  12   5.473   7.024   5.657
   76    HA   ALA  12           HA       ALA  12   6.501   9.673   5.173
   77   1HB   ALA  12          1HB       ALA  12   4.955   8.327   3.696
   78   2HB   ALA  12          2HB       ALA  12   4.410   9.992   3.908
   79   3HB   ALA  12          3HB       ALA  12   3.600   8.660   4.791
   80    H    ALA  13           H        ALA  13   3.444   9.144   6.817
   81    HA   ALA  13           HA       ALA  13   2.991  11.443   8.446
   82   1HB   ALA  13          1HB       ALA  13   1.838   9.877  10.010
   83   2HB   ALA  13          2HB       ALA  13   1.557   9.407   8.314
   84   3HB   ALA  13          3HB       ALA  13   2.729   8.503   9.305
   85    H    GLU  14           H        GLU  14   5.489   9.301   9.071
   86    HA   GLU  14           HA       GLU  14   6.564  10.609  11.632
   87   1HB   GLU  14          2HB       GLU  14   6.812   8.294  11.662
   88   2HB   GLU  14          1HB       GLU  14   7.283   8.127  10.010
   89   1HG   GLU  14          2HG       GLU  14   9.335   9.580  11.739
   90   2HG   GLU  14          1HG       GLU  14   9.016   7.908  12.156
   91    H    ALA  15           H        ALA  15   8.456  10.008   8.653
   92    HA   ALA  15           HA       ALA  15   9.543  12.877   8.828
   93   1HB   ALA  15          1HB       ALA  15  11.395  12.160   7.438
   94   2HB   ALA  15          2HB       ALA  15  11.145  10.937   8.698
   95   3HB   ALA  15          3HB       ALA  15  10.592  10.637   7.013
   96    H    GLY  16           H        GLY  16   7.639  11.172   6.533
   97   1HA   GLY  16          2HA       GLY  16   7.670  13.124   4.200
   98   2HA   GLY  16          1HA       GLY  16   6.727  11.650   4.370
   99    H    CYS  17           H        CYS  17   4.775  11.973   4.579
  100    HA   CYS  17           HA       CYS  17   3.475  12.790   6.846
  101   1HB   CYS  17          1HB       CYS  17   2.455  11.550   4.813
  102   2HB   CYS  17          2HB       CYS  17   1.419  12.935   4.979
  103   1HN   NH2  18          1HN       NH2  18   4.545  15.069   4.502
  104   2HN   NH2  18          2HN       NH2  18   3.678  16.515   5.066
  105   1H    ACE   0          1H        ACE   0 -11.030  -2.007  -4.587
  106   2H    ACE   0          2H        ACE   0 -10.624  -1.767  -6.321
  107   3H    ACE   0          3H        ACE   0 -11.637  -0.581  -5.461
  108    H    CYS   1           H        CYS   1  -8.563  -2.174  -5.036
  109    HA   CYS   1           HA       CYS   1  -7.312   0.110  -3.399
  110   1HB   CYS   1          1HB       CYS   1  -6.009  -2.440  -4.613
  111   2HB   CYS   1          2HB       CYS   1  -5.375  -1.425  -3.323
  112    H    GLY   2           H        GLY   2  -7.562  -0.044  -6.873
  113   1HA   GLY   2          2HA       GLY   2  -4.838   1.291  -7.322
  114   2HA   GLY   2          1HA       GLY   2  -5.886   0.708  -8.583
  115    H    ALA   3           H        ALA   3  -8.332   2.094  -7.968
  116    HA   ALA   3           HA       ALA   3  -7.572   4.845  -8.925
  117   1HB   ALA   3          1HB       ALA   3  -9.398   3.534  -9.991
  118   2HB   ALA   3          2HB       ALA   3 -10.017   5.047  -9.273
  119   3HB   ALA   3          3HB       ALA   3 -10.303   3.496  -8.437
  120    H    GLU   4           H        GLU   4  -9.451   3.720  -5.909
  121    HA   GLU   4           HA       GLU   4  -9.230   6.381  -4.754
  122   1HB   GLU   4          2HB       GLU   4  -9.853   3.670  -3.572
  123   2HB   GLU   4          1HB       GLU   4  -9.486   5.010  -2.501
  124   1HG   GLU   4          2HG       GLU   4 -11.793   5.004  -4.562
  125   2HG   GLU   4          1HG       GLU   4 -11.953   4.909  -2.816
  126    H    ALA   5           H        ALA   5  -6.877   3.918  -4.823
  127    HA   ALA   5           HA       ALA   5  -4.707   5.358  -3.172
  128   1HB   ALA   5          1HB       ALA   5  -4.515   3.538  -5.695
  129   2HB   ALA   5          2HB       ALA   5  -3.129   4.105  -4.802
  130   3HB   ALA   5          3HB       ALA   5  -4.298   2.984  -4.014
  131    H    ALA   6           H        ALA   6  -5.537   5.338  -6.788
  132    HA   ALA   6           HA       ALA   6  -3.473   7.069  -7.470
  133   1HB   ALA   6          1HB       ALA   6  -6.239   6.696  -8.744
  134   2HB   ALA   6          2HB       ALA   6  -4.758   5.725  -9.036
  135   3HB   ALA   6          3HB       ALA   6  -4.838   7.442  -9.556
  136    H    LYS   7           H        LYS   7  -6.925   7.811  -6.965
  137    HA   LYS   7           HA       LYS   7  -7.145  10.708  -6.928
  138   1HB   LYS   7          1HB       LYS   7  -8.957   8.955  -7.085
  139   2HB   LYS   7          2HB       LYS   7  -8.693   8.464  -5.437
  140   1HG   LYS   7          2HG       LYS   7  -9.574  11.335  -6.151
  141   2HG   LYS   7          1HG       LYS   7 -10.710  10.005  -6.078
  142   1HD   LYS   7          1HD       LYS   7 -10.744   9.772  -3.835
  143   2HD   LYS   7          2HD       LYS   7  -9.059   9.989  -3.582
  144   1HE   LYS   7          2HE       LYS   7 -11.064  12.310  -4.109
  145   2HE   LYS   7          1HE       LYS   7 -10.517  11.766  -2.515
  146   1HZ   LYS   7          1HZ       LYS   7  -8.629  12.760  -4.676
  147   2HZ   LYS   7          2HZ       LYS   7  -9.001  13.626  -3.321
  148   3HZ   LYS   7          3HZ       LYS   7  -8.145  12.209  -3.259
  149    H    ALA   8           H        ALA   8  -6.555   8.566  -4.011
  150    HA   ALA   8           HA       ALA   8  -5.982  10.577  -1.999
  151   1HB   ALA   8          1HB       ALA   8  -4.559   7.929  -2.458
  152   2HB   ALA   8          2HB       ALA   8  -6.106   8.186  -1.579
  153   3HB   ALA   8          3HB       ALA   8  -4.593   8.944  -0.984
  154    H    HIS   9           H        HIS   9  -3.884   9.281  -4.654
  155    HA   HIS   9           HA       HIS   9  -1.291  10.427  -3.571
  156   1HB   HIS   9          2HB       HIS   9  -2.094   8.839  -6.042
  157   2HB   HIS   9          1HB       HIS   9  -0.453   9.338  -5.691
  158    HD1  HIS   9           HD1      HIS   9  -0.837   6.318  -5.984
  159    HD2  HIS   9           HD2      HIS   9  -1.548   8.388  -2.257
  160    HE1  HIS   9           HE1      HIS   9  -0.891   4.581  -4.075
  161    H    ALA  10           H        ALA  10  -3.213  11.279  -6.556
  162    HA   ALA  10           HA       ALA  10  -2.421  13.913  -6.891
  163   1HB   ALA  10          1HB       ALA  10  -5.304  12.720  -6.898
  164   2HB   ALA  10          2HB       ALA  10  -4.143  12.594  -8.242
  165   3HB   ALA  10          3HB       ALA  10  -4.811  14.181  -7.773
  166    H    LYS  11           H        LYS  11  -4.692  12.919  -4.367
  167    HA   LYS  11           HA       LYS  11  -5.397  15.621  -3.282
  168   1HB   LYS  11          1HB       LYS  11  -6.752  13.725  -2.697
  169   2HB   LYS  11          2HB       LYS  11  -5.427  12.928  -1.884
  170   1HG   LYS  11          1HG       LYS  11  -7.216  13.980  -0.365
  171   2HG   LYS  11          2HG       LYS  11  -5.543  14.181   0.021
  172   1HD   LYS  11          1HD       LYS  11  -6.798  16.239   0.504
  173   2HD   LYS  11          2HD       LYS  11  -5.458  16.479  -0.570
  174   1HE   LYS  11          1HE       LYS  11  -7.263  16.432  -2.564
  175   2HE   LYS  11          2HE       LYS  11  -8.481  16.572  -1.299
  176   1HZ   LYS  11          1HZ       LYS  11  -7.566  18.788  -0.723
  177   2HZ   LYS  11          2HZ       LYS  11  -7.337  18.745  -2.363
  178   3HZ   LYS  11          3HZ       LYS  11  -6.108  18.439  -1.415
  179    H    ALA  12           H        ALA  12  -3.048  13.342  -1.863
  180    HA   ALA  12           HA       ALA  12  -1.367  14.969  -0.510
  181   1HB   ALA  12          1HB       ALA  12  -0.584  12.667  -2.392
  182   2HB   ALA  12          2HB       ALA  12  -0.993  12.579  -0.667
  183   3HB   ALA  12          3HB       ALA  12   0.522  13.354  -1.190
  184    H    ALA  13           H        ALA  13  -0.282  14.397  -3.827
  185    HA   ALA  13           HA       ALA  13   1.295  16.784  -4.297
  186   1HB   ALA  13          1HB       ALA  13   0.939  16.077  -6.703
  187   2HB   ALA  13          2HB       ALA  13  -0.410  15.036  -6.207
  188   3HB   ALA  13          3HB       ALA  13   1.250  14.658  -5.678
  189    H    GLU  14           H        GLU  14  -2.049  16.976  -3.739
  190    HA   GLU  14           HA       GLU  14  -2.397  19.479  -5.565
  191   1HB   GLU  14          2HB       GLU  14  -4.202  17.877  -5.718
  192   2HB   GLU  14          1HB       GLU  14  -4.394  17.821  -3.976
  193   1HG   GLU  14          2HG       GLU  14  -4.999  20.501  -4.373
  194   2HG   GLU  14          1HG       GLU  14  -5.410  19.903  -5.963
  195    H    ALA  15           H        ALA  15  -3.044  18.589  -2.162
  196    HA   ALA  15           HA       ALA  15  -2.026  21.375  -1.239
  197   1HB   ALA  15          1HB       ALA  15  -3.738  19.214   0.122
  198   2HB   ALA  15          2HB       ALA  15  -4.357  20.733  -0.654
  199   3HB   ALA  15          3HB       ALA  15  -3.290  20.809   0.791
  200    H    GLY  16           H        GLY  16  -0.445  19.163  -1.876
  201   1HA   GLY  16          2HA       GLY  16   1.429  17.800  -1.494
  202   2HA   GLY  16          1HA       GLY  16   2.195  19.126  -0.771
  203    H    CYS  17           HN       CYS  17   0.095  16.885  -0.384
  204    HA   CYS  17           HA       CYS  17  -1.292  15.911   1.250
  205   1HB   CYS  17          1HB       CYS  17  -0.111  14.017   2.378
  206   2HB   CYS  17          2HB       CYS  17   0.640  14.270   0.809
  207   1HN   NH2  18          1HN       NH2  18  -1.090  18.198   4.210
  208   2HN   NH2  18          2HN       NH2  18  -1.105  18.452   2.394
  209    HA   PC3  20           HA       PC3  20  -3.995   2.188  -1.473
  210    HB   PC3  20           HB       PC3  20  -4.073   7.992   1.325
  211    HC   PC3  20           HC       PC3  20   2.126   8.668   0.102
  212    HD   PC3  20           HD       PC3  20   2.346   2.715  -2.266
  213   1H8   PC3  20          1H8       PC3  20  -6.288   7.461   0.985
  214   2H8   PC3  20          2H8       PC3  20  -6.423   6.090   2.120
  215   3H8   PC3  20          3H8       PC3  20  -7.295   6.064   0.574
  216   1H9   PC3  20          1H9       PC3  20  -2.918   0.507  -3.787
  217   2H9   PC3  20          2H9       PC3  20  -1.835  -0.655  -2.988
  218   3H9   PC3  20          3H9       PC3  20  -3.192   0.031  -2.088
  219   1H10  PC3  20          1H10      PC3  20   4.812   3.393  -1.322
  220   2H10  PC3  20          2H10      PC3  20   5.520   4.899  -1.934
  221   3H10  PC3  20          3H10      PC3  20   4.445   3.956  -2.976
  222   1H11  PC3  20          1H11      PC3  20   1.564  10.537   0.662
  223   2H11  PC3  20          2H11      PC3  20   1.087  10.383   2.372
  224   3H11  PC3  20          3H11      PC3  20   0.191  11.472   1.292
  225   1H12  PC3  20          1H12      PC3  20  -7.186   3.647  -0.141
  226   2H12  PC3  20          2H12      PC3  20  -6.074   2.414  -0.669
  227   1H22  PC3  20          1H22      PC3  20  -6.908   1.742   1.533
  228   2H22  PC3  20          2H22      PC3  20  -6.603   3.319   2.232
  229   1H14  PC3  20          1H14      PC3  20   1.399   0.063  -3.169
  230   2H14  PC3  20          2H14      PC3  20   0.042   0.184  -4.251
  231   1H15  PC3  20          1H15      PC3  20   1.713   1.004  -5.632
  232   2H15  PC3  20          2H15      PC3  20   2.617   1.753  -4.352
  233   1H16  PC3  20          1H16      PC3  20   5.470   6.557  -0.380
  234   2H16  PC3  20          2H16      PC3  20   4.927   7.784  -1.485
  235   1H17  PC3  20          1H17      PC3  20   3.944   7.865   1.434
  236   2H17  PC3  20          2H17      PC3  20   4.155   9.210   0.298
  237   1H18  PC3  20          1H18      PC3  20  -2.437   9.531   3.287
  238   2H18  PC3  20          2H18      PC3  20  -1.821  10.986   2.533
  239   2H19  PC3  20          2H19      PC3  20  -4.448   9.614   1.696
  240   1H19  PC3  20          1H19      PC3  20  -4.317  10.959   2.814
  Start of MODEL    9
    1   1H    ACE   0          1H        ACE   0  -6.048  -7.182   0.516
    2   2H    ACE   0          2H        ACE   0  -6.463  -5.943  -0.695
    3   3H    ACE   0          3H        ACE   0  -4.778  -6.091  -0.096
    4    H    CYS   1           H        CYS   1  -6.141  -3.402   2.147
    5    HA   CYS   1           HA       CYS   1  -5.514  -3.691  -0.929
    6   1HB   CYS   1          2HB       CYS   1  -6.058  -1.281   0.952
    7   2HB   CYS   1          1HB       CYS   1  -5.274  -1.072  -0.595
    8    H    GLY   2           H        GLY   2  -3.367  -3.878   1.901
    9   1HA   GLY   2          2HA       GLY   2  -0.939  -3.930   0.493
   10   2HA   GLY   2          1HA       GLY   2  -1.290  -2.218   0.541
   11    H    ALA   3           H        ALA   3  -0.422  -4.976   2.685
   12    HA   ALA   3           HA       ALA   3   0.006  -3.214   5.030
   13   1HB   ALA   3          1HB       ALA   3   1.183  -5.960   4.324
   14   2HB   ALA   3          2HB       ALA   3  -0.364  -5.648   5.195
   15   3HB   ALA   3          3HB       ALA   3   1.192  -5.165   5.927
   16    H    GLU   4           H        GLU   4   2.305  -4.229   2.393
   17    HA   GLU   4           HA       GLU   4   4.557  -2.613   3.300
   18   1HB   GLU   4          1HB       GLU   4   3.676  -3.431   0.563
   19   2HB   GLU   4          2HB       GLU   4   5.148  -2.512   0.954
   20   1HG   GLU   4          1HG       GLU   4   5.761  -4.493   2.626
   21   2HG   GLU   4          2HG       GLU   4   4.554  -5.436   1.757
   22    H    ALA   5           H        ALA   5   1.769  -1.737   1.378
   23    HA   ALA   5           HA       ALA   5   2.209   1.252   0.943
   24   1HB   ALA   5          1HB       ALA   5  -0.433  -0.303   1.396
   25   2HB   ALA   5          2HB       ALA   5  -0.271   1.293   0.724
   26   3HB   ALA   5          3HB       ALA   5   0.359  -0.124  -0.187
   27    H    ALA   6           H        ALA   6   0.437  -0.569   3.627
   28    HA   ALA   6           HA       ALA   6  -0.021   1.704   5.436
   29   1HB   ALA   6          1HB       ALA   6  -0.194  -0.099   7.084
   30   2HB   ALA   6          2HB       ALA   6   0.632  -1.242   6.017
   31   3HB   ALA   6          3HB       ALA   6  -0.976  -0.611   5.546
   32    H    LYS   7           H        LYS   7   2.830  -0.637   5.302
   33    HA   LYS   7           HA       LYS   7   4.477   0.651   7.353
   34   1HB   LYS   7          1HB       LYS   7   4.604  -1.668   5.925
   35   2HB   LYS   7          2HB       LYS   7   5.585  -0.762   4.823
