*HEADER    STRUCTURAL PROTEIN                      15-MAR-04   1SOP              
*TITLE     C-TERMINAL CYSTINE-RICH DOMAIN OF MINICOLLAGEN-I FROM HYDRA           
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: MINI-COLLAGEN;                                             
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: C-TERMINAL CYSTINE-RICH DOMAIN;                            
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: FMOC SOLID PHASE SYNTHESIS + OXIDATION. THE           
*SOURCE   4 SEQUENCE IS NATURALLY FOUND IN HYDRA SP.                             
*KEYWDS    COLLAGEN OXIDATIVE REFOLDING                                          
*EXPDTA    NMR, 10 STRUCTURES                                                    
*AUTHOR    A.G.MILBRADT, L.MORODER, C.RENNER                                     
*REVDAT   1   27-APR-04 1SOP    0                                                
!BIOSYM restraint 1
!
#remote_prochiral_center


#distance
1:VAL_8:HN   1:PRO_4:O  1.000 2.500 50.00 50.00 1000.00
1:GLN_10:HN   1:VAL_6:O  1.000 2.500 50.00 50.00 1000.00
1:VAL_12:HN   1:GLN_10:O  1.000 2.500 50.00 50.00 1000.00
1:CYS_15:HN   1:VAL_12:O  1.000 2.500 50.00 50.00 1000.00
1:CYS_19:HN   1:PRO_16:O  1.000 2.500 50.00 50.00 1000.00
!
#NOE_distance
1:CYS_3:HB2   1:CYS_3:HN            1.000  2.800  2.800 50.00 50.00 1000.00   0
1:CYS_3:HB1   1:CYS_3:HN          1.000  3.400  3.400 50.00 50.00 1000.00   0
1:CYS_3:HB2   1:CYS_3:HA          1.000  3.400  3.400 50.00 50.00 1000.00   0
1:CYS_3:HB1   1:CYS_3:HA          1.000  2.800  2.800 50.00 50.00 1000.00   0
1:PRO_4:HD2   1:CYS_3:HA         1.000  2.800  2.800 50.00 50.00 1000.00   0
1:PRO_4:HD1   1:CYS_3:HA         1.000  2.800  2.800 50.00 50.00 1000.00   0
1:PRO_16:HD1   1:CYS_3:HA         1.000  3.400  3.400 50.00 50.00 1000.00   0
1:PRO_4:HD1       1:CYS_3:HB1         1.000  4.000  4.000 50.00 50.00 1000.00   0
1:VAL_8:HG2*       1:CYS_3:HB1          1.000  5.100  4.000 50.00 50.00 1000.00   0
1:VAL_8:HG2*       1:CYS_3:HB2          1.000  5.100  4.000 50.00 50.00 1000.00   0
1:CYS_19:HB*   1:CYS_3:HB1           1.000  4.300  3.400 50.00 50.00 1000.00   0
1:CYS_19:HA   1:CYS_3:HB1           1.000  4.800  4.800 50.00 50.00 1000.00   0
1:PRO_2:HA   1:CYS_3:HN          1.000  2.300  2.300 50.00 50.00 1000.00   0
1:PRO_2:HB*   1:CYS_3:HN         1.000  4.300  3.400 50.00 50.00 1000.00   0
1:PRO_16:HG*   1:CYS_3:HN         1.000  4.900  4.000 50.00 50.00 1000.00   0
1:PRO_2:HD*   1:CYS_3:HN            1.000  4.900  4.000 50.00 50.00 1000.00   0
1:TYR_18:HE*      1:CYS_3:HN         1.000  6.200  4.000 50.00 50.00 1000.00   0
1:PRO_5:HD*   1:PRO_4:HA         1.000  3.200  2.300 50.00 50.00 1000.00   0
1:CYS_3:HB1   1:PRO_4:HD2         1.000  4.000  4.000 50.00 50.00 1000.00   0
1:CYS_7:HB1   1:PRO_4:HD1         1.000  3.400  3.400 50.00 50.00 1000.00   0
1:CYS_15:HA   1:PRO_4:HD1         1.000  4.800  4.800 50.00 50.00 1000.00   0
1:PRO_16:HD1   1:PRO_4:HD1         1.000  4.000  4.000 50.00 50.00 1000.00   0
1:CYS_7:HB1   1:PRO_4:HG*         1.000  4.900  4.000 50.00 50.00 1000.00   0
1:VAL_8:HG2*   1:PRO_5:HA  1.000  3.900  2.800 50.00 50.00 1000.00   0
1:PRO_4:HB2   1:PRO_5:HD*  1.000  4.300  3.400 50.00 50.00 1000.00   0
1:ALA_9:HB*   1:VAL_6:HA  1.000  4.500  3.400 50.00 50.00 1000.00   0
1:PRO_4:HA   1:VAL_6:HN  1.000  4.800  4.800 50.00 50.00 1000.00   0
1:PRO_4:HB2   1:VAL_6:HN  1.000  4.000  4.000 50.00 50.00 1000.00   0
1:PRO_4:HB1   1:VAL_6:HN  1.000  3.400  3.400 50.00 50.00 1000.00   0
1:PRO_5:HA   1:VAL_6:HN  1.000  4.000  3.400 50.00 50.00 1000.00   0
1:PRO_5:HB*   1:VAL_6:HN  1.000  4.300  3.400 50.00 50.00 1000.00   0
1:PRO_5:HD*   1:VAL_6:HN  1.000  4.300  3.400 50.00 50.00 1000.00   0
1:VAL_6:HB   1:VAL_6:HA  1.000  2.800  2.800 50.00 50.00 1000.00   0