   36   1HG   LYS   7          2HG       LYS   7   6.136  -1.184   7.848
   37   2HG   LYS   7          1HG       LYS   7   6.677  -2.261   6.568
   38   1HD   LYS   7          1HD       LYS   7   7.912  -0.236   5.496
   39   2HD   LYS   7          2HD       LYS   7   7.614   0.664   6.969
   40   1HE   LYS   7          2HE       LYS   7   9.131  -2.062   6.745
   41   2HE   LYS   7          1HE       LYS   7   9.920  -0.496   6.809
   42   1HZ   LYS   7          1HZ       LYS   7   9.793  -1.501   9.106
   43   2HZ   LYS   7          2HZ       LYS   7   8.159  -1.590   9.020
   44   3HZ   LYS   7          3HZ       LYS   7   8.882  -0.128   9.086
   45    H    ALA   8           H        ALA   8   4.488   1.334   3.813
   46    HA   ALA   8           HA       ALA   8   6.126   3.723   3.755
   47   1HB   ALA   8          1HB       ALA   8   4.943   4.307   1.779
   48   2HB   ALA   8          2HB       ALA   8   3.659   3.115   2.127
   49   3HB   ALA   8          3HB       ALA   8   5.333   2.547   1.805
   50    H    HIS   9           H        HIS   9   2.527   3.426   4.318
   51    HA   HIS   9           HA       HIS   9   1.964   6.297   4.849
   52   1HB   HIS   9          2HB       HIS   9   0.596   3.730   5.763
   53   2HB   HIS   9          1HB       HIS   9  -0.123   5.314   5.866
   54    HD1  HIS   9           HD1      HIS   9  -1.553   2.844   4.371
   55    HD2  HIS   9           HD2      HIS   9   0.772   5.922   2.484
   56    HE1  HIS   9           HE1      HIS   9  -2.066   2.832   1.836
   57    H    ALA  10           H        ALA  10   2.211   3.965   7.788
   58    HA   ALA  10           HA       ALA  10   3.066   5.684   9.586
   59   1HB   ALA  10          1HB       ALA  10   4.428   2.986   8.813
   60   2HB   ALA  10          2HB       ALA  10   4.462   3.712  10.432
   61   3HB   ALA  10          3HB       ALA  10   2.922   3.148   9.745
   62    H    LYS  11           H        LYS  11   5.405   4.635   7.136
   63    HA   LYS  11           HA       LYS  11   7.806   6.063   8.254
   64   1HB   LYS  11          2HB       LYS  11   8.001   4.129   6.748
   65   2HB   LYS  11          1HB       LYS  11   7.122   4.931   5.471
   66   1HG   LYS  11          1HG       LYS  11   9.675   6.300   6.426
   67   2HG   LYS  11          2HG       LYS  11   9.909   4.771   5.620
   68   1HD   LYS  11          1HD       LYS  11   8.248   7.071   4.364
   69   2HD   LYS  11          2HD       LYS  11   9.987   6.972   4.211
   70   1HE   LYS  11          2HE       LYS  11   9.774   4.689   3.052
   71   2HE   LYS  11          1HE       LYS  11   8.008   4.792   3.208
   72   1HZ   LYS  11          1HZ       LYS  11   9.306   7.165   1.900
   73   2HZ   LYS  11          2HZ       LYS  11   9.006   5.807   0.978
   74   3HZ   LYS  11          3HZ       LYS  11   7.853   6.595   1.711
   75    H    ALA  12           H        ALA  12   5.535   6.947   5.726
   76    HA   ALA  12           HA       ALA  12   6.462   9.746   5.398
   77   1HB   ALA  12          1HB       ALA  12   4.484   9.927   3.949
   78   2HB   ALA  12          2HB       ALA  12   3.826   8.379   4.562
   79   3HB   ALA  12          3HB       ALA  12   5.336   8.425   3.604
   80    H    ALA  13           H        ALA  13   3.160   9.008   6.671
   81    HA   ALA  13           HA       ALA  13   2.531  10.991   8.421
   82   1HB   ALA  13          1HB       ALA  13   1.331   8.825   8.146
   83   2HB   ALA  13          2HB       ALA  13   2.518   8.037   9.223
   84   3HB   ALA  13          3HB       ALA  13   1.433   9.302   9.861
   85    H    GLU  14           H        GLU  14   5.161   9.137   9.189
   86    HA   GLU  14           HA       GLU  14   5.832  10.490  11.879
   87   1HB   GLU  14          1HB       GLU  14   6.320   7.999  11.458
   88   2HB   GLU  14          2HB       GLU  14   7.512   8.474  10.273
   89   1HG   GLU  14          1HG       GLU  14   8.873   8.130  12.162
   90   2HG   GLU  14          2HG       GLU  14   8.618   9.859  12.343
   91    H    ALA  15           H        ALA  15   7.750  10.167   8.797
   92    HA   ALA  15           HA       ALA  15   8.834  13.016   9.203
   93   1HB   ALA  15          1HB       ALA  15  10.504  12.394   7.461
   94   2HB   ALA  15          2HB       ALA  15   9.688  10.829   7.202
   95   3HB   ALA  15          3HB       ALA  15  10.455  11.196   8.770
   96    H    GLY  16           H        GLY  16   7.100  11.406   6.647
   97   1HA   GLY  16          1HA       GLY  16   6.545  13.881   4.942
   98   2HA   GLY  16          2HA       GLY  16   6.256  12.180   4.496
   99    H    CYS  17           H        CYS  17   4.218  12.017   4.176
  100    HA   CYS  17           HA       CYS  17   2.499  12.007   6.623
  101   1HB   CYS  17          2HB       CYS  17   0.624  13.345   5.524
  102   2HB   CYS  17          1HB       CYS  17   2.074  14.334   5.302
  103   1HN   NH2  18          1HN       NH2  18   2.827  11.467   3.180
  104   2HN   NH2  18          2HN       NH2  18   1.958   9.918   3.100
  105   1H    ACE   0          1H        ACE   0  -9.938   1.330  -4.860
  106   2H    ACE   0          2H        ACE   0 -11.352   0.563  -4.101
  107   3H    ACE   0          3H        ACE   0  -9.822   0.658  -3.201
  108    H    CYS   1           H        CYS   1  -8.556  -2.166  -5.372
  109    HA   CYS   1           HA       CYS   1  -7.613   0.143  -3.498
  110   1HB   CYS   1          2HB       CYS   1  -6.057  -2.230  -4.745
  111   2HB   CYS   1          1HB       CYS   1  -5.540  -1.192  -3.432
  112    H    GLY   2           H        GLY   2  -7.834  -0.014  -7.000
  113   1HA   GLY   2          1HA       GLY   2  -5.142   1.297  -7.480
  114   2HA   GLY   2          2HA       GLY   2  -6.249   0.783  -8.718
  115    H    ALA   3           H        ALA   3  -8.500   2.321  -8.500
  116    HA   ALA   3           HA       ALA   3  -7.606   5.115  -8.994
  117   1HB   ALA   3          1HB       ALA   3 -10.018   5.518  -9.327
  118   2HB   ALA   3          2HB       ALA   3 -10.416   3.913  -8.649
  119   3HB   ALA   3          3HB       ALA   3  -9.495   4.047 -10.190
  120    H    GLU   4           H        GLU   4  -9.179   3.644  -6.132
  121    HA   GLU   4           HA       GLU   4  -9.317   6.079  -4.507
  122   1HB   GLU   4          1HB       GLU   4 -10.499   3.998  -3.927
  123   2HB   GLU   4          2HB       GLU   4  -9.007   3.077  -3.842
  124   1HG   GLU   4          2HG       GLU   4 -10.392   3.961  -1.648
  125   2HG   GLU   4          1HG       GLU   4  -8.710   3.503  -1.631
  126    H    ALA   5           H        ALA   5  -6.696   3.844  -4.858
  127    HA   ALA   5           HA       ALA   5  -4.522   5.334  -3.301
  128   1HB   ALA   5          1HB       ALA   5  -2.994   4.172  -5.051
  129   2HB   ALA   5          2HB       ALA   5  -4.417   3.601  -5.886
  130   3HB   ALA   5          3HB       ALA   5  -4.103   3.002  -4.238
  131    H    ALA   6           H        ALA   6  -5.548   5.452  -6.841
  132    HA   ALA   6           HA       ALA   6  -3.531   7.271  -7.511
  133   1HB   ALA   6          1HB       ALA   6  -6.339   6.956  -8.697
  134   2HB   ALA   6          2HB       ALA   6  -4.951   7.728  -9.520
  135   3HB   ALA   6          3HB       ALA   6  -4.881   5.974  -9.093
  136    H    LYS   7           H        LYS   7  -6.977   7.903  -6.750
  137    HA   LYS   7           HA       LYS   7  -7.094  10.818  -6.674
  138   1HB   LYS   7          2HB       LYS   7  -9.131   9.340  -6.655
  139   2HB   LYS   7          1HB       LYS   7  -8.725   8.728  -5.084
  140   1HG   LYS   7          2HG       LYS   7 -10.590  10.480  -5.173
  141   2HG   LYS   7          1HG       LYS   7  -9.403  10.682  -3.929
  142   1HD   LYS   7          1HD       LYS   7  -8.810  12.231  -6.491
  143   2HD   LYS   7          2HD       LYS   7 -10.311  12.669  -5.742
  144   1HE   LYS   7          1HE       LYS   7  -9.385  13.606  -3.809
  145   2HE   LYS   7          2HE       LYS   7  -7.985  12.567  -3.775
  146   1HZ   LYS   7          1HZ       LYS   7  -8.184  14.597  -6.050
  147   2HZ   LYS   7          2HZ       LYS   7  -7.633  15.118  -4.669
  148   3HZ   LYS   7          3HZ       LYS   7  -6.851  13.936  -5.414
  149    H    ALA   8           H        ALA   8  -6.654   8.665  -3.760
  150    HA   ALA   8           HA       ALA   8  -5.846  10.541  -1.750
  151   1HB   ALA   8          1HB       ALA   8  -4.421   8.735  -0.993
  152   2HB   ALA   8          2HB       ALA   8  -4.628   7.843  -2.512
  153   3HB   ALA   8          3HB       ALA   8  -6.051   8.138  -1.458
  154    H    HIS   9           H        HIS   9  -3.826   9.289  -4.467
  155    HA   HIS   9           HA       HIS   9  -1.208  10.388  -3.369
  156   1HB   HIS   9          1HB       HIS   9  -2.036   8.754  -5.805
  157   2HB   HIS   9          2HB       HIS   9  -0.385   9.232  -5.466
  158    HD1  HIS   9           HD1      HIS   9  -0.950   6.207  -5.652
  159    HD2  HIS   9           HD2      HIS   9  -1.501   8.444  -1.998
  160    HE1  HIS   9           HE1      HIS   9  -1.059   4.560  -3.645
  161    H    ALA  10           H        ALA  10  -3.093  11.166  -6.432
  162    HA   ALA  10           HA       ALA  10  -2.291  13.780  -6.800
  163   1HB   ALA  10          1HB       ALA  10  -4.668  14.092  -7.677
  164   2HB   ALA  10          2HB       ALA  10  -3.985  12.523  -8.178
  165   3HB   ALA  10          3HB       ALA  10  -5.170  12.599  -6.855
  166    H    LYS  11           H        LYS  11  -4.685  12.892  -4.312
  167    HA   LYS  11           HA       LYS  11  -5.481  15.541  -3.200
  168   1HB   LYS  11          2HB       LYS  11  -6.754  13.795  -2.391
  169   2HB   LYS  11          1HB       LYS  11  -5.386  12.734  -2.133
  170   1HG   LYS  11          2HG       LYS  11  -6.397  13.250   0.002
  171   2HG   LYS  11          1HG       LYS  11  -4.751  13.757  -0.091
  172   1HD   LYS  11          1HD       LYS  11  -6.352  16.092  -0.862
  173   2HD   LYS  11          2HD       LYS  11  -7.184  15.358   0.489
  174   1HE   LYS  11          1HE       LYS  11  -4.191  16.205   0.442
  175   2HE   LYS  11          2HE       LYS  11  -5.487  17.157   1.149
  176   1HZ   LYS  11          1HZ       LYS  11  -4.233  15.661   2.842
  177   2HZ   LYS  11          2HZ       LYS  11  -4.680  14.359   2.079
  178   3HZ   LYS  11          3HZ       LYS  11  -5.840  15.205   2.802
  179    H    ALA  12           H        ALA  12  -2.933  13.472  -1.962
  180    HA   ALA  12           HA       ALA  12  -1.415  15.432  -0.516
  181   1HB   ALA  12          1HB       ALA  12   0.510  13.805  -0.815
  182   2HB   ALA  12          2HB       ALA  12  -1.010  13.034  -0.313
  183   3HB   ALA  12          3HB       ALA  12  -0.456  12.914  -2.012
  184    H    ALA  13           H        ALA  13  -0.207  14.454  -3.754
  185    HA   ALA  13           HA       ALA  13   1.340  16.837  -4.445
  186   1HB   ALA  13          1HB       ALA  13   1.463  14.525  -5.500
  187   2HB   ALA  13          2HB       ALA  13  -0.183  14.739  -6.150
  188   3HB   ALA  13          3HB       ALA  13   1.140  15.761  -6.736
  189    H    GLU  14           H        GLU  14  -1.869  17.011  -3.967
  190    HA   GLU  14           HA       GLU  14  -2.563  18.956  -6.319
  191   1HB   GLU  14          2HB       GLU  14  -3.910  16.957  -6.228
  192   2HB   GLU  14          1HB       GLU  14  -4.245  17.157  -4.507
  193   1HG   GLU  14          2HG       GLU  14  -5.808  19.095  -5.088
  194   2HG   GLU  14          1HG       GLU  14  -5.536  18.741  -6.797
  195    H    ALA  15           H        ALA  15  -3.368  18.574  -2.811
  196    HA   ALA  15           HA       ALA  15  -2.626  21.545  -2.340
  197   1HB   ALA  15          1HB       ALA  15  -4.841  20.666  -1.575
  198   2HB   ALA  15          2HB       ALA  15  -3.999  19.375  -0.635
  199   3HB   ALA  15          3HB       ALA  15  -3.773  21.093  -0.190
  200    H    GLY  16           H        GLY  16  -0.828  19.406  -2.703
  201   1HA   GLY  16          1HA       GLY  16   1.226  18.396  -2.286
  202   2HA   GLY  16          2HA       GLY  16   1.865  19.920  -1.894
  203    H    CYS  17           HN       CYS  17   0.194  17.518  -0.908
  204    HA   CYS  17           HA       CYS  17  -0.893  16.702   1.004
  205   1HB   CYS  17          2HB       CYS  17   1.361  15.379   0.602
  206   2HB   CYS  17          1HB       CYS  17   1.978  16.171   2.060
  207   1HN   NH2  18          1HN       NH2  18  -1.045  19.372   1.665
  208   2HN   NH2  18          2HN       NH2  18  -0.809  19.499   3.473
  209    HA   PC3  20           HA       PC3  20  -1.065   9.637   1.382
  210    HB   PC3  20           HB       PC3  20  -5.461   5.045   0.395
  211    HC   PC3  20           HC       PC3  20  -0.950   1.400  -2.335
  212    HD   PC3  20           HD       PC3  20   3.524   5.687  -0.534
  213   1H8   PC3  20          1H8       PC3  20  -6.467   6.497   1.827
  214   2H8   PC3  20          2H8       PC3  20  -6.669   7.936   0.818
  215   3H8   PC3  20          3H8       PC3  20  -6.256   8.103   2.541
  216   1H9   PC3  20          1H9       PC3  20   2.569  10.737   1.307
  217   2H9   PC3  20          2H9       PC3  20   0.922  10.669   1.982
  218   3H9   PC3  20          3H9       PC3  20   1.178  11.108   0.286
  219   1H10  PC3  20          1H10      PC3  20   4.374   3.495  -2.877
  220   2H10  PC3  20          2H10      PC3  20   4.695   3.879  -1.166
  221   3H10  PC3  20          3H10      PC3  20   4.452   2.197  -1.670
  222   1H11  PC3  20          1H11      PC3  20  -3.277  -0.085  -1.379
  223   2H11  PC3  20          2H11      PC3  20  -2.926   0.589  -2.998
  224   3H11  PC3  20          3H11      PC3  20  -4.602   0.519  -2.409
  225   1H12  PC3  20          1H12      PC3  20  -4.063   9.800   3.224
  226   2H12  PC3  20          2H12      PC3  20  -4.949  10.173   1.781
  227   1H22  PC3  20          1H22      PC3  20  -2.686  11.160   0.814
  228   2H22  PC3  20          2H22      PC3  20  -2.118  11.095   2.502
  229   1H14  PC3  20          1H14      PC3  20   3.891   8.967   1.754
  230   2H14  PC3  20          2H14      PC3  20   3.954   7.240   1.692
  231   1H15  PC3  20          1H15      PC3  20   4.972   7.690  -0.820
  232   2H15  PC3  20          2H15      PC3  20   5.292   9.300  -0.159
  233   1H16  PC3  20          1H16      PC3  20   2.943   1.171  -3.271
  234   2H16  PC3  20          2H16      PC3  20   1.677   0.278  -2.475
  235   1H17  PC3  20          1H17      PC3  20   1.588   0.328  -5.034
  236   2H17  PC3  20          2H17      PC3  20   0.085   0.796  -4.288