1:VAL_6:HA   1:VAL_6:HN  1.000  3.400  3.400 50.00 50.00 1000.00   0
1:VAL_6:HB   1:VAL_6:HN  1.000  2.800  2.800 50.00 50.00 1000.00   0
1:CYS_7:HN   1:VAL_6:HN  1.000  3.400  3.400 50.00 50.00 1000.00   0
1:VAL_8:HN   1:VAL_6:HN  1.000  4.000  4.000 50.00 50.00 1000.00   0
1:GLN_10:HB*   1:CYS_7:HA  1.000  4.300  3.400 50.00 50.00 1000.00   0
1:GLN_10:HG*   1:CYS_7:HA  1.000  4.300  3.400 50.00 50.00 1000.00   0
1:CYS_11:HA   1:CYS_7:HA  1.000  3.400  3.400 50.00 50.00 1000.00   0
!1:VAL_12:HG2*   1:CYS_7:HA  1.000  5.100  4.000 50.00 50.00 1000.00   0
!1:VAL_12:HG1*   1:CYS_7:HA  1.000  4.500  3.400 50.00 50.00 1000.00   0
!1:PRO_4:HB1   1:CYS_7:HB1  1.000  4.000  4.000 50.00 50.00 1000.00   0
1:PRO_4:HB1   1:CYS_7:HN  1.000  4.000  4.000 50.00 50.00 1000.00   0
1:PRO_4:HG*   1:CYS_7:HN  1.000  5.700  4.800 50.00 50.00 1000.00   0
1:VAL_6:HA   1:CYS_7:HN  1.000  4.000  4.000 50.00 50.00 1000.00   0
1:VAL_6:HB   1:CYS_7:HN  1.000  4.900  4.900 50.00 50.00 1000.00   0
1:VAL_6:HG*   1:CYS_7:HN  1.000  5.800  3.400 50.00 50.00 1000.00   0
1:VAL_8:HN   1:CYS_7:HN  1.000  3.400  3.400 50.00 50.00 1000.00   0
1:PRO_5:HA   1:VAL_8:HN  1.000  3.400  3.400 50.00 50.00 1000.00   0
1:VAL_6:HA   1:VAL_8:HN  1.000  4.000  4.000 50.00 50.00 1000.00   0
1:CYS_7:HA   1:VAL_8:HN  1.000  3.400  3.400 50.00 50.00 1000.00   0
1:CYS_7:HB1   1:VAL_8:HN  1.000  3.400  3.400 50.00 50.00 1000.00   0
1:CYS_7:HB2   1:VAL_8:HN  1.000  4.000  4.000 50.00 50.00 1000.00   0
1:VAL_8:HB   1:VAL_8:HN  1.000  2.800  2.800 50.00 50.00 1000.00   0
1:VAL_8:HA   1:VAL_8:HN  1.000  3.400  3.400 50.00 50.00 1000.00   0
1:VAL_8:HG2*   1:VAL_8:HN  1.000  3.900  2.800 50.00 50.00 1000.00   0
1:VAL_6:HA   1:ALA_9:HN  1.000  4.000  4.000 50.00 50.00 1000.00   0
1:VAL_8:HA   1:ALA_9:HN  1.000  3.400  3.400 50.00 50.00 1000.00   0
1:VAL_8:HB   1:ALA_9:HN  1.000  4.900  4.900 50.00 50.00 1000.00   0
1:VAL_8:HG1*   1:ALA_9:HN  1.000  5.100  4.000 50.00 50.00 1000.00   0
1:VAL_8:HN   1:ALA_9:HN  1.000  3.400  3.400 50.00 50.00 1000.00   0
1:VAL_12:HG1*   1:GLN_10:HB*  1.000  5.400  3.400 50.00 50.00 1000.00   0
1:VAL_12:HG2*   1:GLN_10:HB*  1.000  5.400  3.400 50.00 50.00 1000.00   0
1:VAL_6:HA   1:GLN_10:HN  1.000  4.900  4.900 50.00 50.00 1000.00   0
1:CYS_7:HA   1:GLN_10:HN  1.000  3.400  3.400 50.00 50.00 1000.00   0
1:VAL_8:HN   1:GLN_10:HN  1.000  4.000  4.000 50.00 50.00 1000.00   0
1:ALA_9:HB*   1:GLN_10:HN  1.000  3.900  2.800 50.00 50.00 1000.00   0
1:GLN_10:HA   1:GLN_10:HN  1.000  2.800  2.800 50.00 50.00 1000.00   0
1:GLN_10:HB*   1:GLN_10:HN  1.000  3.700  2.800 50.00 50.00 1000.00   0
1:CYS_11:HN   1:GLN_10:HN  1.000  4.000  4.000 50.00 50.00 1000.00   0
1:CYS_15:HB1   1:CYS_11:HA  1.000  4.000  4.000 50.00 50.00 1000.00   0
1:VAL_12:HG1*   1:CYS_11:HA  1.000  4.500  3.400 50.00 50.00 1000.00   0
1:VAL_12:HG2*   1:CYS_11:HA  1.000  4.500  3.400 50.00 50.00 1000.00   0
1:PRO_21:HD1   1:CYS_11:HB*  1.000  5.800  4.000 50.00 50.00 1000.00   0
1:GLN_10:HA   1:CYS_11:HN  1.000  2.300  2.300 50.00 50.00 1000.00   0
1:GLN_10:HB*   1:CYS_11:HN  1.000  4.300  3.400 50.00 50.00 1000.00   0
1:VAL_12:HG1*   1:VAL_12:HA  1.000  3.900  2.800 50.00 50.00 1000.00   0
1:VAL_12:HG2*   1:VAL_12:HA  1.000  5.100  4.000 50.00 50.00 1000.00   0
1:CYS_15:HB1   1:VAL_12:HG2*  1.000  5.100  4.000 50.00 50.00 1000.00   0
1:CYS_15:HB2   1:VAL_12:HG2*  1.000  4.500  3.400 50.00 50.00 1000.00   0
1:CYS_7:HA   1:VAL_12:HN  1.000  4.000  4.000 50.00 50.00 1000.00   0
1:GLN_10:HA   1:VAL_12:HN  1.000  4.800  4.800 50.00 50.00 1000.00   0
1:GLN_10:HB*   1:VAL_12:HN  1.000  4.900  4.000 50.00 50.00 1000.00   0
1:CYS_11:HA   1:VAL_12:HN  1.000  2.300  2.300 50.00 50.00 1000.00   0
1:CYS_11:HB*   1:VAL_12:HN  1.000  4.300  3.400 50.00 50.00 1000.00   0
1:VAL_12:HA   1:VAL_12:HN  1.000 2.800  2.800 50.00 50.00 1000.00   0
1:VAL_12:HB       1:VAL_12:HN  1.000 4.000  4.000 50.00 50.00 1000.00   0
1:CYS_15:HB1   1:VAL_12:HN  1.000 4.800  4.800 50.00 50.00 1000.00   0 
1:CYS_15:HN   1:VAL_12:HN  1.000 4.800  4.800 50.00 50.00 1000.00   0
1:VAL_12:HA   1:PRO_13:HD2  1.000 2.300  2.300 50.00 50.00 1000.00   0
1:VAL_12:HA   1:PRO_13:HD1  1.000 2.800  2.800 50.00 50.00 1000.00   0
1:VAL_12:HB   1:PRO_13:HD1  1.000 2.300  2.300 50.00 50.00 1000.00   0
1:VAL_12:HB   1:PRO_13:HD2  1.000 2.800  2.800 50.00 50.00 1000.00   0
1:VAL_12:HG2*   1:PRO_13:HD1  1.000 5.100  4.000 50.00 50.00 1000.00   0
1:VAL_12:HG1*   1:PRO_13:HD2  1.000 4.500  3.400 50.00 50.00 1000.00   0
!1:CYS_20:HA   1:PRO_13:HD*  1.000 4.900  4.000 50.00 50.00 1000.00   0
1:VAL_12:HG2*   1:THR_14:HB  1.000 5.100  4.000 50.00 50.00 1000.00   0
1:VAL_12:HB   1:THR_14:HN  1.000 4.000  4.000 50.00 50.00 1000.00   0
1:VAL_12:HA   1:THR_14:HN  1.000 4.900  4.900 50.00 50.00 1000.00   0
1:PRO_13:HA   1:THR_14:HN  1.000 3.400  3.400 50.00 50.00 1000.00   0
1:PRO_13:HB1   1:THR_14:HN  1.000 3.400  3.400 50.00 50.00 1000.00   0
1:PRO_13:HB2   1:THR_14:HN  1.000 4.800  4.800 50.00 50.00 1000.00   0
1:PRO_13:HD2   1:THR_14:HN  1.000 4.800  4.800 50.00 50.00 1000.00   0
1:PRO_13:HD1   1:THR_14:HN  1.000 3.400  3.400 50.00 50.00 1000.00   0
1:CYS_15:HN   1:THR_14:HN  1.000 2.800  2.800 50.00 50.00 1000.00   0
1:CYS_15:HA   1:CYS_15:HB1  1.000 2.800  2.800 50.00 50.00 1000.00   0
1:CYS_15:HA   1:CYS_15:HB2  1.000 2.800  2.800 50.00 50.00 1000.00   0
1:CYS_7:HA   1:CYS_15:HB1  1.000 4.800  4.800 50.00 50.00 1000.00   0
!1:CYS_7:HB*   1:CYS_15:HB1  1.000 4.300  3.400 50.00 50.00 1000.00   0
1:PRO_16:HD2   1:CYS_15:HB1  1.000 3.400  3.400 50.00 50.00 1000.00   0
1:PRO_16:HD1   1:CYS_15:HB1  1.000 2.800  2.800 50.00 50.00 1000.00   0
1:VAL_12:HG2*   1:CYS_15:HN  1.000 3.500  3.400 50.00 50.00 1000.00   0
1:VAL_12:HG1*   1:CYS_15:HN  1.000 5.900  4.800 50.00 50.00 1000.00   0
!1:VAL_12:HB   1:CYS_15:HN  1.000 4.800  4.800 50.00 50.00 1000.00   0
1:PRO_13:HA   1:CYS_15:HN  1.000 3.400  3.400 50.00 50.00 1000.00   0
1:THR_14:HA   1:CYS_15:HN  1.000 3.400  3.400 50.00 50.00 1000.00   0
1:THR_14:HB   1:CYS_15:HN  1.000 4.800  4.800 50.00 50.00 1000.00   0
1:THR_14:HG2*   1:CYS_15:HN  1.000 5.100  4.000 50.00 50.00 1000.00   0
1:CYS_15:HA   1:CYS_15:HN  1.000 3.400  3.400 50.00 50.00 1000.00   0
1:CYS_15:HB1   1:CYS_15:HN  1.000 3.400  3.400 50.00 50.00 1000.00   0
1:CYS_15:HB2   1:CYS_15:HN  1.000 2.800  2.800 50.00 50.00 1000.00   0
1:PRO_4:HG*   1:PRO_16:HD1  1.000 4.300  3.400 50.00 50.00 1000.00   0
1:CYS_15:HA   1:PRO_16:HD1  1.000 2.300  2.300 50.00 50.00 1000.00   0
1:CYS_15:HA   1:PRO_16:HD2  1.000 2.300  2.300 50.00 50.00 1000.00   0
1:CYS_19:HB*   1:PRO_16:HD1  1.000 4.300  3.400 50.00 50.00 1000.00   0
1:PRO_16:HA   1:GLN_17:HN  1.000 2.300  2.300 50.00 50.00 1000.00   0
1:PRO_16:HB1   1:GLN_17:HN  1.000 4.000  4.000 50.00 50.00 1000.00   0
1:PRO_16:HB2   1:GLN_17:HN  1.000 3.400  3.400 50.00 50.00 1000.00   0
1:GLN_17:HA   1:GLN_17:HN  1.000 2.800  2.800 50.00 50.00 1000.00   0
1:TYR_18:HN   1:GLN_17:HN  1.000 3.400  3.400 50.00 50.00 1000.00   0
1:PRO_2:HG*   1:TYR_18:HD*  1.000 7.100  4.000 50.00 50.00 1000.00   0
1:PRO_16:HB1   1:TYR_18:HD*  1.000 6.200  4.000 50.00 50.00 1000.00   0
1:PRO_16:HB2   1:TYR_18:HD*  1.000 5.600  3.400 50.00 50.00 1000.00   0
1:TYR_18:HB1   1:TYR_18:HD*  1.000 4.500  2.300 50.00 50.00 1000.00   0
1:TYR_18:HB2   1:TYR_18:HD*  1.000 4.500  2.300 50.00 50.00 1000.00   0
1:TYR_18:HA   1:TYR_18:HD*  1.000 5.600  3.400 50.00 50.00 1000.00   0
1:CYS_19:HA   1:TYR_18:HD*  1.000 6.200  4.000 50.00 50.00 1000.00   0
1:PRO_2:HA   1:TYR_18:HE*  1.000 7.000  4.800 50.00 50.00 1000.00   0
1:PRO_2:HG*   1:TYR_18:HE*  1.000 6.500  3.400 50.00 50.00 1000.00   0