  237   1H18  PC3  20          1H18      PC3  20  -5.901   1.377  -0.391
  238   2H18  PC3  20          2H18      PC3  20  -6.603   2.892  -0.962
  239   2H19  PC3  20          2H19      PC3  20  -6.365   3.958   1.186
  240   1H19  PC3  20          1H19      PC3  20  -6.915   2.346   1.570
  Start of MODEL   10
    1   1H    ACE   0          1H        ACE   0  -5.468  -8.335   2.407
    2   2H    ACE   0          2H        ACE   0  -6.949  -7.516   1.858
    3   3H    ACE   0          3H        ACE   0  -5.851  -6.713   3.032
    4    H    CYS   1           H        CYS   1  -6.303  -5.191   1.169
    5    HA   CYS   1           HA       CYS   1  -4.390  -5.511  -1.313
    6   1HB   CYS   1          2HB       CYS   1  -6.741  -4.750  -1.676
    7   2HB   CYS   1          1HB       CYS   1  -6.528  -3.372  -0.578
    8    H    GLY   2           H        GLY   2  -4.010  -3.900   1.844
    9   1HA   GLY   2          2HA       GLY   2  -1.590  -2.412   0.698
   10   2HA   GLY   2          1HA       GLY   2  -2.911  -1.494   1.384
   11    H    ALA   3           H        ALA   3  -0.992  -4.355   2.557
   12    HA   ALA   3           HA       ALA   3  -0.460  -2.922   5.169
   13   1HB   ALA   3          1HB       ALA   3   0.633  -5.064   5.750
   14   2HB   ALA   3          2HB       ALA   3  -0.998  -5.340   5.076
   15   3HB   ALA   3          3HB       ALA   3   0.456  -5.651   4.068
   16    H    GLU   4           H        GLU   4   1.760  -4.107   2.531
   17    HA   GLU   4           HA       GLU   4   4.066  -2.515   3.289
   18   1HB   GLU   4          1HB       GLU   4   3.877  -4.307   1.630
   19   2HB   GLU   4          2HB       GLU   4   3.156  -3.109   0.513
   20   1HG   GLU   4          2HG       GLU   4   5.554  -3.372  -0.060
   21   2HG   GLU   4          1HG       GLU   4   5.386  -1.788   0.670
   22    H    ALA   5           H        ALA   5   1.246  -1.604   1.486
   23    HA   ALA   5           HA       ALA   5   1.768   1.362   0.914
   24   1HB   ALA   5          1HB       ALA   5  -0.132  -0.051  -0.141
   25   2HB   ALA   5          2HB       ALA   5  -0.883  -0.163   1.472
   26   3HB   ALA   5          3HB       ALA   5  -0.742   1.406   0.712
   27    H    ALA   6           H        ALA   6  -0.058  -0.312   3.684
   28    HA   ALA   6           HA       ALA   6  -0.389   1.998   5.424
   29   1HB   ALA   6          1HB       ALA   6  -1.373  -0.264   5.694
   30   2HB   ALA   6          2HB       ALA   6  -0.483   0.255   7.166
   31   3HB   ALA   6          3HB       ALA   6   0.241  -0.936   6.080
   32    H    LYS   7           H        LYS   7   2.461  -0.370   5.288
   33    HA   LYS   7           HA       LYS   7   4.184   0.950   7.292
   34   1HB   LYS   7          2HB       LYS   7   4.336  -1.370   6.232
   35   2HB   LYS   7          1HB       LYS   7   4.661  -0.632   4.679
   36   1HG   LYS   7          2HG       LYS   7   6.915   0.236   5.712
   37   2HG   LYS   7          1HG       LYS   7   6.572  -0.840   7.081
   38   1HD   LYS   7          2HD       LYS   7   6.170  -2.758   5.326
   39   2HD   LYS   7          1HD       LYS   7   6.619  -1.606   4.081
   40   1HE   LYS   7          1HE       LYS   7   8.963  -1.425   5.172
   41   2HE   LYS   7          2HE       LYS   7   8.494  -2.738   6.279
   42   1HZ   LYS   7          1HZ       LYS   7   7.836  -4.046   4.116
   43   2HZ   LYS   7          2HZ       LYS   7   8.298  -2.893   3.238
   44   3HZ   LYS   7          3HZ       LYS   7   9.476  -3.706   4.074
   45    H    ALA   8           H        ALA   8   4.164   1.554   3.722
   46    HA   ALA   8           HA       ALA   8   5.758   3.969   3.584
   47   1HB   ALA   8          1HB       ALA   8   4.571   4.440   1.598
   48   2HB   ALA   8          2HB       ALA   8   4.987   2.699   1.705
   49   3HB   ALA   8          3HB       ALA   8   3.299   3.246   1.993
   50    H    HIS   9           H        HIS   9   2.169   3.663   4.208
   51    HA   HIS   9           HA       HIS   9   1.613   6.565   4.658
   52   1HB   HIS   9          2HB       HIS   9   0.222   4.023   5.605
   53   2HB   HIS   9          1HB       HIS   9  -0.505   5.606   5.650
   54    HD1  HIS   9           HD1      HIS   9  -1.945   3.122   4.191
   55    HD2  HIS   9           HD2      HIS   9   0.496   6.085   2.263
   56    HE1  HIS   9           HE1      HIS   9  -2.401   3.047   1.648
   57    H    ALA  10           H        ALA  10   1.968   4.308   7.637
   58    HA   ALA  10           HA       ALA  10   2.778   6.117   9.347
   59   1HB   ALA  10          1HB       ALA  10   4.209   3.427   8.644
   60   2HB   ALA  10          2HB       ALA  10   2.708   3.559   9.581
   61   3HB   ALA  10          3HB       ALA  10   4.239   4.187  10.241
   62    H    LYS  11           H        LYS  11   5.091   5.043   6.879
   63    HA   LYS  11           HA       LYS  11   7.432   6.627   7.815
   64   1HB   LYS  11          1HB       LYS  11   7.699   4.737   6.200
   65   2HB   LYS  11          2HB       LYS  11   6.791   5.640   5.002
   66   1HG   LYS  11          1HG       LYS  11   8.983   5.888   4.296
   67   2HG   LYS  11          2HG       LYS  11   8.602   7.438   4.941
   68   1HD   LYS  11          2HD       LYS  11  10.327   5.238   6.269
   69   2HD   LYS  11          1HD       LYS  11  10.933   6.651   5.454
   70   1HE   LYS  11          2HE       LYS  11   9.545   6.573   8.218
   71   2HE   LYS  11          1HE       LYS  11  11.211   6.876   7.909
   72   1HZ   LYS  11          1HZ       LYS  11  10.525   9.033   6.726
   73   2HZ   LYS  11          2HZ       LYS  11   8.951   8.732   7.149
   74   3HZ   LYS  11          3HZ       LYS  11  10.073   8.950   8.317
   75    H    ALA  12           H        ALA  12   5.205   7.487   5.126
   76    HA   ALA  12           HA       ALA  12   5.694  10.185   4.982
   77   1HB   ALA  12          1HB       ALA  12   3.187  10.379   4.257
   78   2HB   ALA  12          2HB       ALA  12   4.109   9.096   3.479
   79   3HB   ALA  12          3HB       ALA  12   2.975   8.695   4.791
   80    H    ALA  13           H        ALA  13   2.858   9.256   7.015
   81    HA   ALA  13           HA       ALA  13   2.567  11.540   8.711
   82   1HB   ALA  13          1HB       ALA  13   1.460   9.824  10.211
   83   2HB   ALA  13          2HB       ALA  13   1.037   9.522   8.510
   84   3HB   ALA  13          3HB       ALA  13   2.262   8.515   9.320
   85    H    GLU  14           H        GLU  14   5.322   9.657   8.696
   86    HA   GLU  14           HA       GLU  14   6.149  10.370  11.621
   87   1HB   GLU  14          1HB       GLU  14   6.624   8.096  11.045
   88   2HB   GLU  14          2HB       GLU  14   7.451   8.526   9.572
   89   1HG   GLU  14          2HG       GLU  14   8.790   9.829  11.946
   90   2HG   GLU  14          1HG       GLU  14   8.630   8.102  12.186
   91    H    ALA  15           H        ALA  15   7.573  10.691   8.348
   92    HA   ALA  15           HA       ALA  15   8.727  13.475   9.081
   93   1HB   ALA  15          1HB       ALA  15   9.898  13.149   6.933
   94   2HB   ALA  15          2HB       ALA  15  10.180  11.752   8.028
   95   3HB   ALA  15          3HB       ALA  15   9.023  11.622   6.640
   96    H    GLY  16           H        GLY  16   6.071  12.883   8.606
   97   1HA   GLY  16          2HA       GLY  16   3.956  13.441   7.864
   98   2HA   GLY  16          1HA       GLY  16   4.327  15.095   8.102
   99    H    CYS  17           H        CYS  17   4.709  12.668   6.271
  100    HA   CYS  17           HA       CYS  17   4.999  11.860   4.111
  101   1HB   CYS  17          2HB       CYS  17   3.564  12.678   2.267
  102   2HB   CYS  17          1HB       CYS  17   2.622  12.651   3.760
  103   1HN   NH2  18          1HN       NH2  18   6.382  14.567   5.112
  104   2HN   NH2  18          2HN       NH2  18   7.506  14.904   3.778
  105   1H    ACE   0          1H        ACE   0 -11.671   1.867  -4.983
  106   2H    ACE   0          2H        ACE   0 -10.670   1.930  -3.510
  107   3H    ACE   0          3H        ACE   0  -9.926   2.212  -5.114
  108    H    CYS   1           H        CYS   1  -9.289  -1.456  -4.517
  109    HA   CYS   1           HA       CYS   1  -8.389   1.165  -3.121
  110   1HB   CYS   1          1HB       CYS   1  -6.505  -0.234  -2.356
  111   2HB   CYS   1          2HB       CYS   1  -8.050  -0.977  -2.001
  112    H    GLY   2           H        GLY   2  -7.687  -0.183  -6.321
  113   1HA   GLY   2          1HA       GLY   2  -5.180   1.341  -6.809
  114   2HA   GLY   2          2HA       GLY   2  -6.200   0.690  -8.067
  115    H    ALA   3           H        ALA   3  -8.586   2.286  -7.588
  116    HA   ALA   3           HA       ALA   3  -7.722   4.984  -8.607
  117   1HB   ALA   3          1HB       ALA   3 -10.487   3.847  -7.846
  118   2HB   ALA   3          2HB       ALA   3 -10.160   5.368  -8.731
  119   3HB   ALA   3          3HB       ALA   3  -9.722   3.808  -9.472
  120    H    GLU   4           H        GLU   4  -9.199   3.938  -5.390
  121    HA   GLU   4           HA       GLU   4  -8.876   6.571  -4.196
  122   1HB   GLU   4          2HB       GLU   4 -10.124   4.785  -3.007
  123   2HB   GLU   4          1HB       GLU   4  -8.645   3.859  -2.775
  124   1HG   GLU   4          1HG       GLU   4  -9.355   5.110  -0.674
  125   2HG   GLU   4          2HG       GLU   4  -7.738   5.545  -1.176
  126    H    ALA   5           H        ALA   5  -6.530   4.092  -4.595
  127    HA   ALA   5           HA       ALA   5  -4.067   5.481  -3.406
  128   1HB   ALA   5          1HB       ALA   5  -3.978   3.065  -4.276
  129   2HB   ALA   5          2HB       ALA   5  -2.866   4.120  -5.239
  130   3HB   ALA   5          3HB       ALA   5  -4.410   3.647  -5.888
  131    H    ALA   6           H        ALA   6  -5.396   5.449  -6.841
  132    HA   ALA   6           HA       ALA   6  -3.382   7.167  -7.735
  133   1HB   ALA   6          1HB       ALA   6  -6.283   6.779  -8.718
  134   2HB   ALA   6          2HB       ALA   6  -4.970   7.462  -9.711
  135   3HB   ALA   6          3HB       ALA   6  -4.864   5.761  -9.132
  136    H    LYS   7           H        LYS   7  -6.762   8.025  -6.984
  137    HA   LYS   7           HA       LYS   7  -6.836  10.959  -7.120
  138   1HB   LYS   7          1HB       LYS   7  -8.854   9.341  -7.014
  139   2HB   LYS   7          2HB       LYS   7  -8.258   8.684  -5.524
  140   1HG   LYS   7          2HG       LYS   7  -8.720  11.334  -4.711
  141   2HG   LYS   7          1HG       LYS   7  -9.969  11.134  -5.927
  142   1HD   LYS   7          1HD       LYS   7 -10.832   9.076  -4.761
  143   2HD   LYS   7          2HD       LYS   7  -9.420   9.028  -3.707
  144   1HE   LYS   7          2HE       LYS   7 -10.051  11.193  -2.621
  145   2HE   LYS   7          1HE       LYS   7 -11.538  11.285  -3.596
  146   1HZ   LYS   7          1HZ       LYS   7 -11.752  10.021  -1.281
  147   2HZ   LYS   7          2HZ       LYS   7 -10.821   8.847  -1.897
  148   3HZ   LYS   7          3HZ       LYS   7 -12.248   9.093  -2.566
  149    H    ALA   8           H        ALA   8  -6.409   8.945  -4.094
  150    HA   ALA   8           HA       ALA   8  -5.653  11.033  -2.231
  151   1HB   ALA   8          1HB       ALA   8  -6.010   8.713  -1.644
  152   2HB   ALA   8          2HB       ALA   8  -4.385   9.275  -1.162
  153   3HB   ALA   8          3HB       ALA   8  -4.558   8.209  -2.587
  154    H    HIS   9           H        HIS   9  -3.677   9.469  -4.848
  155    HA   HIS   9           HA       HIS   9  -1.026  10.400  -3.670
  156   1HB   HIS   9          1HB       HIS   9  -1.890   8.800  -6.114
  157   2HB   HIS   9          2HB       HIS   9  -0.222   9.222  -5.789
  158    HD1  HIS   9           HD1      HIS   9  -0.643   6.255  -5.905
  159    HD2  HIS   9           HD2      HIS   9  -1.517   8.500  -2.312
  160    HE1  HIS   9           HE1      HIS   9  -0.955   4.608  -3.929
  161    H    ALA  10           H        ALA  10  -2.753  11.265  -6.795
  162    HA   ALA  10           HA       ALA  10  -1.685  13.821  -7.239
  163   1HB   ALA  10          1HB       ALA  10  -4.642  12.754  -7.301
  164   2HB   ALA  10          2HB       ALA  10  -4.073  14.128  -8.244
  165   3HB   ALA  10          3HB       ALA  10  -3.458  12.492  -8.592
  166    H    LYS  11           H        LYS  11  -4.227  13.130  -4.854
  167    HA   LYS  11           HA       LYS  11  -4.847  15.998  -4.147
  168   1HB   LYS  11          1HB       LYS  11  -6.477  14.107  -4.040
  169   2HB   LYS  11          2HB       LYS  11  -5.493  13.292  -2.843
  170   1HG   LYS  11          2HG       LYS  11  -6.151  16.029  -1.888
  171   2HG   LYS  11          1HG       LYS  11  -7.622  15.283  -2.466
  172   1HD   LYS  11          1HD       LYS  11  -7.200  13.242  -0.976
  173   2HD   LYS  11          2HD       LYS  11  -5.638  13.920  -0.516
  174   1HE   LYS  11          2HE       LYS  11  -6.893  15.993   0.403
  175   2HE   LYS  11          1HE       LYS  11  -8.422  15.129   0.172
  176   1HZ   LYS  11          1HZ       LYS  11  -7.241  14.749   2.517
  177   2HZ   LYS  11          2HZ       LYS  11  -6.059  13.979   1.714
  178   3HZ   LYS  11          3HZ       LYS  11  -7.427  13.298   1.726
  179    H    ALA  12           H        ALA  12  -3.011  13.437  -2.477
  180    HA   ALA  12           HA       ALA  12  -1.845  15.154  -0.421
  181   1HB   ALA  12          1HB       ALA  12  -0.203  13.288  -0.121
  182   2HB   ALA  12          2HB       ALA  12  -0.764  12.528  -1.634
  183   3HB   ALA  12          3HB       ALA  12  -1.871  12.690  -0.235
  184    H    ALA  13           H        ALA  13  -0.030  13.971  -3.220
  185    HA   ALA  13           HA       ALA  13   2.113  15.819  -3.596
  186   1HB   ALA  13          1HB       ALA  13   1.818  15.344  -6.051
  187   2HB   ALA  13          2HB       ALA  13   0.153  14.796  -5.744
  188   3HB   ALA  13          3HB       ALA  13   1.525  13.877  -5.079
  189    H    GLU  14           H        GLU  14  -1.101  16.696  -4.087
  190    HA   GLU  14           HA       GLU  14  -0.665  19.583  -5.035
  191   1HB   GLU  14          1HB       GLU  14  -2.573  18.326  -5.980
  192   2HB   GLU  14          2HB       GLU  14  -3.118  17.847  -4.394
  193   1HG   GLU  14          2HG       GLU  14  -3.517  20.524  -4.027
  194   2HG   GLU  14          1HG       GLU  14  -3.538  20.533  -5.781
  195    H    ALA  15           H        ALA  15  -2.786  18.558  -2.342
  196    HA   ALA  15           HA       ALA  15  -1.775  20.815  -0.599
  197   1HB   ALA  15          1HB       ALA  15  -3.763  20.230   0.802