1:PRO_16:HA   1:TYR_18:HE*  1.000 7.000  4.800 50.00 50.00 1000.00   0
1:PRO_16:HB1   1:TYR_18:HE*  1.000 5.600  3.400 50.00 50.00 1000.00   0
1:PRO_16:HB2   1:TYR_18:HE*  1.000 5.000  2.800 50.00 50.00 1000.00   0
1:PRO_16:HA   1:TYR_18:HN  1.000 4.800  4.800 50.00 50.00 1000.00   0
1:PRO_16:HB1   1:TYR_18:HN  1.000 3.400  3.400 50.00 50.00 1000.00   0
1:GLN_17:HA   1:TYR_18:HN  1.000 3.400  3.400 50.00 50.00 1000.00   0
1:GLN_17:HB*   1:TYR_18:HN  1.000 4.300  3.400 50.00 50.00 1000.00   0
1:TYR_18:HA   1:TYR_18:HN  1.000 3.400  3.400 50.00 50.00 1000.00   0
1:TYR_18:HB1   1:TYR_18:HN  1.000 3.400  3.400 50.00 50.00 1000.00   0
1:TYR_18:HB2   1:TYR_18:HN  1.000 3.400  3.400 50.00 50.00 1000.00   0
1:CYS_19:HN   1:TYR_18:HN  1.000 2.800  2.800 50.00 50.00 1000.00   0
1:PRO_16:HD2   1:CYS_19:HB*  1.000 4.300  3.400 50.00 50.00 1000.00   0
1:PRO_16:HB1   1:CYS_19:HN  1.000 3.400  3.400 50.00 50.00 1000.00   0
1:PRO_16:HB2   1:CYS_19:HN  1.000 4.800  4.800 50.00 50.00 1000.00   0
1:PRO_16:HD1   1:CYS_19:HN  1.000 4.800  4.800 50.00 50.00 1000.00   0
1:GLN_17:HA   1:CYS_19:HN  1.000 3.400  3.400 50.00 50.00 1000.00   0
1:GLN_17:HN   1:CYS_19:HN  1.000 4.000  4.000 50.00 50.00 1000.00   0
1:TYR_18:HB1   1:CYS_19:HN  1.000 4.800  4.800 50.00 50.00 1000.00   0
1:CYS_19:HB*   1:CYS_19:HN  1.000 3.200  2.300 50.00 50.00 1000.00   0
1:CYS_19:HA   1:CYS_19:HN  1.000 2.800  2.800 50.00 50.00 1000.00   0
1:PRO_21:HD2   1:CYS_20:HA   1.000 2.300  2.300 50.00 50.00 1000.00   0
1:PRO_21:HD1   1:CYS_20:HA   1.000 2.300  2.300 50.00 50.00 1000.00   0
1:PRO_21:HD1   1:CYS_20:HB*   1.000 3.700  2.800 50.00 50.00 1000.00   0
1:GLN_17:HA   1:CYS_20:HN  1.000 3.400  3.400 50.00 50.00 1000.00   0
1:GLN_17:HA   1:CYS_20:HB*  1.000 4.300  3.400 50.00 50.00 1000.00   0
1:CYS_19:HA   1:CYS_20:HN  1.000 3.400  3.400 50.00 50.00 1000.00   0
1:CYS_19:HB*   1:CYS_20:HN  1.000 4.300  3.400 50.00 50.00 1000.00   0
1:CYS_19:HN   1:CYS_20:HN  1.000 3.400  3.400 50.00 50.00 1000.00   0
!1:TYR_18:HN   1:CYS_20:HN  1.000 4.000  4.000 50.00 50.00 1000.00   0
1:PRO_21:HA   1:ALA_22:HN  1.000 2.300  2.300 50.00 50.00 1000.00   0
1:PRO_21:HB1   1:ALA_22:HN  1.000 3.400  3.400 50.00 50.00 1000.00   0
1:PRO_21:HB2   1:ALA_22:HN  1.000 3.400  3.400 50.00 50.00 1000.00   0
1:PRO_21:HD1   1:ALA_22:HN  1.000 4.000  4.000 50.00 50.00 1000.00   0
1:LYS+_23:HN   1:ALA_22:HN  1.000 3.400  3.400 50.00 50.00 1000.00   0
1:PRO_21:HB2   1:LYS+_23:HN  1.000 4.000  4.000 50.00 50.00 1000.00   0
1:ALA_22:HA   1:LYS+_23:HN  1.000 2.300  2.300 50.00 50.00 1000.00   0
1:ALA_22:HB*   1:LYS+_23:HN  1.000 3.900  2.800 50.00 50.00 1000.00   0
1:LYS+_23:HA   1:ARG+_24:HN  1.000 2.800  2.800 50.00 50.00 1000.00   0
1:ARG+_24:HA   1:LYS+_25:HN  1.000 2.300  2.300 50.00 50.00 1000.00   0
1:ARG+_24:HN   1:LYS+_25:HN  1.000 4.900  4.900 50.00 50.00 1000.00   0
!
#mixing_times
-9.990000E+02 

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    ACE   1          1HA       ACE   1  -5.681   8.443   6.378
    2   2H    ACE   1          2HA       ACE   1  -5.418   9.577   7.715
    3   3H    ACE   1          3HA       ACE   1  -7.076   9.148   7.246
    4    HA   PRO   1           HA       PRO   1  -8.633   9.531   5.693
    5   1HB   PRO   1          1HB       PRO   1  -9.991  10.297   3.449
    6   2HB   PRO   1          2HB       PRO   1  -9.771  11.346   4.857
    7   1HG   PRO   1          1HG       PRO   1  -8.103  11.341   2.273
    8   2HG   PRO   1          2HG       PRO   1  -8.883  12.737   3.058
    9   1HD   PRO   1          1HD       PRO   1  -6.215  12.126   3.508
   10   2HD   PRO   1          2HD       PRO   1  -7.239  12.801   4.807
   11    H    CYS   2           H        CYS   2  -7.196   7.724   5.478
   12    HA   CYS   2           HA       CYS   2  -6.894   6.239   2.998
   13   1HB   CYS   2          2HB       CYS   2  -6.571   5.464   5.989
   14   2HB   CYS   2          1HB       CYS   2  -6.084   4.514   4.588
   15    HA   PRO   3           HA       PRO   3 -10.808   3.688   3.457
   16   1HB   PRO   3          1HB       PRO   3  -9.536   1.972   1.314
   17   2HB   PRO   3          2HB       PRO   3 -11.132   2.721   1.346
   18   1HG   PRO   3          1HG       PRO   3  -9.119   3.714  -0.242
   19   2HG   PRO   3          2HG       PRO   3 -10.281   4.811   0.541
   20   1HD   PRO   3          1HD       PRO   3  -7.434   4.124   1.470
   21   2HD   PRO   3          2HD       PRO   3  -8.229   5.718   1.377
   22    HA   PRO   4           HA       PRO   4  -8.591   0.477   6.048
   23   1HB   PRO   4          1HB       PRO   4 -10.767  -1.001   6.957
   24   2HB   PRO   4          2HB       PRO   4 -10.352   0.612   7.547
   25   1HG   PRO   4          1HG       PRO   4 -12.421  -0.115   5.411
   26   2HG   PRO   4          2HG       PRO   4 -12.634   0.953   6.819
   27   1HD   PRO   4          1HD       PRO   4 -12.069   1.928   4.287
   28   2HD   PRO   4          2HD       PRO   4 -11.452   2.757   5.752
   29    H    VAL   5           H        VAL   5 -10.504  -0.373   3.271
   30    HA   VAL   5           HA       VAL   5  -9.263  -3.096   3.011
   31    HB   VAL   5           HB       VAL   5 -11.600  -2.705   2.194
   32   1HG1  VAL   5          1HG1      VAL   5 -11.425  -0.405   1.203
   33   2HG1  VAL   5          2HG1      VAL   5 -10.399  -1.032  -0.107
   34   3HG1  VAL   5          3HG1      VAL   5 -12.089  -1.568   0.038
   35   1HG2  VAL   5          1HG2      VAL   5 -11.451  -4.034   0.153
   36   2HG2  VAL   5          2HG2      VAL   5  -9.734  -3.621  -0.063
   37   3HG2  VAL   5          3HG2      VAL   5 -10.248  -4.616   1.323
   38    H    CYS   6           H        CYS   6  -8.520   0.170   1.842
   39    HA   CYS   6           HA       CYS   6  -6.331  -0.656   0.087
   40   1HB   CYS   6          1HB       CYS   6  -7.336   1.768   0.480
   41   2HB   CYS   6          2HB       CYS   6  -6.241   1.959   1.802
   42    H    VAL   7           H        VAL   7  -6.497  -0.152   3.410
   43    HA   VAL   7           HA       VAL   7  -3.676  -0.485   4.240
   44    HB   VAL   7           HB       VAL   7  -6.091  -1.576   5.773
   45   1HG1  VAL   7          1HG1      VAL   7  -4.040  -2.639   6.677
   46   2HG1  VAL   7          2HG1      VAL   7  -3.235  -1.058   6.823
   47   3HG1  VAL   7          3HG1      VAL   7  -4.650  -1.453   7.835
   48   1HG2  VAL   7          1HG2      VAL   7  -4.623   1.128   6.138
   49   2HG2  VAL   7          2HG2      VAL   7  -6.263   0.919   5.487
   50   3HG2  VAL   7          3HG2      VAL   7  -5.937   0.505   7.174
   51    H    ALA   8           H        ALA   8  -5.773  -2.871   2.923
   52    HA   ALA   8           HA       ALA   8  -3.460  -4.888   2.777
   53   1HB   ALA   8          1HB       ALA   8  -5.200  -6.571   2.125
   54   2HB   ALA   8          2HB       ALA   8  -5.567  -5.862   3.707
   55   3HB   ALA   8          3HB       ALA   8  -6.478  -5.346   2.267
   56    H    GLN   9           H        GLN   9  -5.259  -2.615   0.695
   57    HA   GLN   9           HA       GLN   9  -4.253  -3.933  -1.772
   58   1HB   GLN   9          1HB       GLN   9  -7.158  -2.951  -1.507
   59   2HB   GLN   9          2HB       GLN   9  -6.500  -3.903  -2.812
   60   1HG   GLN   9          1HG       GLN   9  -6.980  -4.837   0.074
   61   2HG   GLN   9          2HG       GLN   9  -8.168  -4.902  -1.190
   62   1HE2  GLN   9          1HE2      GLN   9  -7.799  -6.392  -3.001
   63   2HE2  GLN   9          2HE2      GLN   9  -6.708  -7.846  -2.765
   64    H    CYS  10           H        CYS  10  -2.801  -2.153  -2.087