  198   2HB   ALA  15          2HB       ALA  15  -4.026  18.746  -0.151
  199   3HB   ALA  15          3HB       ALA  15  -4.213  20.342  -0.916
  200    H    GLY  16           H        GLY  16  -1.506  17.384  -0.396
  201   1HA   GLY  16          1HA       GLY  16  -0.131  17.134   2.317
  202   2HA   GLY  16          2HA       GLY  16  -0.594  15.847   1.196
  203    H    CYS  17           HN       CYS  17   1.347  14.887   1.004
  204    HA   CYS  17           HA       CYS  17   2.670  15.762  -1.398
  205   1HB   CYS  17          1HB       CYS  17   5.091  15.731  -0.328
  206   2HB   CYS  17          2HB       CYS  17   4.090  17.132   0.007
  207   1HN   NH2  18          1HN       NH2  18   4.226  12.304  -1.162
  208   2HN   NH2  18          2HN       NH2  18   4.916  13.974  -1.395
  209    HA   PC3  20           HA       PC3  20  -5.638   5.196  -0.008
  210    HB   PC3  20           HB       PC3  20  -1.058   1.347  -2.395
  211    HC   PC3  20           HC       PC3  20   3.347   5.741  -0.947
  212    HD   PC3  20           HD       PC3  20  -1.227   9.665   1.285
  213   1H8   PC3  20          1H8       PC3  20  -4.400   0.550  -3.050
  214   2H8   PC3  20          2H8       PC3  20  -2.829   0.091  -2.362
  215   3H8   PC3  20          3H8       PC3  20  -4.283  -0.003  -1.359
  216   1H9   PC3  20          1H9       PC3  20  -6.354   7.366   2.424
  217   2H9   PC3  20          2H9       PC3  20  -6.595   8.643   1.210
  218   3H9   PC3  20          3H9       PC3  20  -6.822   6.954   0.757
  219   1H10  PC3  20          1H10      PC3  20   1.208  10.236   2.376
  220   2H10  PC3  20          2H10      PC3  20   2.523  10.640   1.269
  221   3H10  PC3  20          3H10      PC3  20   0.862  11.067   0.839
  222   1H11  PC3  20          1H11      PC3  20   4.172   3.249  -3.012
  223   2H11  PC3  20          2H11      PC3  20   4.355   2.415  -1.450
  224   3H11  PC3  20          3H11      PC3  20   4.418   4.196  -1.522
  225   1H12  PC3  20          1H12      PC3  20  -6.144   1.367  -0.796
  226   2H12  PC3  20          2H12      PC3  20  -6.812   2.945  -1.118
  227   1H22  PC3  20          1H22      PC3  20  -7.046   1.799   1.300
  228   2H22  PC3  20          2H22      PC3  20  -6.833   3.523   1.185
  229   1H14  PC3  20          1H14      PC3  20  -3.055  10.158   2.657
  230   2H14  PC3  20          2H14      PC3  20  -4.727   9.687   2.827
  231   1H15  PC3  20          1H15      PC3  20  -5.214  10.724   0.504
  232   2H15  PC3  20          2H15      PC3  20  -3.562  11.346   0.481
  233   1H16  PC3  20          1H16      PC3  20   4.019   9.426   0.216
  234   2H16  PC3  20          2H16      PC3  20   4.291   8.142  -0.915
  235   1H17  PC3  20          1H17      PC3  20   4.954   6.585   0.762
  236   2H17  PC3  20          2H17      PC3  20   3.984   7.321   2.027
  237   1H18  PC3  20          1H18      PC3  20   2.665   0.737  -2.768
  238   2H18  PC3  20          2H18      PC3  20   0.957   0.318  -2.678
  239   2H19  PC3  20          2H19      PC3  20   2.380   1.039  -5.048
  240   1H19  PC3  20          1H19      PC3  20   0.642   0.923  -4.910
  Start of MODEL   11
    1   1H    ACE   0          1H        ACE   0   1.015  -2.375  -0.749
    2   2H    ACE   0          2H        ACE   0   1.896  -3.844  -1.223
    3   3H    ACE   0          3H        ACE   0   0.877  -3.012  -2.423
    4    H    CYS   1           H        CYS   1  -1.403  -2.694  -1.531
    5    HA   CYS   1           HA       CYS   1  -2.611  -5.511  -0.641
    6   1HB   CYS   1          2HB       CYS   1  -3.316  -4.044  -2.761
    7   2HB   CYS   1          1HB       CYS   1  -4.607  -4.294  -1.612
    8    H    GLY   2           H        GLY   2  -1.848  -2.575   1.121
    9   1HA   GLY   2          2HA       GLY   2  -3.637  -1.824   2.830
   10   2HA   GLY   2          1HA       GLY   2  -3.729  -3.490   3.376
   11    H    ALA   3           H        ALA   3  -1.139  -4.291   3.689
   12    HA   ALA   3           HA       ALA   3  -0.340  -2.643   6.110
   13   1HB   ALA   3          1HB       ALA   3  -0.844  -5.057   6.315
   14   2HB   ALA   3          2HB       ALA   3   0.462  -5.451   5.144
   15   3HB   ALA   3          3HB       ALA   3   0.862  -4.713   6.727
   16    H    GLU   4           H        GLU   4   1.559  -4.007   3.238
   17    HA   GLU   4           HA       GLU   4   3.945  -2.431   3.671
   18   1HB   GLU   4          1HB       GLU   4   2.551  -3.350   1.167
   19   2HB   GLU   4          2HB       GLU   4   4.118  -2.512   1.202
   20   1HG   GLU   4          1HG       GLU   4   5.129  -4.372   2.604
   21   2HG   GLU   4          2HG       GLU   4   3.608  -5.264   2.529
   22    H    ALA   5           H        ALA   5   0.985  -1.598   2.075
   23    HA   ALA   5           HA       ALA   5   1.385   1.319   1.259
   24   1HB   ALA   5          1HB       ALA   5  -0.559  -0.176   0.525
   25   2HB   ALA   5          2HB       ALA   5  -1.126   1.295   1.354
   26   3HB   ALA   5          3HB       ALA   5  -1.136  -0.234   2.199
   27    H    ALA   6           H        ALA   6  -0.112  -0.156   4.313
   28    HA   ALA   6           HA       ALA   6  -0.283   2.325   5.874
   29   1HB   ALA   6          1HB       ALA   6   0.340  -0.577   6.687
   30   2HB   ALA   6          2HB       ALA   6  -0.246   0.711   7.759
   31   3HB   ALA   6          3HB       ALA   6  -1.291   0.118   6.418
   32    H    LYS   7           H        LYS   7   2.518  -0.136   5.682
   33    HA   LYS   7           HA       LYS   7   4.265   1.496   7.416
   34   1HB   LYS   7          2HB       LYS   7   4.470  -1.075   6.112
   35   2HB   LYS   7          1HB       LYS   7   5.848  -0.151   5.599
   36   1HG   LYS   7          1HG       LYS   7   4.960  -0.593   8.545
   37   2HG   LYS   7          2HG       LYS   7   6.212  -1.516   7.753
   38   1HD   LYS   7          1HD       LYS   7   7.846   0.101   8.017
   39   2HD   LYS   7          2HD       LYS   7   6.799   1.403   7.543
   40   1HE   LYS   7          1HE       LYS   7   5.710   1.301   9.944
   41   2HE   LYS   7          2HE       LYS   7   7.022   0.200  10.412
   42   1HZ   LYS   7          1HZ       LYS   7   7.546   2.941   9.103
   43   2HZ   LYS   7          2HZ       LYS   7   7.602   2.817  10.653
   44   3HZ   LYS   7          3HZ       LYS   7   8.678   2.025   9.752
   45    H    ALA   8           H        ALA   8   3.926   1.599   3.855
   46    HA   ALA   8           HA       ALA   8   5.634   3.848   3.262
   47   1HB   ALA   8          1HB       ALA   8   4.244   4.250   1.391
   48   2HB   ALA   8          2HB       ALA   8   2.921   3.281   2.070
   49   3HB   ALA   8          3HB       ALA   8   4.460   2.479   1.639
   50    H    HIS   9           H        HIS   9   2.122   3.928   4.265
   51    HA   HIS   9           HA       HIS   9   1.801   6.899   4.597
   52   1HB   HIS   9          1HB       HIS   9   0.355   4.488   5.808
   53   2HB   HIS   9          2HB       HIS   9  -0.258   6.132   5.790
   54    HD1  HIS   9           HD1      HIS   9  -1.591   3.326   4.530
   55    HD2  HIS   9           HD2      HIS   9   0.412   6.448   2.365
   56    HE1  HIS   9           HE1      HIS   9  -2.374   3.282   2.032
   57    H    ALA  10           H        ALA  10   2.074   4.791   7.684
   58    HA   ALA  10           HA       ALA  10   3.372   6.422   9.190
   59   1HB   ALA  10          1HB       ALA  10   4.597   4.432  10.120
   60   2HB   ALA  10          2HB       ALA  10   2.934   3.992   9.648
   61   3HB   ALA  10          3HB       ALA  10   4.310   3.536   8.605
   62    H    LYS  11           H        LYS  11   5.328   4.855   6.654
   63    HA   LYS  11           HA       LYS  11   7.982   6.031   7.206
   64   1HB   LYS  11          2HB       LYS  11   7.601   4.287   5.468
   65   2HB   LYS  11          1HB       LYS  11   6.761   5.439   4.463
   66   1HG   LYS  11          1HG       LYS  11   9.382   6.621   4.978
   67   2HG   LYS  11          2HG       LYS  11   9.676   4.930   4.839
   68   1HD   LYS  11          2HD       LYS  11  10.017   6.000   2.667
   69   2HD   LYS  11          1HD       LYS  11   8.738   4.824   2.557
   70   1HE   LYS  11          2HE       LYS  11   8.284   6.889   1.166
   71   2HE   LYS  11          1HE       LYS  11   6.998   6.513   2.306
   72   1HZ   LYS  11          1HZ       LYS  11   9.129   8.596   2.888
   73   2HZ   LYS  11          2HZ       LYS  11   7.556   8.925   2.468
   74   3HZ   LYS  11          3HZ       LYS  11   7.901   8.185   3.881
   75    H    ALA  12           H        ALA  12   5.325   7.469   5.426
   76    HA   ALA  12           HA       ALA  12   6.630  10.116   4.980
   77   1HB   ALA  12          1HB       ALA  12   4.326  10.802   4.252
   78   2HB   ALA  12          2HB       ALA  12   3.671   9.271   4.835
   79   3HB   ALA  12          3HB       ALA  12   4.828   9.267   3.492
   80    H    ALA  13           H        ALA  13   3.854   9.526   7.006
   81    HA   ALA  13           HA       ALA  13   4.079  11.644   9.023
   82   1HB   ALA  13          1HB       ALA  13   2.146  10.087   8.676
   83   2HB   ALA  13          2HB       ALA  13   3.108   8.733   9.319
   84   3HB   ALA  13          3HB       ALA  13   2.648  10.085  10.384
   85    H    GLU  14           H        GLU  14   6.274   9.329   8.745
   86    HA   GLU  14           HA       GLU  14   7.589   9.404  11.544
   87   1HB   GLU  14          2HB       GLU  14   6.832   7.215  10.632
   88   2HB   GLU  14          1HB       GLU  14   7.736   7.481   9.137
   89   1HG   GLU  14          1HG       GLU  14   9.888   7.043  10.289
   90   2HG   GLU  14          2HG       GLU  14   9.023   6.788  11.810
   91    H    ALA  15           H        ALA  15   9.014   8.961   8.263
   92    HA   ALA  15           HA       ALA  15  11.007  11.228   8.757
   93   1HB   ALA  15          1HB       ALA  15  11.787   8.985   7.989
   94   2HB   ALA  15          2HB       ALA  15  10.825   9.131   6.494
   95   3HB   ALA  15          3HB       ALA  15  12.190  10.239   6.797
   96    H    GLY  16           H        GLY  16   8.287  10.831   6.711
   97   1HA   GLY  16          2HA       GLY  16   8.690  13.201   4.833
   98   2HA   GLY  16          1HA       GLY  16   7.393  12.018   4.804
   99    H    CYS  17           H        CYS  17   5.632  12.895   5.181
  100    HA   CYS  17           HA       CYS  17   4.619  13.387   7.681
  101   1HB   CYS  17          2HB       CYS  17   3.364  13.147   5.340
  102   2HB   CYS  17          1HB       CYS  17   2.709  14.546   6.127
  103   1HN   NH2  18          1HN       NH2  18   6.685  15.620   6.393
  104   2HN   NH2  18          2HN       NH2  18   6.194  17.097   7.252
  105   1H    ACE   0          1H        ACE   0 -10.230   0.816  -3.882
  106   2H    ACE   0          2H        ACE   0  -9.594   0.056  -2.382
  107   3H    ACE   0          3H        ACE   0  -9.910   1.802  -2.437
  108    H    CYS   1           H        CYS   1  -8.114  -0.648  -4.139
  109    HA   CYS   1           HA       CYS   1  -5.480   0.964  -3.803
  110   1HB   CYS   1          2HB       CYS   1  -5.949  -1.931  -4.795
  111   2HB   CYS   1          1HB       CYS   1  -4.399  -1.180  -4.407
  112    H    GLY   2           H        GLY   2  -7.686   0.873  -6.492
  113   1HA   GLY   2          2HA       GLY   2  -5.378   1.428  -8.469
  114   2HA   GLY   2          1HA       GLY   2  -6.958   0.916  -8.972
  115    H    ALA   3           H        ALA   3  -8.826   2.619  -8.630
  116    HA   ALA   3           HA       ALA   3  -7.800   5.345  -9.331
  117   1HB   ALA   3          1HB       ALA   3 -10.203   5.775  -9.739
  118   2HB   ALA   3          2HB       ALA   3  -9.699   4.262 -10.535
  119   3HB   ALA   3          3HB       ALA   3 -10.645   4.209  -9.007
  120    H    GLU   4           H        GLU   4  -9.902   4.172  -6.541
  121    HA   GLU   4           HA       GLU   4  -9.713   6.486  -4.990
  122   1HB   GLU   4          2HB       GLU   4  -9.833   3.509  -4.281
  123   2HB   GLU   4          1HB       GLU   4  -9.767   4.680  -2.996
  124   1HG   GLU   4          2HG       GLU   4 -12.113   3.845  -3.609
  125   2HG   GLU   4          1HG       GLU   4 -11.939   5.577  -3.456
  126    H    ALA   5           H        ALA   5  -7.202   4.141  -5.163
  127    HA   ALA   5           HA       ALA   5  -5.099   5.587  -3.447
  128   1HB   ALA   5          1HB       ALA   5  -4.808   3.772  -5.965
  129   2HB   ALA   5          2HB       ALA   5  -4.682   3.210  -4.271
  130   3HB   ALA   5          3HB       ALA   5  -3.470   4.328  -4.990
  131    H    ALA   6           H        ALA   6  -5.826   5.612  -7.088
  132    HA   ALA   6           HA       ALA   6  -3.666   7.265  -7.688
  133   1HB   ALA   6          1HB       ALA   6  -6.416   7.096  -9.034
  134   2HB   ALA   6          2HB       ALA   6  -5.000   6.024  -9.313
  135   3HB   ALA   6          3HB       ALA   6  -4.943   7.755  -9.795
  136    H    LYS   7           H        LYS   7  -7.065   8.186  -7.198
  137    HA   LYS   7           HA       LYS   7  -7.137  11.124  -7.189
  138   1HB   LYS   7          2HB       LYS   7  -9.076   9.514  -7.346
  139   2HB   LYS   7          1HB       LYS   7  -8.698   8.852  -5.765
  140   1HG   LYS   7          2HG       LYS   7  -9.396  10.907  -4.606
  141   2HG   LYS   7          1HG       LYS   7  -9.605  11.771  -6.113
  142   1HD   LYS   7          1HD       LYS   7 -11.769  10.985  -5.080
  143   2HD   LYS   7          2HD       LYS   7 -11.557  10.454  -6.750
  144   1HE   LYS   7          1HE       LYS   7 -10.900   8.153  -6.023
  145   2HE   LYS   7          2HE       LYS   7 -10.888   8.619  -4.323
  146   1HZ   LYS   7          1HZ       LYS   7 -12.976   7.446  -5.313
  147   2HZ   LYS   7          2HZ       LYS   7 -13.396   8.851  -6.018
  148   3HZ   LYS   7          3HZ       LYS   7 -13.310   8.752  -4.360
  149    H    ALA   8           H        ALA   8  -6.805   8.930  -4.302
  150    HA   ALA   8           HA       ALA   8  -6.141  10.891  -2.275
  151   1HB   ALA   8          1HB       ALA   8  -4.945   8.105  -2.704
  152   2HB   ALA   8          2HB       ALA   8  -6.533   8.484  -1.935
  153   3HB   ALA   8          3HB       ALA   8  -5.013   9.091  -1.217
  154    H    HIS   9           H        HIS   9  -4.068   9.431  -4.797
  155    HA   HIS   9           HA       HIS   9  -1.394  10.277  -3.619
  156   1HB   HIS   9          2HB       HIS   9  -2.284   8.694  -6.042
  157   2HB   HIS   9          1HB       HIS   9  -0.616   9.081  -5.683