   65    HA   CYS  10           HA       CYS  10  -4.087   0.567  -2.188
   66   1HB   CYS  10          1HB       CYS  10  -1.728   0.070  -1.131
   67   2HB   CYS  10          2HB       CYS  10  -1.090   0.132  -2.777
   68    H    VAL  11           H        VAL  11  -5.292   0.379  -3.698
   69    HA   VAL  11           HA       VAL  11  -4.674   0.032  -6.510
   70    HB   VAL  11           HB       VAL  11  -7.040   0.013  -6.799
   71   1HG1  VAL  11          1HG1      VAL  11  -6.232  -1.638  -4.334
   72   2HG1  VAL  11          2HG1      VAL  11  -7.558  -2.012  -5.438
   73   3HG1  VAL  11          3HG1      VAL  11  -5.851  -2.050  -5.998
   74   1HG2  VAL  11          1HG2      VAL  11  -8.687   0.237  -4.895
   75   2HG2  VAL  11          2HG2      VAL  11  -7.373   0.664  -3.777
   76   3HG2  VAL  11          3HG2      VAL  11  -7.794   1.765  -5.104
   77    HA   PRO  12           HA       PRO  12  -4.764   4.257  -8.021
   78   1HB   PRO  12          1HB       PRO  12  -6.904   3.474 -10.081
   79   2HB   PRO  12          2HB       PRO  12  -5.327   4.241 -10.375
   80   1HG   PRO  12          1HG       PRO  12  -5.717   1.576 -10.898
   81   2HG   PRO  12          2HG       PRO  12  -4.176   2.137 -10.209
   82   1HD   PRO  12          1HD       PRO  12  -6.486   0.774  -8.695
   83   2HD   PRO  12          2HD       PRO  12  -4.783   0.516  -8.544
   84    H    THR  13           H        THR  13  -7.886   3.066  -7.234
   85    HA   THR  13           HA       THR  13  -9.120   5.770  -6.799
   86    HB   THR  13           HB       THR  13  -9.960   3.026  -5.687
   87    HG1  THR  13           HG1      THR  13 -10.003   3.239  -7.952
   88   1HG2  THR  13          1HG2      THR  13 -12.247   4.035  -5.424
   89   2HG2  THR  13          2HG2      THR  13 -11.074   4.826  -4.351
   90   3HG2  THR  13          3HG2      THR  13 -11.605   5.643  -5.844
   91    H    CYS  14           H        CYS  14  -6.711   3.998  -5.118
   92    HA   CYS  14           HA       CYS  14  -7.460   5.128  -2.417
   93   1HB   CYS  14          1HB       CYS  14  -7.175   3.205  -1.788
   94   2HB   CYS  14          2HB       CYS  14  -6.055   2.673  -3.057
   95    HA   PRO  15           HA       PRO  15  -4.261   8.321  -2.501
   96   1HB   PRO  15          1HB       PRO  15  -3.857   8.136   0.428
   97   2HB   PRO  15          2HB       PRO  15  -4.663   9.373  -0.523
   98   1HG   PRO  15          1HG       PRO  15  -5.993   7.490   1.191
   99   2HG   PRO  15          2HG       PRO  15  -6.745   8.566   0.032
  100   1HD   PRO  15          1HD       PRO  15  -6.331   5.576  -0.320
  101   2HD   PRO  15          2HD       PRO  15  -7.380   6.656  -1.108
  102    H    GLN  16           H        GLN  16  -2.014   8.531  -2.484
  103    HA   GLN  16           HA       GLN  16  -0.435   6.132  -2.284
  104   1HB   GLN  16          1HB       GLN  16  -0.176   8.031  -3.988
  105   2HB   GLN  16          2HB       GLN  16   0.639   8.976  -2.764
  106   1HG   GLN  16          1HG       GLN  16   1.575   6.220  -3.825
  107   2HG   GLN  16          2HG       GLN  16   2.072   7.754  -4.501
  108   1HE2  GLN  16          1HE2      GLN  16   3.329   5.425  -2.734
  109   2HE2  GLN  16          2HE2      GLN  16   4.456   6.408  -1.674
  110    H    TYR  17           H        TYR  17  -0.563   8.835  -0.098
  111    HA   TYR  17           HA       TYR  17   1.280   7.845   1.948
  112   1HB   TYR  17          1HB       TYR  17   0.029   9.390   3.352
  113   2HB   TYR  17          2HB       TYR  17   0.668  10.145   1.954
  114    HD1  TYR  17           HD1      TYR  17  -0.854  11.197   0.285
  115    HD2  TYR  17           HD2      TYR  17  -2.499   9.105   3.673
  116    HE1  TYR  17           HE1      TYR  17  -3.053  12.189  -0.158
  117    HE2  TYR  17           HE2      TYR  17  -4.691  10.092   3.203
  118    HH   TYR  17           HH       TYR  17  -5.881  11.419   1.857
  119    H    CYS  18           H        CYS  18  -1.800   6.658   0.843
  120    HA   CYS  18           HA       CYS  18  -2.303   5.140   3.339
  121   1HB   CYS  18          1HB       CYS  18  -4.119   5.622   0.918
  122   2HB   CYS  18          2HB       CYS  18  -4.561   4.618   2.294
  123    H    CYS  19           H        CYS  19  -0.391   4.619   0.763
  124    HA   CYS  19           HA       CYS  19  -0.914   1.724   0.219
  125   1HB   CYS  19          1HB       CYS  19   1.491   3.525  -0.381
  126   2HB   CYS  19          2HB       CYS  19   1.446   1.794  -0.732
  127    HA   PRO  20           HA       PRO  20   1.376   0.278   4.082
  128   1HB   PRO  20          1HB       PRO  20   0.614  -2.286   3.953
  129   2HB   PRO  20          2HB       PRO  20  -0.601  -1.049   4.202
  130   1HG   PRO  20          1HG       PRO  20   0.078  -2.474   1.592
  131   2HG   PRO  20          2HG       PRO  20  -1.532  -2.179   2.289
  132   1HD   PRO  20          1HD       PRO  20  -0.106  -0.524   0.449
  133   2HD   PRO  20          2HD       PRO  20  -1.586  -0.018   1.353
  134    H    ALA  21           H        ALA  21   2.179  -1.967   3.631
  135    HA   ALA  21           HA       ALA  21   3.890  -2.495   1.337
  136   1HB   ALA  21          1HB       ALA  21   5.986  -3.216   2.338
  137   2HB   ALA  21          2HB       ALA  21   5.674  -1.483   2.666
  138   3HB   ALA  21          3HB       ALA  21   5.421  -2.709   3.967
  139    H    LYS  22           H        LYS  22   1.833  -3.371   1.959
  140    HA   LYS  22           HA       LYS  22   2.098  -6.437   2.031
  141   1HB   LYS  22          1HB       LYS  22   1.546  -5.705   4.376
  142   2HB   LYS  22          2HB       LYS  22   0.100  -4.898   3.809
  143   1HG   LYS  22          1HG       LYS  22  -0.559  -6.965   4.825
  144   2HG   LYS  22          2HG       LYS  22  -0.889  -7.106   3.106
  145   1HD   LYS  22          1HD       LYS  22   1.266  -8.476   2.834
  146   2HD   LYS  22          2HD       LYS  22   1.567  -8.286   4.556
  147   1HE   LYS  22          1HE       LYS  22   0.644 -10.483   4.264
  148   2HE   LYS  22          2HE       LYS  22  -0.602  -9.531   5.069
  149   1HZ   LYS  22          1HZ       LYS  22  -1.510 -10.860   3.261
  150   2HZ   LYS  22          2HZ       LYS  22  -1.696  -9.260   2.883
  151   3HZ   LYS  22          3HZ       LYS  22  -0.516 -10.148   2.148
  152    H    ARG  23           H        ARG  23   1.783  -6.348  -0.168
  153    HA   ARG  23           HA       ARG  23   0.692  -6.450  -2.180
  154   1HB   ARG  23          1HB       ARG  23  -0.726  -8.035  -0.970
  155   2HB   ARG  23          2HB       ARG  23  -1.905  -6.809  -0.607
  156   1HG   ARG  23          1HG       ARG  23  -1.117  -7.671  -3.473
  157   2HG   ARG  23          2HG       ARG  23  -2.384  -8.430  -2.525
  158   1HD   ARG  23          1HD       ARG  23  -3.631  -6.207  -2.403
  159   2HD   ARG  23          2HD       ARG  23  -2.410  -5.489  -3.455
  160    HE   ARG  23           HE       ARG  23  -3.519  -7.916  -4.709
  161   1HH1  ARG  23          2HH1      ARG  23  -4.285  -4.495  -4.102
  162   2HH1  ARG  23          1HH1      ARG  23  -5.409  -4.479  -5.553
  163   1HH2  ARG  23          1HH2      ARG  23  -4.829  -7.778  -6.333
  164   2HH2  ARG  23          2HH2      ARG  23  -5.691  -6.208  -6.730
  165    H    LYS  24           H        LYS  24   0.962  -4.708  -3.336
  166    HA   LYS  24           HA       LYS  24  -0.767  -2.218  -2.872
  167   1HB   LYS  24          1HB       LYS  24   1.922  -2.431  -4.338
  168   2HB   LYS  24          2HB       LYS  24   0.869  -1.044  -4.387