  158    HD1  HIS   9           HD1      HIS   9  -1.104   6.101  -5.776
  159    HD2  HIS   9           HD2      HIS   9  -1.909   8.427  -2.251
  160    HE1  HIS   9           HE1      HIS   9  -1.279   4.475  -3.730
  161    H    ALA  10           H        ALA  10  -3.142  11.256  -6.717
  162    HA   ALA  10           HA       ALA  10  -2.049  13.764  -7.098
  163   1HB   ALA  10          1HB       ALA  10  -5.057  12.929  -7.109
  164   2HB   ALA  10          2HB       ALA  10  -4.379  14.289  -8.018
  165   3HB   ALA  10          3HB       ALA  10  -3.913  12.622  -8.437
  166    H    LYS  11           H        LYS  11  -4.520  13.157  -4.593
  167    HA   LYS  11           HA       LYS  11  -4.694  16.007  -3.619
  168   1HB   LYS  11          2HB       LYS  11  -6.387  14.137  -3.047
  169   2HB   LYS  11          1HB       LYS  11  -5.209  13.468  -1.956
  170   1HG   LYS  11          2HG       LYS  11  -5.307  16.124  -0.975
  171   2HG   LYS  11          1HG       LYS  11  -6.861  16.026  -1.749
  172   1HD   LYS  11          1HD       LYS  11  -7.416  15.295   0.424
  173   2HD   LYS  11          2HD       LYS  11  -7.251  13.786  -0.439
  174   1HE   LYS  11          2HE       LYS  11  -4.638  13.975   0.496
  175   2HE   LYS  11          1HE       LYS  11  -5.370  15.050   1.699
  176   1HZ   LYS  11          1HZ       LYS  11  -5.473  12.527   2.317
  177   2HZ   LYS  11          2HZ       LYS  11  -6.410  12.247   1.023
  178   3HZ   LYS  11          3HZ       LYS  11  -7.022  13.095   2.176
  179    H    ALA  12           H        ALA  12  -3.014  13.286  -2.065
  180    HA   ALA  12           HA       ALA  12  -1.179  14.302  -0.314
  181   1HB   ALA  12          1HB       ALA  12  -1.250  11.988  -0.814
  182   2HB   ALA  12          2HB       ALA  12  -0.582  12.240  -2.448
  183   3HB   ALA  12          3HB       ALA  12   0.417  12.563  -1.029
  184    H    ALA  13           H        ALA  13  -0.474  14.184  -3.458
  185    HA   ALA  13           HA       ALA  13   1.942  15.993  -3.811
  186   1HB   ALA  13          1HB       ALA  13   1.371  14.023  -5.305
  187   2HB   ALA  13          2HB       ALA  13  -0.125  14.839  -5.811
  188   3HB   ALA  13          3HB       ALA  13   1.445  15.531  -6.256
  189    H    GLU  14           H        GLU  14  -1.402  16.654  -3.849
  190    HA   GLU  14           HA       GLU  14  -1.221  19.601  -4.922
  191   1HB   GLU  14          1HB       GLU  14  -2.681  18.019  -6.263
  192   2HB   GLU  14          2HB       GLU  14  -3.632  17.719  -4.821
  193   1HG   GLU  14          2HG       GLU  14  -4.895  19.379  -5.975
  194   2HG   GLU  14          1HG       GLU  14  -4.076  20.338  -4.753
  195    H    ALA  15           H        ALA  15  -0.699  18.442  -2.454
  196    HA   ALA  15           HA       ALA  15   0.084  18.859  -0.337
  197   1HB   ALA  15          1HB       ALA  15  -1.497  21.360  -0.742
  198   2HB   ALA  15          2HB       ALA  15  -0.360  20.931   0.595
  199   3HB   ALA  15          3HB       ALA  15   0.265  21.065  -1.080
  200    H    GLY  16           H        GLY  16  -1.855  17.314  -0.800
  201   1HA   GLY  16          1HA       GLY  16  -3.748  16.956   1.514
  202   2HA   GLY  16          2HA       GLY  16  -3.340  15.924   0.140
  203    H    CYS  17           HN       CYS  17  -0.629  16.836   1.132
  204    HA   CYS  17           HA       CYS  17   0.797  14.872   0.608
  205   1HB   CYS  17          1HB       CYS  17   1.896  16.685   2.021
  206   2HB   CYS  17          2HB       CYS  17   1.284  15.981   3.527
  207   1HN   NH2  18          1HN       NH2  18   0.470  12.146   3.628
  208   2HN   NH2  18          2HN       NH2  18   0.548  13.905   4.150
  209    HA   PC3  20           HA       PC3  20  -5.734   6.461   0.546
  210    HB   PC3  20           HB       PC3  20  -0.358   9.937   0.706
  211    HC   PC3  20           HC       PC3  20   3.036   4.815  -1.164
  212    HD   PC3  20           HD       PC3  20  -2.425   1.417  -1.591
  213   1H8   PC3  20          1H8       PC3  20  -3.002  11.608   0.821
  214   2H8   PC3  20          2H8       PC3  20  -3.568  11.119   2.437
  215   3H8   PC3  20          3H8       PC3  20  -1.852  11.043   2.057
  216   1H9   PC3  20          1H9       PC3  20  -7.193   4.004   0.705
  217   2H9   PC3  20          2H9       PC3  20  -7.457   3.343  -0.922
  218   3H9   PC3  20          3H9       PC3  20  -7.319   5.093  -0.708
  219   1H10  PC3  20          1H10      PC3  20   1.025  -0.226  -1.983
  220   2H10  PC3  20          2H10      PC3  20   0.049   0.358  -3.342
  221   3H10  PC3  20          3H10      PC3  20  -0.738  -0.141  -1.819
  222   1H11  PC3  20          1H11      PC3  20   4.272   6.650  -1.607
  223   2H11  PC3  20          2H11      PC3  20   4.516   8.287  -0.950
  224   3H11  PC3  20          3H11      PC3  20   4.639   6.869   0.125
  225   1H12  PC3  20          1H12      PC3  20  -5.674   8.181   2.735
  226   2H12  PC3  20          2H12      PC3  20  -5.444   9.868   2.533
  227   1H22  PC3  20          1H22      PC3  20  -6.960   8.443   0.267
  228   2H22  PC3  20          2H22      PC3  20  -7.715   8.519   1.835
  229   1H14  PC3  20          1H14      PC3  20  -4.593   0.774  -1.636
  230   2H14  PC3  20          2H14      PC3  20  -6.208   1.440  -1.537
  231   1H15  PC3  20          1H15      PC3  20  -5.842  -0.224   0.288
  232   2H15  PC3  20          2H15      PC3  20  -6.180   1.362   0.968
  233   1H16  PC3  20          1H16      PC3  20   3.013   0.959  -1.542
  234   2H16  PC3  20          2H16      PC3  20   3.690   2.534  -1.218
  235   1H17  PC3  20          1H17      PC3  20   4.378   1.615  -3.470
  236   2H17  PC3  20          2H17      PC3  20   2.706   1.583  -4.006
  237   1H18  PC3  20          1H18      PC3  20   1.406  10.659  -0.151
  238   2H18  PC3  20          2H18      PC3  20   3.100  10.273  -0.426
  239   2H19  PC3  20          2H19      PC3  20   2.684  11.412   1.808
  240   1H19  PC3  20          1H19      PC3  20   3.452   9.843   1.960
  Start of MODEL   12
    1   1H    ACE   0          1H        ACE   0  -1.910  -7.474   2.177
    2   2H    ACE   0          2H        ACE   0  -2.662  -7.640   0.575
    3   3H    ACE   0          3H        ACE   0  -3.649  -7.134   1.989
    4    H    CYS   1           H        CYS   1  -3.962  -5.562   0.124
    5    HA   CYS   1           HA       CYS   1  -1.842  -3.325  -0.354
    6   1HB   CYS   1          1HB       CYS   1  -3.515  -4.134  -2.102
    7   2HB   CYS   1          2HB       CYS   1  -4.851  -3.473  -1.138
    8    H    GLY   2           H        GLY   2  -4.078  -3.698   2.320
    9   1HA   GLY   2          1HA       GLY   2  -3.995  -0.715   2.977
   10   2HA   GLY   2          2HA       GLY   2  -4.755  -1.948   3.948
   11    H    ALA   3           H        ALA   3  -2.279  -3.716   4.071
   12    HA   ALA   3           HA       ALA   3  -1.021  -2.279   6.400
   13   1HB   ALA   3          1HB       ALA   3  -0.135  -4.529   6.893
   14   2HB   ALA   3          2HB       ALA   3  -0.781  -5.153   5.345
   15   3HB   ALA   3          3HB       ALA   3  -1.900  -4.572   6.628
   16    H    GLU   4           H        GLU   4   0.383  -3.865   3.352
   17    HA   GLU   4           HA       GLU   4   3.020  -2.707   3.663
   18   1HB   GLU   4          2HB       GLU   4   1.409  -3.367   1.227
   19   2HB   GLU   4          1HB       GLU   4   3.100  -2.816   1.214
   20   1HG   GLU   4          1HG       GLU   4   2.132  -5.470   2.479
   21   2HG   GLU   4          2HG       GLU   4   3.026  -5.313   0.977
   22    H    ALA   5           H        ALA   5   0.139  -1.353   2.268
   23    HA   ALA   5           HA       ALA   5   1.074   1.465   1.513
   24   1HB   ALA   5          1HB       ALA   5  -1.427   1.927   1.783
   25   2HB   ALA   5          2HB       ALA   5  -1.143   0.480   0.774
   26   3HB   ALA   5          3HB       ALA   5  -1.669   0.328   2.472
   27    H    ALA   6           H        ALA   6  -0.529   0.177   4.606
   28    HA   ALA   6           HA       ALA   6  -0.212   2.553   6.244
   29   1HB   ALA   6          1HB       ALA   6  -0.254   0.922   8.085
   30   2HB   ALA   6          2HB       ALA   6   0.088  -0.410   6.970
   31   3HB   ALA   6          3HB       ALA   6  -1.453   0.495   6.818
   32    H    LYS   7           H        LYS   7   2.207  -0.216   5.767
   33    HA   LYS   7           HA       LYS   7   4.369   0.901   7.450
   34   1HB   LYS   7          2HB       LYS   7   4.120  -1.469   6.484
   35   2HB   LYS   7          1HB       LYS   7   4.424  -0.835   4.879
   36   1HG   LYS   7          1HG       LYS   7   6.771  -0.046   5.831
   37   2HG   LYS   7          2HG       LYS   7   6.440  -1.081   7.207
   38   1HD   LYS   7          1HD       LYS   7   6.482  -1.930   4.219
   39   2HD   LYS   7          2HD       LYS   7   7.820  -2.158   5.333
   40   1HE   LYS   7          1HE       LYS   7   6.472  -3.791   6.722
   41   2HE   LYS   7          2HE       LYS   7   5.033  -3.477   5.740
   42   1HZ   LYS   7          1HZ       LYS   7   6.137  -4.322   3.748
   43   2HZ   LYS   7          2HZ       LYS   7   6.069  -5.444   4.788
   44   3HZ   LYS   7          3HZ       LYS   7   7.550  -4.690   4.525
   45    H    ALA   8           H        ALA   8   3.881   1.365   3.912
   46    HA   ALA   8           HA       ALA   8   5.816   3.501   3.443
   47   1HB   ALA   8          1HB       ALA   8   3.073   3.046   2.219
   48   2HB   ALA   8          2HB       ALA   8   4.622   2.282   1.724
   49   3HB   ALA   8          3HB       ALA   8   4.400   4.059   1.572
   50    H    HIS   9           H        HIS   9   2.345   3.734   4.558
   51    HA   HIS   9           HA       HIS   9   2.260   6.710   4.900
   52   1HB   HIS   9          1HB       HIS   9   0.672   4.437   6.153
   53   2HB   HIS   9          2HB       HIS   9   0.210   6.116   6.234
   54    HD1  HIS   9           HD1      HIS   9  -1.848   3.945   5.084
   55    HD2  HIS   9           HD2      HIS   9   0.816   6.352   2.728
   56    HE1  HIS   9           HE1      HIS   9  -2.627   3.892   2.614
   57    H    ALA  10           H        ALA  10   2.594   4.545   7.961
   58    HA   ALA  10           HA       ALA  10   3.924   6.215   9.479
   59   1HB   ALA  10          1HB       ALA  10   5.159   4.105  10.261
   60   2HB   ALA  10          2HB       ALA  10   4.791   3.318   8.719
   61   3HB   ALA  10          3HB       ALA  10   3.472   3.727   9.836
   62    H    LYS  11           H        LYS  11   5.691   4.709   6.791
   63    HA   LYS  11           HA       LYS  11   8.304   5.956   7.598
   64   1HB   LYS  11          1HB       LYS  11   8.061   3.718   6.270
   65   2HB   LYS  11          2HB       LYS  11   7.694   4.692   4.866
   66   1HG   LYS  11          2HG       LYS  11  10.083   4.119   4.770
   67   2HG   LYS  11          1HG       LYS  11   9.950   5.844   5.065
   68   1HD   LYS  11          2HD       LYS  11  10.229   5.261   7.644
   69   2HD   LYS  11          1HD       LYS  11  10.681   3.646   7.133
   70   1HE   LYS  11          1HE       LYS  11  12.686   4.553   5.916
   71   2HE   LYS  11          2HE       LYS  11  12.070   6.214   6.068
   72   1HZ   LYS  11          1HZ       LYS  11  12.589   4.665   8.613
   73   2HZ   LYS  11          2HZ       LYS  11  13.724   5.700   7.941
   74   3HZ   LYS  11          3HZ       LYS  11  12.282   6.216   8.415
   75    H    ALA  12           H        ALA  12   5.950   6.762   5.153
   76    HA   ALA  12           HA       ALA  12   7.171   9.315   4.313
   77   1HB   ALA  12          1HB       ALA  12   5.478   8.112   2.931
   78   2HB   ALA  12          2HB       ALA  12   4.237   8.377   4.188
   79   3HB   ALA  12          3HB       ALA  12   4.933   9.757   3.315
   80    H    ALA  13           H        ALA  13   4.147   9.268   6.308
   81    HA   ALA  13           HA       ALA  13   4.222  11.452   7.929
   82   1HB   ALA  13          1HB       ALA  13   3.971   8.612   9.033
   83   2HB   ALA  13          2HB       ALA  13   3.273  10.087   9.762
   84   3HB   ALA  13          3HB       ALA  13   2.699   9.520   8.174
   85    H    GLU  14           H        GLU  14   6.678   9.215   8.325
   86    HA   GLU  14           HA       GLU  14   8.231  10.679  10.541
   87   1HB   GLU  14          2HB       GLU  14   8.298   8.197  10.483
   88   2HB   GLU  14          1HB       GLU  14   8.846   8.207   8.827
   89   1HG   GLU  14          2HG       GLU  14  10.937   9.662  10.104
   90   2HG   GLU  14          1HG       GLU  14  10.453   8.539  11.363
   91    H    ALA  15           H        ALA  15   9.405   9.712   7.259
   92    HA   ALA  15           HA       ALA  15  10.872  12.368   6.974
   93   1HB   ALA  15          1HB       ALA  15  12.074  11.192   5.135
   94   2HB   ALA  15          2HB       ALA  15  10.951   9.810   5.245
   95   3HB   ALA  15          3HB       ALA  15  12.037  10.192   6.605
   96    H    GLY  16           H        GLY  16   8.319  10.848   5.203
   97   1HA   GLY  16          2HA       GLY  16   7.896  13.014   3.074
   98   2HA   GLY  16          1HA       GLY  16   7.087  11.430   3.163
   99    H    CYS  17           H        CYS  17   4.975  11.874   3.421
  100    HA   CYS  17           HA       CYS  17   4.272  12.468   6.143
  101   1HB   CYS  17          2HB       CYS  17   3.238  14.566   6.088
  102   2HB   CYS  17          1HB       CYS  17   4.368  14.891   4.785
  103   1HN   NH2  18          1HN       NH2  18   1.514  13.380   5.334
  104   2HN   NH2  18          2HN       NH2  18   0.675  11.871   4.914
  105   1H    ACE   0          1H        ACE   0  -8.072  -3.336  -8.070
  106   2H    ACE   0          2H        ACE   0  -8.945  -2.013  -8.878
  107   3H    ACE   0          3H        ACE   0  -7.188  -2.173  -9.115
  108    H    CYS   1           H        CYS   1  -6.135  -2.402  -6.888
  109    HA   CYS   1           HA       CYS   1  -7.252  -0.503  -4.685
  110   1HB   CYS   1          2HB       CYS   1  -6.274  -2.717  -4.011
  111   2HB   CYS   1          1HB       CYS   1  -4.696  -2.264  -4.684
  112    H    GLY   2           H        GLY   2  -4.932  -0.021  -7.338
  113   1HA   GLY   2          2HA       GLY   2  -3.559   2.292  -5.967
  114   2HA   GLY   2          1HA       GLY   2  -3.284   1.758  -7.583
  115    H    ALA   3           H        ALA   3  -6.626   2.192  -7.607
  116    HA   ALA   3           HA       ALA   3  -6.297   4.924  -8.885
  117   1HB   ALA   3          1HB       ALA   3  -7.442   3.050 -10.064
  118   2HB   ALA   3          2HB       ALA   3  -8.660   2.928  -8.757
  119   3HB   ALA   3          3HB       ALA   3  -8.576   4.396  -9.774
  120    H    GLU   4           H        GLU   4  -8.742   3.724  -6.379
  121    HA   GLU   4           HA       GLU   4  -9.266   6.443  -5.462
  122   1HB   GLU   4          1HB       GLU   4 -10.597   4.309  -4.855
  123   2HB   GLU   4          2HB       GLU   4  -9.393   4.033  -3.604
  124   1HG   GLU   4          1HG       GLU   4 -11.374   5.172  -2.619
  125   2HG   GLU   4          2HG       GLU   4 -10.016   6.275  -2.530
  126    H    ALA   5           H        ALA   5  -6.680   4.378  -4.695
  127    HA   ALA   5           HA       ALA   5  -5.124   6.083  -2.671
  128   1HB   ALA   5          1HB       ALA   5  -4.091   4.267  -4.988
  129   2HB   ALA   5          2HB       ALA   5  -4.420   3.647  -3.358
  130   3HB   ALA   5          3HB       ALA   5  -3.138   4.858  -3.678
  131    H    ALA   6           H        ALA   6  -4.919   5.790  -6.386
  132    HA   ALA   6           HA       ALA   6  -2.980   7.671  -6.684
  133   1HB   ALA   6          1HB       ALA   6  -5.346   6.980  -8.502
  134   2HB   ALA   6          2HB       ALA   6  -3.685   6.302  -8.496
  135   3HB   ALA   6          3HB       ALA   6  -3.972   7.970  -9.052
  136    H    LYS   7           H        LYS   7  -6.482   8.209  -6.964
  137    HA   LYS   7           HA       LYS   7  -6.840  11.111  -7.172
  138   1HB   LYS   7          1HB       LYS   7  -8.480   9.239  -7.643
  139   2HB   LYS   7          2HB       LYS   7  -8.423   8.715  -5.966
  140   1HG   LYS   7          2HG       LYS   7  -9.656  10.778  -5.253
  141   2HG   LYS   7          1HG       LYS   7  -9.778  11.307  -6.945
  142   1HD   LYS   7          2HD       LYS   7 -11.003   9.198  -7.566
  143   2HD   LYS   7          1HD       LYS   7 -10.653   8.488  -5.999
  144   1HE   LYS   7          1HE       LYS   7 -12.084  10.300  -4.876
  145   2HE   LYS   7          2HE       LYS   7 -12.616  10.834  -6.495
  146   1HZ   LYS   7          1HZ       LYS   7 -12.803   8.008  -5.372
  147   2HZ   LYS   7          2HZ       LYS   7 -14.107   8.964  -5.490
  148   3HZ   LYS   7          3HZ       LYS   7 -13.347   8.369  -6.847
  149    H    ALA   8           H        ALA   8  -6.804   9.135  -4.088
  150    HA   ALA   8           HA       ALA   8  -6.754  11.346  -2.152
  151   1HB   ALA   8          1HB       ALA   8  -6.972   8.932  -1.593
  152   2HB   ALA   8          2HB       ALA   8  -5.264   8.680  -2.070
  153   3HB   ALA   8          3HB       ALA   8  -5.628   9.754  -0.706
  154    H    HIS   9           H        HIS   9  -4.200   9.972  -4.215
  155    HA   HIS   9           HA       HIS   9  -1.810  10.995  -2.659
  156   1HB   HIS   9          1HB       HIS   9  -2.189   9.477  -5.289
  157   2HB   HIS   9          2HB       HIS   9  -0.635   9.965  -4.656
  158    HD1  HIS   9           HD1      HIS   9  -0.639   7.083  -5.084
  159    HD2  HIS   9           HD2      HIS   9  -2.326   8.852  -1.547
  160    HE1  HIS   9           HE1      HIS   9  -0.738   5.272  -3.247
  161    H    ALA  10           H        ALA  10  -3.006  11.741  -6.077
  162    HA   ALA  10           HA       ALA  10  -2.085  14.335  -6.412
  163   1HB   ALA  10          1HB       ALA  10  -4.216  14.471  -7.850
  164   2HB   ALA  10          2HB       ALA  10  -4.895  13.086  -6.984
  165   3HB   ALA  10          3HB       ALA  10  -3.459  12.869  -8.006
  166    H    LYS  11           H        LYS  11  -4.972  13.535  -4.491
  167    HA   LYS  11           HA       LYS  11  -5.840  16.376  -3.975
  168   1HB   LYS  11          1HB       LYS  11  -7.308  14.272  -3.889
  169   2HB   LYS  11          2HB       LYS  11  -6.401  13.738  -2.476
  170   1HG   LYS  11          2HG       LYS  11  -7.287  16.050  -1.400
  171   2HG   LYS  11          1HG       LYS  11  -8.436  16.040  -2.716
  172   1HD   LYS  11          1HD       LYS  11  -8.018  13.901  -0.520
  173   2HD   LYS  11          2HD       LYS  11  -9.369  15.017  -0.646
  174   1HE   LYS  11          1HE       LYS  11 -10.121  13.857  -2.816
  175   2HE   LYS  11          2HE       LYS  11  -8.777  12.720  -2.677
  176   1HZ   LYS  11          1HZ       LYS  11 -10.785  11.728  -1.572
  177   2HZ   LYS  11          2HZ       LYS  11 -10.972  13.044  -0.599
  178   3HZ   LYS  11          3HZ       LYS  11  -9.689  12.056  -0.403
  179    H    ALA  12           H        ALA  12  -3.976  14.073  -2.105
  180    HA   ALA  12           HA       ALA  12  -3.189  15.864   0.110
  181   1HB   ALA  12          1HB       ALA  12  -1.577  14.023   0.597
  182   2HB   ALA  12          2HB       ALA  12  -1.972  13.224  -0.940
  183   3HB   ALA  12          3HB       ALA  12  -3.213  13.413   0.338
  184    H    ALA  13           H        ALA  13  -0.827  14.572  -2.190
  185    HA   ALA  13           HA       ALA  13   1.175  16.428  -2.504
  186   1HB   ALA  13          1HB       ALA  13  -0.439  15.276  -4.842
  187   2HB   ALA  13          2HB       ALA  13   0.810  14.408  -3.912
  188   3HB   ALA  13          3HB       ALA  13   1.262  15.810  -4.917
  189    H    GLU  14           H        GLU  14  -1.975  17.370  -3.632
  190    HA   GLU  14           HA       GLU  14  -1.155  20.156  -4.546
  191   1HB   GLU  14          2HB       GLU  14  -3.759  18.525  -4.343
  192   2HB   GLU  14          1HB       GLU  14  -3.796  20.241  -4.666
  193   1HG   GLU  14          2HG       GLU  14  -2.216  18.331  -6.504
  194   2HG   GLU  14          1HG       GLU  14  -3.935  18.611  -6.706
  195    H    ALA  15           H        ALA  15  -3.546  18.985  -2.066
  196    HA   ALA  15           HA       ALA  15  -2.924  21.419  -0.306
  197   1HB   ALA  15          1HB       ALA  15  -5.218  19.368  -0.119
  198   2HB   ALA  15          2HB       ALA  15  -5.044  20.843   0.868
  199   3HB   ALA  15          3HB       ALA  15  -5.295  20.978  -0.886
  200    H    GLY  16           H        GLY  16  -2.962  17.931   0.222
  201   1HA   GLY  16          1HA       GLY  16  -1.660  17.905   2.982
  202   2HA   GLY  16          2HA       GLY  16  -2.182  16.516   2.015
  203    H    CYS  17           HN       CYS  17  -0.269  15.373   1.965
  204    HA   CYS  17           HA       CYS  17   1.303  16.259  -0.378
  205   1HB   CYS  17          2HB       CYS  17   3.553  15.642   1.216
  206   2HB   CYS  17          1HB       CYS  17   2.867  17.272   1.023
  207   1HN   NH2  18          1HN       NH2  18   2.423  12.858  -0.907
  208   2HN   NH2  18          2HN       NH2  18   2.894  14.617  -1.185
  209    HA   PC3  20           HA       PC3  20  -2.569   1.956  -1.354
  210    HB   PC3  20           HB       PC3  20   3.076   4.966  -0.626
  211    HC   PC3  20           HC       PC3  20   0.053  10.182   1.452
  212    HD   PC3  20           HD       PC3  20  -5.529   6.990   1.324
  213   1H8   PC3  20          1H8       PC3  20   2.991   2.502  -2.794
  214   2H8   PC3  20          2H8       PC3  20   2.927   1.301  -1.483
  215   3H8   PC3  20          3H8       PC3  20   3.640   2.901  -1.191
  216   1H9   PC3  20          1H9       PC3  20  -6.407   2.038  -0.760
  217   2H9   PC3  20          2H9       PC3  20  -4.966   1.661  -1.712
  218   3H9   PC3  20          3H9       PC3  20  -5.030   1.228   0.022
  219   1H10  PC3  20          1H10      PC3  20  -5.296  10.739   2.270
  220   2H10  PC3  20          2H10      PC3  20  -6.085   9.262   1.671
  221   3H10  PC3  20          3H10      PC3  20  -5.424   9.317   3.321
  222   1H11  PC3  20          1H11      PC3  20   2.050  10.648   1.645
  223   2H11  PC3  20          2H11      PC3  20   3.698  10.046   1.346
  224   3H11  PC3  20          3H11      PC3  20   2.725  10.669  -0.003
  225   1H12  PC3  20          1H12      PC3  20  -0.358   0.132  -1.647
  226   2H12  PC3  20          2H12      PC3  20   0.961   0.576  -2.697
  227   1H22  PC3  20          1H22      PC3  20  -2.016   0.875  -3.303
  228   2H22  PC3  20          2H22      PC3  20  -0.802  -0.038  -4.158
  229   1H14  PC3  20          1H14      PC3  20  -7.173   3.412   0.896
  230   2H14  PC3  20          2H14      PC3  20  -7.441   5.111   0.650
  231   1H15  PC3  20          1H15      PC3  20  -6.963   5.617   2.900
  232   2H15  PC3  20          2H15      PC3  20  -7.437   3.955   3.118
  233   1H16  PC3  20          1H16      PC3  20  -1.665  11.760   1.466
  234   2H16  PC3  20          2H16      PC3  20  -3.312  11.920   2.004
  235   1H17  PC3  20          1H17      PC3  20  -1.130  10.911   3.921
  236   2H17  PC3  20          2H17      PC3  20  -2.722  11.531   4.336
  237   1H18  PC3  20          1H18      PC3  20   4.936   8.010   0.198
  238   2H18  PC3  20          2H18      PC3  20   4.569   6.350  -0.303
  239   2H19  PC3  20          2H19      PC3  20   5.098   7.639  -2.356
  240   1H19  PC3  20          1H19      PC3  20   3.983   8.929  -1.913
  Start of MODEL   13
    1   1H    ACE   0          1H        ACE   0   1.694  -4.467  -0.975
    2   2H    ACE   0          2H        ACE   0   0.386  -5.127  -1.981
    3   3H    ACE   0          3H        ACE   0   0.466  -5.515  -0.226
    4    H    CYS   1           H        CYS   1  -1.785  -4.629  -0.987
    5    HA   CYS   1           HA       CYS   1  -2.004  -1.506  -0.882
    6   1HB   CYS   1          1HB       CYS   1  -3.348  -2.747  -2.567
    7   2HB   CYS   1          2HB       CYS   1  -4.160  -3.711  -1.318
    8    H    GLY   2           H        GLY   2  -2.289  -3.949   1.647
    9   1HA   GLY   2          2HA       GLY   2  -3.856  -1.932   3.376
   10   2HA   GLY   2          1HA       GLY   2  -3.781  -3.632   3.720
   11    H    ALA   3           H        ALA   3  -1.374  -4.475   4.208
   12    HA   ALA   3           HA       ALA   3  -0.351  -2.675   6.375
   13   1HB   ALA   3          1HB       ALA   3   0.866  -4.687   7.058
   14   2HB   ALA   3          2HB       ALA   3   0.382  -5.537   5.559
   15   3HB   ALA   3          3HB       ALA   3  -0.858  -5.047   6.771
   16    H    GLU   4           H        GLU   4   1.241  -4.105   3.396
   17    HA   GLU   4           HA       GLU   4   3.754  -2.706   3.698
   18   1HB   GLU   4          1HB       GLU   4   2.160  -3.575   1.306
   19   2HB   GLU   4          2HB       GLU   4   3.707  -2.755   1.147
   20   1HG   GLU   4          1HG       GLU   4   3.437  -5.444   2.671
   21   2HG   GLU   4          2HG       GLU   4   3.904  -5.311   0.977
   22    H    ALA   5           H        ALA   5   0.807  -1.650   2.195
   23    HA   ALA   5           HA       ALA   5   1.470   1.246   1.527
   24   1HB   ALA   5          1HB       ALA   5  -0.564  -0.074   0.688
   25   2HB   ALA   5          2HB       ALA   5  -1.053   1.416   1.539
   26   3HB   ALA   5          3HB       ALA   5  -1.189  -0.145   2.357
   27    H    ALA   6           H        ALA   6  -0.072  -0.208   4.517
   28    HA   ALA   6           HA       ALA   6  -0.165   2.256   6.141
   29   1HB   ALA   6          1HB       ALA   6  -1.206   0.061   6.662
   30   2HB   ALA   6          2HB       ALA   6   0.427  -0.656   6.892
   31   3HB   ALA   6          3HB       ALA   6  -0.119   0.632   7.985
   32    H    LYS   7           H        LYS   7   2.547  -0.247   5.748
   33    HA   LYS   7           HA       LYS   7   4.496   1.072   7.549
   34   1HB   LYS   7          2HB       LYS   7   4.752  -1.218   6.867
   35   2HB   LYS   7          1HB       LYS   7   4.561  -0.881   5.177
   36   1HG   LYS   7          2HG       LYS   7   7.040   0.340   6.458
   37   2HG   LYS   7          1HG       LYS   7   7.004  -1.410   6.387
   38   1HD   LYS   7          2HD       LYS   7   6.476   0.394   3.928
   39   2HD   LYS   7          1HD       LYS   7   8.072  -0.193   4.337
   40   1HE   LYS   7          2HE       LYS   7   7.598  -2.484   3.770
   41   2HE   LYS   7          1HE       LYS   7   5.917  -2.362   4.136
   42   1HZ   LYS   7          1HZ       LYS   7   7.138  -1.100   1.667
   43   2HZ   LYS   7          2HZ       LYS   7   6.239  -2.482   1.766
   44   3HZ   LYS   7          3HZ       LYS   7   5.540  -1.018   2.074
   45    H    ALA   8           H        ALA   8   4.144   1.487   4.024
   46    HA   ALA   8           HA       ALA   8   5.863   3.808   3.617
   47   1HB   ALA   8          1HB       ALA   8   3.219   3.107   2.301
   48   2HB   ALA   8          2HB       ALA   8   4.454   4.246   1.701
   49   3HB   ALA   8          3HB       ALA   8   4.839   2.504   1.861
   50    H    HIS   9           H        HIS   9   2.325   3.775   4.460
   51    HA   HIS   9           HA       HIS   9   1.990   6.720   4.822
   52   1HB   HIS   9          1HB       HIS   9   0.492   4.283   5.891
   53   2HB   HIS   9          2HB       HIS   9  -0.142   5.908   5.950
   54    HD1  HIS   9           HD1      HIS   9  -1.468   3.244   4.554
   55    HD2  HIS   9           HD2      HIS   9   0.713   6.292   2.484
   56    HE1  HIS   9           HE1      HIS   9  -2.318   3.361   2.066
   57    H    ALA  10           H        ALA  10   2.181   4.550   7.881
   58    HA   ALA  10           HA       ALA  10   3.222   6.265   9.530
   59   1HB   ALA  10          1HB       ALA  10   4.383   3.448   8.845
   60   2HB   ALA  10          2HB       ALA  10   2.923   3.734   9.818
   61   3HB   ALA  10          3HB       ALA  10   4.522   4.235  10.425
   62    H    LYS  11           H        LYS  11   5.389   4.950   7.018
   63    HA   LYS  11           HA       LYS  11   7.907   6.198   8.045
   64   1HB   LYS  11          1HB       LYS  11   7.878   4.313   6.398
   65   2HB   LYS  11          2HB       LYS  11   7.155   5.354   5.189
   66   1HG   LYS  11          1HG       LYS  11   9.493   5.181   4.635
   67   2HG   LYS  11          2HG       LYS  11   9.227   6.814   5.178
   68   1HD   LYS  11          2HD       LYS  11   9.997   5.300   7.588
   69   2HD   LYS  11          1HD       LYS  11  10.958   4.650   6.300
   70   1HE   LYS  11          2HE       LYS  11  12.319   6.380   7.189
   71   2HE   LYS  11          1HE       LYS  11  11.695   7.115   5.707
   72   1HZ   LYS  11          1HZ       LYS  11   9.848   8.164   7.272
   73   2HZ   LYS  11          2HZ       LYS  11  11.363   8.633   7.780
   74   3HZ   LYS  11          3HZ       LYS  11  10.591   7.477   8.522
   75    H    ALA  12           H        ALA  12   5.574   7.358   5.699
   76    HA   ALA  12           HA       ALA  12   6.670  10.066   5.332
   77   1HB   ALA  12          1HB       ALA  12   3.839   8.852   4.913
   78   2HB   ALA  12          2HB       ALA  12   4.302  10.473   4.368
   79   3HB   ALA  12          3HB       ALA  12   5.117   9.051   3.684
   80    H    ALA  13           H        ALA  13   3.613   9.369   7.177
   81    HA   ALA  13           HA       ALA  13   3.477  11.634   8.920
   82   1HB   ALA  13          1HB       ALA  13   1.743   9.819   8.553
   83   2HB   ALA  13          2HB       ALA  13   2.089  10.021  10.285
   84   3HB   ALA  13          3HB       ALA  13   2.790   8.652   9.402
   85    H    GLU  14           H        GLU  14   5.978   9.495   9.005
   86    HA   GLU  14           HA       GLU  14   6.729   9.888  12.000
   87   1HB   GLU  14          2HB       GLU  14   6.956   7.626  11.349
   88   2HB   GLU  14          1HB       GLU  14   7.730   7.986   9.836
   89   1HG   GLU  14          1HG       GLU  14   9.394   8.916  12.196
   90   2HG   GLU  14          2HG       GLU  14   9.053   7.193  12.213
   91    H    ALA  15           H        ALA  15   8.394  10.181   8.821
   92    HA   ALA  15           HA       ALA  15   9.767  12.798   9.764
   93   1HB   ALA  15          1HB       ALA  15  11.053  11.000   8.627
   94   2HB   ALA  15          2HB       ALA  15   9.938  11.094   7.202
   95   3HB   ALA  15          3HB       ALA  15  10.967  12.491   7.628
   96    H    GLY  16           H        GLY  16   7.075  12.517   9.159
   97   1HA   GLY  16          2HA       GLY  16   5.051  13.344   8.410
   98   2HA   GLY  16          1HA       GLY  16   5.575  14.930   8.783
   99    H    CYS  17           H        CYS  17   6.015  12.649   6.831
  100    HA   CYS  17           HA       CYS  17   5.980  11.903   4.615
  101   1HB   CYS  17          1HB       CYS  17   3.954  13.294   4.038
  102   2HB   CYS  17          2HB       CYS  17   4.976  14.706   3.695
  103   1HN   NH2  18          1HN       NH2  18   7.264  15.144   5.160
  104   2HN   NH2  18          2HN       NH2  18   8.829  14.876   4.360
  105   1H    ACE   0          1H        ACE   0  -9.922   0.900  -5.805
  106   2H    ACE   0          2H        ACE   0 -10.993  -0.191  -4.860
  107   3H    ACE   0          3H        ACE   0 -11.246   1.574  -4.820
  108    H    CYS   1           H        CYS   1  -8.012   0.313  -2.564
  109    HA   CYS   1           HA       CYS   1  -8.945  -1.623  -4.821
  110   1HB   CYS   1          2HB       CYS   1  -7.637  -2.043  -2.513
  111   2HB   CYS   1          1HB       CYS   1  -6.834  -2.711  -3.917
  112    H    GLY   2           H        GLY   2  -6.891   1.244  -4.999
  113   1HA   GLY   2          1HA       GLY   2  -4.867   1.110  -6.731
  114   2HA   GLY   2          2HA       GLY   2  -6.008   0.398  -7.848
  115    H    ALA   3           H        ALA   3  -8.223   1.964  -7.757
  116    HA   ALA   3           HA       ALA   3  -7.251   4.558  -8.984
  117   1HB   ALA   3          1HB       ALA   3 -10.047   3.256  -8.771
  118   2HB   ALA   3          2HB       ALA   3  -8.907   3.100 -10.150
  119   3HB   ALA   3          3HB       ALA   3  -9.616   4.688  -9.746
  120    H    GLU   4           H        GLU   4  -9.677   3.841  -6.231
  121    HA   GLU   4           HA       GLU   4  -9.523   6.592  -5.347
  122   1HB   GLU   4          1HB       GLU   4 -10.409   4.086  -3.943
  123   2HB   GLU   4          2HB       GLU   4 -10.342   5.643  -3.136
  124   1HG   GLU   4          1HG       GLU   4 -12.124   4.941  -5.561
  125   2HG   GLU   4          2HG       GLU   4 -12.652   5.386  -3.952
  126    H    ALA   5           H        ALA   5  -7.306   4.084  -4.757
  127    HA   ALA   5           HA       ALA   5  -5.370   5.616  -2.919
  128   1HB   ALA   5          1HB       ALA   5  -4.940   3.143  -3.544
  129   2HB   ALA   5          2HB       ALA   5  -3.576   4.220  -4.043
  130   3HB   ALA   5          3HB       ALA   5  -4.713   3.645  -5.241
  131    H    ALA   6           H        ALA   6  -5.607   5.302  -6.603
  132    HA   ALA   6           HA       ALA   6  -3.404   6.920  -7.125
  133   1HB   ALA   6          1HB       ALA   6  -5.975   6.525  -8.752
  134   2HB   ALA   6          2HB       ALA   6  -4.523   5.478  -8.745
  135   3HB   ALA   6          3HB       ALA   6  -4.442   7.145  -9.407
  136    H    LYS   7           H        LYS   7  -6.849   7.807  -7.192
  137    HA   LYS   7           HA       LYS   7  -7.061  10.692  -7.314
  138   1HB   LYS   7          1HB       LYS   7  -8.886   8.877  -7.413
  139   2HB   LYS   7          2HB       LYS   7  -8.536   8.444  -5.778
  140   1HG   LYS   7          1HG       LYS   7 -10.300   9.495  -5.183
  141   2HG   LYS   7          2HG       LYS   7  -9.372  10.968  -5.184
  142   1HD   LYS   7          1HD       LYS   7 -10.368  11.764  -7.213
  143   2HD   LYS   7          2HD       LYS   7 -10.651  10.139  -7.850
  144   1HE   LYS   7          1HE       LYS   7 -12.435   9.692  -6.108
  145   2HE   LYS   7          2HE       LYS   7 -12.243  11.312  -5.455
  146   1HZ   LYS   7          1HZ       LYS   7 -13.001  10.647  -8.306
  147   2HZ   LYS   7          2HZ       LYS   7 -12.840  12.196  -7.764
  148   3HZ   LYS   7          3HZ       LYS   7 -14.053  11.221  -7.186
  149    H    ALA   8           H        ALA   8  -6.858   8.787  -4.181
  150    HA   ALA   8           HA       ALA   8  -6.395  10.932  -2.308
  151   1HB   ALA   8          1HB       ALA   8  -4.962   8.238  -2.383
  152   2HB   ALA   8          2HB       ALA   8  -5.199   9.338  -1.003
  153   3HB   ALA   8          3HB       ALA   8  -6.621   8.523  -1.753
  154    H    HIS   9           H        HIS   9  -4.093   9.378  -4.602
  155    HA   HIS   9           HA       HIS   9  -1.545  10.460  -3.358
  156   1HB   HIS   9          2HB       HIS   9  -2.198   8.870  -5.871
  157   2HB   HIS   9          1HB       HIS   9  -0.583   9.331  -5.351
  158    HD1  HIS   9           HD1      HIS   9  -1.052   6.364  -5.653
  159    HD2  HIS   9           HD2      HIS   9  -1.890   8.540  -2.055
  160    HE1  HIS   9           HE1      HIS   9  -1.151   4.658  -3.658
  161    H    ALA  10           H        ALA  10  -3.158  11.216  -6.559
  162    HA   ALA  10           HA       ALA  10  -2.188  13.779  -7.013
  163   1HB   ALA  10          1HB       ALA  10  -5.107  12.695  -7.240
  164   2HB   ALA  10          2HB       ALA  10  -4.463  14.048  -8.179
  165   3HB   ALA  10          3HB       ALA  10  -3.820  12.404  -8.428
  166    H    LYS  11           H        LYS  11  -4.825  13.126  -4.745
  167    HA   LYS  11           HA       LYS  11  -5.465  16.007  -4.026
  168   1HB   LYS  11          2HB       LYS  11  -7.159  14.268  -3.851
  169   2HB   LYS  11          1HB       LYS  11  -6.178  13.276  -2.795
  170   1HG   LYS  11          1HG       LYS  11  -6.772  16.094  -1.782
  171   2HG   LYS  11          2HG       LYS  11  -8.178  15.071  -1.953
  172   1HD   LYS  11          2HD       LYS  11  -7.391  13.388  -0.410
  173   2HD   LYS  11          1HD       LYS  11  -5.716  13.907  -0.499
  174   1HE   LYS  11          2HE       LYS  11  -6.124  15.987   0.733
  175   2HE   LYS  11          1HE       LYS  11  -7.875  15.760   0.705
  176   1HZ   LYS  11          1HZ       LYS  11  -6.043  14.515   2.617
  177   2HZ   LYS  11          2HZ       LYS  11  -6.619  13.335   1.790
  178   3HZ   LYS  11          3HZ       LYS  11  -7.668  14.271   2.553
  179    H    ALA  12           H        ALA  12  -3.642  13.471  -2.474
  180    HA   ALA  12           HA       ALA  12  -2.348  15.098  -0.406
  181   1HB   ALA  12          1HB       ALA  12  -2.499  12.585  -0.408
  182   2HB   ALA  12          2HB       ALA  12  -1.326  12.516  -1.750
  183   3HB   ALA  12          3HB       ALA  12  -0.849  13.155  -0.159
  184    H    ALA  13           H        ALA  13  -0.356  13.977  -3.199
  185    HA   ALA  13           HA       ALA  13   1.454  15.950  -3.660
  186   1HB   ALA  13          1HB       ALA  13   0.951  14.036  -5.180
  187   2HB   ALA  13          2HB       ALA  13  -0.447  14.916  -5.839
  188   3HB   ALA  13          3HB       ALA  13   1.208  15.534  -6.114
  189    H    GLU  14           H        GLU  14  -1.748  16.750  -3.972
  190    HA   GLU  14           HA       GLU  14  -1.433  19.702  -4.760
  191   1HB   GLU  14          1HB       GLU  14  -3.365  18.712  -5.661
  192   2HB   GLU  14          2HB       GLU  14  -3.796  17.830  -4.238
  193   1HG   GLU  14          1HG       GLU  14  -4.009  20.831  -3.863
  194   2HG   GLU  14          2HG       GLU  14  -5.049  20.160  -5.103
  195    H    ALA  15           H        ALA  15  -3.168  18.487  -1.846
  196    HA   ALA  15           HA       ALA  15  -1.736  20.547  -0.133
  197   1HB   ALA  15          1HB       ALA  15  -4.092  18.658   0.494
  198   2HB   ALA  15          2HB       ALA  15  -3.535  20.012   1.519
  199   3HB   ALA  15          3HB       ALA  15  -4.201  20.329  -0.096
  200    H    GLY  16           H        GLY  16  -1.735  17.102  -0.116
  201   1HA   GLY  16          2HA       GLY  16   0.020  16.668   2.362
  202   2HA   GLY  16          1HA       GLY  16  -0.807  15.417   1.414
  203    H    CYS  17           HN       CYS  17   0.603  14.184   0.492
  204    HA   CYS  17           HA       CYS  17   2.170  15.302  -1.701
  205   1HB   CYS  17          1HB       CYS  17   4.434  14.334  -0.905
  206   2HB   CYS  17          2HB       CYS  17   3.824  15.381   0.392
  207   1HN   NH2  18          1HN       NH2  18   2.250  11.903  -3.103
  208   2HN   NH2  18          2HN       NH2  18   3.009  13.573  -3.235
  209    HA   PC3  20           HA       PC3  20   1.545   9.176   0.855
  210    HB   PC3  20           HB       PC3  20   2.517   3.366  -1.745
  211    HC   PC3  20           HC       PC3  20  -3.748   2.200  -1.356
  212    HD   PC3  20           HD       PC3  20  -4.771   8.113   0.962
  213   1H8   PC3  20          1H8       PC3  20   4.613   4.155  -1.122
  214   2H8   PC3  20          2H8       PC3  20   4.640   5.384  -2.418
  215   3H8   PC3  20          3H8       PC3  20   5.414   5.716  -0.849
  216   1H9   PC3  20          1H9       PC3  20  -0.992  11.845   2.158
  217   2H9   PC3  20          2H9       PC3  20   0.365  11.416   1.101
  218   3H9   PC3  20          3H9       PC3  20   0.290  10.782   2.759
  219   1H10  PC3  20          1H10      PC3  20  -6.825   7.301   0.556
  220   2H10  PC3  20          2H10      PC3  20  -7.196   5.803   1.445
  221   3H10  PC3  20          3H10      PC3  20  -7.570   5.939  -0.282
  222   1H11  PC3  20          1H11      PC3  20  -2.897   0.350  -1.988
  223   2H11  PC3  20          2H11      PC3  20  -1.406  -0.339  -2.688
  224   3H11  PC3  20          3H11      PC3  20  -2.348   0.853  -3.608
  225   1H12  PC3  20          1H12      PC3  20   4.319   8.809   0.207
  226   2H12  PC3  20          2H12      PC3  20   4.732   8.034  -1.301
  227   1H22  PC3  20          1H22      PC3  20   2.661  10.204  -0.845
  228   2H22  PC3  20          2H22      PC3  20   3.988  10.173  -1.955
  229   1H14  PC3  20          1H14      PC3  20  -3.130  11.658   1.595
  230   2H14  PC3  20          2H14      PC3  20  -4.213  10.723   0.614
  231   1H15  PC3  20          1H15      PC3  20  -5.072   9.544   2.763
  232   2H15  PC3  20          2H15      PC3  20  -3.960  10.551   3.704
  233   1H16  PC3  20          1H16      PC3  20  -7.276   3.536  -0.392
  234   2H16  PC3  20          2H16      PC3  20  -6.206   2.760  -1.524
  235   1H17  PC3  20          1H17      PC3  20  -5.001   1.653   0.581
  236   2H17  PC3  20          2H17      PC3  20  -6.312   2.322   1.545
  237   1H18  PC3  20          1H18      PC3  20   0.840   0.258  -3.289
  238   2H18  PC3  20          2H18      PC3  20   1.876   1.687  -3.405
  239   2H19  PC3  20          2H19      PC3  20   1.719  -0.247  -0.997
  240   1H19  PC3  20          1H19      PC3  20   3.063  -0.092  -2.125
  Start of MODEL   14
    1   1H    ACE   0          1H        ACE   0  -7.862  -3.766   5.770
    2   2H    ACE   0          2H        ACE   0  -6.951  -2.304   5.318
    3   3H    ACE   0          3H        ACE   0  -8.643  -2.522   4.762
    4    H    CYS   1           H        CYS   1  -7.054  -1.966   2.908
    5    HA   CYS   1           HA       CYS   1  -6.742  -4.589   1.166
    6   1HB   CYS   1          1HB       CYS   1  -8.190  -2.572   0.457
    7   2HB   CYS   1          2HB       CYS   1  -6.705  -1.611   0.298
    8    H    GLY   2           H        GLY   2  -4.430  -2.773   3.039
    9   1HA   GLY   2          2HA       GLY   2  -2.115  -3.668   1.377
   10   2HA   GLY   2          1HA       GLY   2  -2.460  -1.951   1.226
   11    H    ALA   3           H        ALA   3  -1.749  -4.445   3.757
   12    HA   ALA   3           HA       ALA   3  -0.827  -2.495   5.742
   13   1HB   ALA   3          1HB       ALA   3  -1.545  -4.778   6.278
   14   2HB   ALA   3          2HB       ALA   3   0.108  -4.459   6.865
   15   3HB   ALA   3          3HB       ALA   3  -0.129  -5.456   5.398
   16    H    GLU   4           H        GLU   4   1.020  -4.149   3.221
   17    HA   GLU   4           HA       GLU   4   3.662  -2.956   3.722
   18   1HB   GLU   4          2HB       GLU   4   3.099  -4.807   2.259
   19   2HB   GLU   4          1HB       GLU   4   2.345  -3.654   1.117
   20   1HG   GLU   4          1HG       GLU   4   4.604  -4.297   0.284
   21   2HG   GLU   4          2HG       GLU   4   4.658  -2.607   0.743
   22    H    ALA   5           H        ALA   5   1.004  -1.781   1.809
   23    HA   ALA   5           HA       ALA   5   1.938   1.043   1.099
   24   1HB   ALA   5          1HB       ALA   5  -0.921  -0.059   1.658
   25   2HB   ALA   5          2HB       ALA   5  -0.520   1.433   0.824
   26   3HB   ALA   5          3HB       ALA   5  -0.108  -0.143   0.079
   27    H    ALA   6           H        ALA   6  -0.099  -0.195   3.936
   28    HA   ALA   6           HA       ALA   6  -0.168   2.269   5.505
   29   1HB   ALA   6          1HB       ALA   6   0.129  -0.623   6.454
   30   2HB   ALA   6          2HB       ALA   6  -1.405   0.120   5.886
   31   3HB   ALA   6          3HB       ALA   6  -0.551   0.747   7.344
   32    H    LYS   7           H        LYS   7   2.395  -0.428   5.599
   33    HA   LYS   7           HA       LYS   7   4.169   0.923   7.541
   34   1HB   LYS   7          1HB       LYS   7   4.255  -1.499   6.736
   35   2HB   LYS   7          2HB       LYS   7   4.762  -0.953   5.155
   36   1HG   LYS   7          2HG       LYS   7   6.907   0.059   6.375
   37   2HG   LYS   7          1HG       LYS   7   6.344  -0.788   7.803
   38   1HD   LYS   7          2HD       LYS   7   7.897  -2.318   6.816
   39   2HD   LYS   7          1HD       LYS   7   6.322  -2.986   6.401
   40   1HE   LYS   7          2HE       LYS   7   6.531  -1.729   4.085
   41   2HE   LYS   7          1HE       LYS   7   8.171  -1.292   4.536
   42   1HZ   LYS   7          1HZ       LYS   7   8.670  -3.830   4.625
   43   2HZ   LYS   7          2HZ       LYS   7   7.053  -4.091   4.245
   44   3HZ   LYS   7          3HZ       LYS   7   7.900  -3.410   3.185
   45    H    ALA   8           H        ALA   8   4.247   1.221   3.954
   46    HA   ALA   8           HA       ALA   8   6.161   3.411   3.691
   47   1HB   ALA   8          1HB       ALA   8   3.655   2.858   2.079
   48   2HB   ALA   8          2HB       ALA   8   5.048   3.872   1.618
   49   3HB   ALA   8          3HB       ALA   8   5.267   2.098   1.852
   50    H    HIS   9           H        HIS   9   2.545   3.552   4.220
   51    HA   HIS   9           HA       HIS   9   2.260   6.520   4.421
   52   1HB   HIS   9          1HB       HIS   9   0.638   4.242   5.623
   53   2HB   HIS   9          2HB       HIS   9   0.106   5.904   5.435
   54    HD1  HIS   9           HD1      HIS   9  -1.672   3.617   4.275
   55    HD2  HIS   9           HD2      HIS   9   1.109   5.962   2.085
   56    HE1  HIS   9           HE1      HIS   9  -2.118   3.239   1.754
   57    H    ALA  10           H        ALA  10   2.219   4.483   7.588
   58    HA   ALA  10           HA       ALA  10   3.206   6.275   9.249
   59   1HB   ALA  10          1HB       ALA  10   4.409   4.262  10.296
   60   2HB   ALA  10          2HB       ALA  10   4.325   3.409   8.745
   61   3HB   ALA  10          3HB       ALA  10   2.828   3.782   9.628
   62    H    LYS  11           H        LYS  11   5.453   4.807   6.927
   63    HA   LYS  11           HA       LYS  11   7.875   6.181   8.099
   64   1HB   LYS  11          1HB       LYS  11   7.765   3.914   6.716
   65   2HB   LYS  11          2HB       LYS  11   7.815   4.915   5.288
   66   1HG   LYS  11          1HG       LYS  11   9.880   4.974   7.613
   67   2HG   LYS  11          2HG       LYS  11  10.038   3.911   6.246
   68   1HD   LYS  11          1HD       LYS  11  10.888   5.491   4.848
   69   2HD   LYS  11          2HD       LYS  11   9.712   6.704   5.233
   70   1HE   LYS  11          1HE       LYS  11  12.187   6.058   7.010
   71   2HE   LYS  11          2HE       LYS  11  12.123   7.338   5.799
   72   1HZ   LYS  11          1HZ       LYS  11  10.471   7.216   8.355
   73   2HZ   LYS  11          2HZ       LYS  11  11.438   8.369   7.985
   74   3HZ   LYS  11          3HZ       LYS  11  10.008   8.171   7.163
   75    H    ALA  12           H        ALA  12   5.830   6.838   5.304
   76    HA   ALA  12           HA       ALA  12   7.046   9.417   4.505
   77   1HB   ALA  12          1HB       ALA  12   5.633   8.083   2.932
   78   2HB   ALA  12          2HB       ALA  12   4.911   9.691   3.201
   79   3HB   ALA  12          3HB       ALA  12   4.220   8.263   4.005
   80    H    ALA  13           H        ALA  13   3.765   9.234   5.946
   81    HA   ALA  13           HA       ALA  13   3.321  11.514   7.411
   82   1HB   ALA  13          1HB       ALA  13   3.160   8.688   8.575
   83   2HB   ALA  13          2HB       ALA  13   2.201  10.099   9.105
   84   3HB   ALA  13          3HB       ALA  13   1.981   9.436   7.468
   85    H    GLU  14           H        GLU  14   5.813   9.435   8.433
   86    HA   GLU  14           HA       GLU  14   6.838  11.205  10.732
   87   1HB   GLU  14          1HB       GLU  14   6.843   8.853  11.211
   88   2HB   GLU  14          2HB       GLU  14   7.540   8.398   9.690
   89   1HG   GLU  14          1HG       GLU  14   9.398  10.108  11.381
   90   2HG   GLU  14          2HG       GLU  14   8.925   8.583  12.112
   91    H    ALA  15           H        ALA  15   8.937   9.731   8.312
   92    HA   ALA  15           HA       ALA  15  10.760  10.566   6.843
   93   1HB   ALA  15          1HB       ALA  15  11.219  11.350   9.173
   94   2HB   ALA  15          2HB       ALA  15  10.417  12.908   8.760
   95   3HB   ALA  15          3HB       ALA  15  11.880  12.396   7.857
   96    H    GLY  16           H        GLY  16   8.161  11.209   6.236
   97   1HA   GLY  16          2HA       GLY  16   8.317  13.013   3.751
   98   2HA   GLY  16          1HA       GLY  16   7.335  11.545   3.829
   99    H    CYS  17           H        CYS  17   5.395  12.527   3.492
  100    HA   CYS  17           HA       CYS  17   4.088  12.959   6.070
  101   1HB   CYS  17          2HB       CYS  17   2.842  15.141   4.838
  102   2HB   CYS  17          1HB       CYS  17   4.298  15.295   5.843
  103   1HN   NH2  18          1HN       NH2  18   2.748  11.407   5.922
  104   2HN   NH2  18          2HN       NH2  18   1.688  10.998   4.556
  105   1H    ACE   0          1H        ACE   0  -9.005   1.200  -6.338
  106   2H    ACE   0          2H        ACE   0 -10.495   0.357  -6.834
  107   3H    ACE   0          3H        ACE   0 -10.075   0.461  -5.107
  108    H    CYS   1           H        CYS   1  -7.405  -2.170  -5.812
  109    HA   CYS   1           HA       CYS   1  -7.841   0.396  -4.103
  110   1HB   CYS   1          1HB       CYS   1  -5.619  -1.744  -3.873
  111   2HB   CYS   1          2HB       CYS   1  -6.044  -0.496  -2.703
  112    H    GLY   2           H        GLY   2  -6.021  -0.202  -7.082
  113   1HA   GLY   2          2HA       GLY   2  -3.886   1.836  -6.521
  114   2HA   GLY   2          1HA       GLY   2  -4.181   1.079  -8.056
  115    H    ALA   3           H        ALA   3  -7.016   2.010  -8.296
  116    HA   ALA   3           HA       ALA   3  -6.572   4.865  -9.118
  117   1HB   ALA   3          1HB       ALA   3  -8.932   4.689  -9.864
  118   2HB   ALA   3          2HB       ALA   3  -7.979   3.290 -10.427
  119   3HB   ALA   3          3HB       ALA   3  -9.109   3.113  -9.042
  120    H    GLU   4           H        GLU   4  -8.594   3.393  -6.416
  121    HA   GLU   4           HA       GLU   4  -9.141   5.941  -5.180
  122   1HB   GLU   4          1HB       GLU   4  -8.907   3.123  -3.969
  123   2HB   GLU   4          2HB       GLU   4  -9.482   4.522  -3.075
  124   1HG   GLU   4          2HG       GLU   4 -10.911   3.228  -5.487
  125   2HG   GLU   4          1HG       GLU   4 -11.446   3.247  -3.814
  126    H    ALA   5           H        ALA   5  -6.337   3.974  -4.909
  127    HA   ALA   5           HA       ALA   5  -4.673   5.703  -3.008
  128   1HB   ALA   5          1HB       ALA   5  -2.756   4.632  -4.306
  129   2HB   ALA   5          2HB       ALA   5  -3.821   3.998  -5.491
  130   3HB   ALA   5          3HB       ALA   5  -3.900   3.343  -3.855
  131    H    ALA   6           H        ALA   6  -4.942   5.572  -6.720
  132    HA   ALA   6           HA       ALA   6  -3.061   7.508  -7.154
  133   1HB   ALA   6          1HB       ALA   6  -4.209   7.813  -9.376
  134   2HB   ALA   6          2HB       ALA   6  -5.630   6.947  -8.733
  135   3HB   ALA   6          3HB       ALA   6  -4.051   6.101  -8.863
  136    H    LYS   7           H        LYS   7  -6.586   7.997  -6.991
  137    HA   LYS   7           HA       LYS   7  -6.942  10.915  -7.000
  138   1HB   LYS   7          2HB       LYS   7  -8.664   9.030  -7.341
  139   2HB   LYS   7          1HB       LYS   7  -8.483   8.547  -5.685
  140   1HG   LYS   7          1HG       LYS   7  -9.307  11.429  -5.896
  141   2HG   LYS   7          2HG       LYS   7 -10.359  10.418  -6.843
  142   1HD   LYS   7          1HD       LYS   7  -9.805  10.250  -3.825
  143   2HD   LYS   7          2HD       LYS   7 -11.299  10.724  -4.589
  144   1HE   LYS   7          2HE       LYS   7 -10.132   7.862  -4.365
  145   2HE   LYS   7          1HE       LYS   7 -11.534   8.471  -3.557
  146   1HZ   LYS   7          1HZ       LYS   7 -11.394   8.173  -6.569
  147   2HZ   LYS   7          2HZ       LYS   7 -12.010   7.070  -5.559
  148   3HZ   LYS   7          3HZ       LYS   7 -12.772   8.515  -5.693
  149    H    ALA   8           H        ALA   8  -6.618   8.756  -4.046
  150    HA   ALA   8           HA       ALA   8  -6.371  10.842  -2.009
  151   1HB   ALA   8          1HB       ALA   8  -5.094   9.181  -0.793
  152   2HB   ALA   8          2HB       ALA   8  -6.520   8.415  -1.579
  153   3HB   ALA   8          3HB       ALA   8  -4.872   8.191  -2.256
  154    H    HIS   9           H        HIS   9  -4.016   9.659  -4.425
  155    HA   HIS   9           HA       HIS   9  -1.505  10.635  -3.030
  156   1HB   HIS   9          2HB       HIS   9  -2.118   9.254  -5.692
  157   2HB   HIS   9          1HB       HIS   9  -0.515   9.772  -5.228
  158    HD1  HIS   9           HD1      HIS   9  -0.354   6.918  -5.747
  159    HD2  HIS   9           HD2      HIS   9  -1.926   8.412  -2.026
  160    HE1  HIS   9           HE1      HIS   9  -0.305   5.003  -4.014
  161    H    ALA  10           H        ALA  10  -3.050  11.593  -6.232
  162    HA   ALA  10           HA       ALA  10  -2.196  14.215  -6.478
  163   1HB   ALA  10          1HB       ALA  10  -5.037  12.952  -6.822
  164   2HB   ALA  10          2HB       ALA  10  -4.480  14.405  -7.662
  165   3HB   ALA  10          3HB       ALA  10  -3.724  12.831  -8.011
  166    H    LYS  11           H        LYS  11  -4.855  13.230  -4.309
  167    HA   LYS  11           HA       LYS  11  -5.526  16.071  -3.586
  168   1HB   LYS  11          2HB       LYS  11  -7.216  14.167  -3.509
  169   2HB   LYS  11          1HB       LYS  11  -6.401  13.547  -2.084
  170   1HG   LYS  11          2HG       LYS  11  -8.482  14.889  -1.536
  171   2HG   LYS  11          1HG       LYS  11  -7.040  15.513  -0.741
  172   1HD   LYS  11          2HD       LYS  11  -6.802  17.336  -2.423
  173   2HD   LYS  11          1HD       LYS  11  -8.148  16.718  -3.373
  174   1HE   LYS  11          1HE       LYS  11  -9.742  17.268  -1.470
  175   2HE   LYS  11          2HE       LYS  11  -8.366  17.742  -0.442
  176   1HZ   LYS  11          1HZ       LYS  11  -9.327  19.777  -1.761
  177   2HZ   LYS  11          2HZ       LYS  11  -7.737  19.493  -2.057
  178   3HZ   LYS  11          3HZ       LYS  11  -8.719  19.063  -3.148
  179    H    ALA  12           H        ALA  12  -3.736  13.557  -1.971
  180    HA   ALA  12           HA       ALA  12  -2.670  15.140   0.262
  181   1HB   ALA  12          1HB       ALA  12  -2.531  12.665   0.157
  182   2HB   ALA  12          2HB       ALA  12  -0.892  13.363   0.326
  183   3HB   ALA  12          3HB       ALA  12  -1.437  12.742  -1.252
  184    H    ALA  13           H        ALA  13  -0.555  14.312  -2.498
  185    HA   ALA  13           HA       ALA  13   1.238  16.371  -2.783
  186   1HB   ALA  13          1HB       ALA  13   0.880  14.522  -4.390
  187   2HB   ALA  13          2HB       ALA  13  -0.557  15.344  -5.052
  188   3HB   ALA  13          3HB       ALA  13   1.063  16.068  -5.256
  189    H    GLU  14           H        GLU  14  -2.029  17.070  -3.295
  190    HA   GLU  14           HA       GLU  14  -1.695  20.065  -3.890
  191   1HB   GLU  14          2HB       GLU  14  -3.538  18.834  -4.994
  192   2HB   GLU  14          1HB       GLU  14  -4.156  18.272  -3.464
  193   1HG   GLU  14          1HG       GLU  14  -4.224  21.171  -3.242
  194   2HG   GLU  14          2HG       GLU  14  -4.703  20.833  -4.891
  195    H    ALA  15           H        ALA  15  -3.702  18.577  -1.293
  196    HA   ALA  15           HA       ALA  15  -2.825  20.717   0.670
  197   1HB   ALA  15          1HB       ALA  15  -5.228  20.155   0.326
  198   2HB   ALA  15          2HB       ALA  15  -4.750  19.882   2.016
  199   3HB   ALA  15          3HB       ALA  15  -4.954  18.493   0.915
  200    H    GLY  16           H        GLY  16  -2.322  17.305   0.537
  201   1HA   GLY  16          1HA       GLY  16  -0.875  16.928   3.212
  202   2HA   GLY  16          2HA       GLY  16  -1.328  15.669   2.039
  203    H    CYS  17           HN       CYS  17   0.634  14.833   1.562
  204    HA   CYS  17           HA       CYS  17   1.817  16.311  -0.692
  205   1HB   CYS  17          2HB       CYS  17   4.101  16.505   0.018
  206   2HB   CYS  17          1HB       CYS  17   3.224  17.015   1.455
  207   1HN   NH2  18          1HN       NH2  18   2.454  13.193   1.121
  208   2HN   NH2  18          2HN       NH2  18   2.722  12.347  -0.486
  209    HA   PC3  20           HA       PC3  20  -4.848   6.897   0.924
  210    HB   PC3  20           HB       PC3  20  -2.625   1.598  -1.973
  211    HC   PC3  20           HC       PC3  20   3.271   4.006  -1.692
  212    HD   PC3  20           HD       PC3  20   1.030   9.461   0.814
  213   1H8   PC3  20          1H8       PC3  20  -6.372   2.265  -1.552
  214   2H8   PC3  20          2H8       PC3  20  -5.413   1.305  -0.399
  215   3H8   PC3  20          3H8       PC3  20  -4.899   1.458  -2.106
  216   1H9   PC3  20          1H9       PC3  20  -4.271  10.470   2.006
  217   2H9   PC3  20          2H9       PC3  20  -4.236   9.134   3.178
  218   3H9   PC3  20          3H9       PC3  20  -5.167   8.972   1.682
  219   1H10  PC3  20          1H10      PC3  20   3.385   9.558   0.978
  220   2H10  PC3  20          2H10      PC3  20   4.791   8.839   0.178
  221   3H10  PC3  20          3H10      PC3  20   3.640   9.800  -0.774
  222   1H11  PC3  20          1H11      PC3  20   3.304   1.153  -1.676
  223   2H11  PC3  20          2H11      PC3  20   3.379   2.331  -3.018
  224   3H11  PC3  20          3H11      PC3  20   2.619   0.751  -3.272
  225   1H12  PC3  20          1H12      PC3  20  -6.718   5.653   0.442
  226   2H12  PC3  20          2H12      PC3  20  -7.162   4.034  -0.027
  227   1H22  PC3  20          1H22      PC3  20  -6.286   3.084   2.109
  228   2H22  PC3  20          2H22      PC3  20  -7.406   4.385   2.449
  229   1H14  PC3  20          1H14      PC3  20  -1.320  11.522   1.606
  230   2H14  PC3  20          2H14      PC3  20  -2.088  10.835   3.002
  231   1H15  PC3  20          1H15      PC3  20   0.903  10.899   2.420
  232   2H15  PC3  20          2H15      PC3  20   0.006  11.668   3.687
  233   1H16  PC3  20          1H16      PC3  20   5.478   7.110  -1.328
  234   2H16  PC3  20          2H16      PC3  20   5.116   5.409  -1.507
  235   1H17  PC3  20          1H17      PC3  20   4.331   7.643  -3.506
  236   2H17  PC3  20          2H17      PC3  20   5.584   6.440  -3.729
  237   1H18  PC3  20          1H18      PC3  20   0.349  -0.513  -2.660
  238   2H18  PC3  20          2H18      PC3  20  -1.350   0.031  -2.643
  239   2H19  PC3  20          2H19      PC3  20  -0.701  -0.226  -5.032
  240   1H19  PC3  20          1H19      PC3  20   0.787   0.687  -4.789