  169   1HG   LYS  24          1HG       LYS  24   2.524  -0.503  -2.804
  170   2HG   LYS  24          2HG       LYS  24   1.029  -0.716  -1.923
  171   1HD   LYS  24          1HD       LYS  24   2.909  -1.598  -0.655
  172   2HD   LYS  24          2HD       LYS  24   1.805  -2.904  -1.018
  173   1HE   LYS  24          1HE       LYS  24   3.363  -3.640  -2.938
  174   2HE   LYS  24          2HE       LYS  24   4.459  -2.313  -2.526
  175   1HZ   LYS  24          1HZ       LYS  24   5.151  -4.390  -1.513
  176   2HZ   LYS  24          2HZ       LYS  24   4.744  -3.325  -0.321
  177   3HZ   LYS  24          3HZ       LYS  24   3.716  -4.560  -0.710
  178   1HN   NH2  24          1HN       NH2  24   0.670  -3.405  -5.979
  179   2HN   NH2  24          2HN       NH2  24  -0.975  -3.523  -6.786
  Start of MODEL    2
    1   1H    ACE   1          1HA       ACE   1  -8.303  10.774   2.992
    2   2H    ACE   1          2HA       ACE   1 -10.008  10.264   3.095
    3   3H    ACE   1          3HA       ACE   1  -9.603  11.969   2.816
    4    HA   PRO   1           HA       PRO   1  -6.955   9.815   4.631
    5   1HB   PRO   1          1HB       PRO   1  -7.262   8.351   7.270
    6   2HB   PRO   1          2HB       PRO   1  -5.795   8.968   6.484
    7   1HG   PRO   1          1HG       PRO   1  -6.819  10.332   8.572
    8   2HG   PRO   1          2HG       PRO   1  -6.311  11.256   7.133
    9   1HD   PRO   1          1HD       PRO   1  -9.155  10.240   7.784
   10   2HD   PRO   1          2HD       PRO   1  -8.636  11.920   7.407
   11    H    CYS   2           H        CYS   2  -6.516   7.531   4.987
   12    HA   CYS   2           HA       CYS   2  -7.646   6.440   2.693
   13   1HB   CYS   2          1HB       CYS   2  -5.452   5.874   3.287
   14   2HB   CYS   2          2HB       CYS   2  -5.912   4.943   4.738
   15    HA   PRO   3           HA       PRO   3 -11.166   3.626   3.757
   16   1HB   PRO   3          1HB       PRO   3 -10.284   1.932   1.407
   17   2HB   PRO   3          2HB       PRO   3 -11.852   2.663   1.730
   18   1HG   PRO   3          1HG       PRO   3 -10.117   3.722  -0.173
   19   2HG   PRO   3          2HG       PRO   3 -11.151   4.796   0.799
   20   1HD   PRO   3          1HD       PRO   3  -8.217   4.144   1.180
   21   2HD   PRO   3          2HD       PRO   3  -9.015   5.715   1.319
   22    HA   PRO   4           HA       PRO   4  -8.791   0.494   6.086
   23   1HB   PRO   4          1HB       PRO   4 -10.796  -1.201   7.042
   24   2HB   PRO   4          2HB       PRO   4 -10.511   0.452   7.613
   25   1HG   PRO   4          1HG       PRO   4 -12.538  -0.471   5.510
   26   2HG   PRO   4          2HG       PRO   4 -12.833   0.577   6.921
   27   1HD   PRO   4          1HD       PRO   4 -12.413   1.632   4.407
   28   2HD   PRO   4          2HD       PRO   4 -11.779   2.475   5.854
   29    H    VAL   5           H        VAL   5 -10.702  -0.791   3.426
   30    HA   VAL   5           HA       VAL   5  -9.160  -3.391   3.288
   31    HB   VAL   5           HB       VAL   5 -11.053  -2.256   1.320
   32   1HG1  VAL   5          1HG1      VAL   5  -9.492  -3.768   0.106
   33   2HG1  VAL   5          2HG1      VAL   5  -9.756  -5.052   1.307
   34   3HG1  VAL   5          3HG1      VAL   5 -11.075  -4.543   0.225
   35   1HG2  VAL   5          1HG2      VAL   5 -12.662  -4.070   2.035
   36   2HG2  VAL   5          2HG2      VAL   5 -11.515  -4.577   3.305
   37   3HG2  VAL   5          3HG2      VAL   5 -12.289  -2.976   3.372
   38    H    CYS   6           H        CYS   6  -9.094  -0.192   1.657
   39    HA   CYS   6           HA       CYS   6  -6.754  -0.804   0.015
   40   1HB   CYS   6          1HB       CYS   6  -8.028   1.838   0.937
   41   2HB   CYS   6          2HB       CYS   6  -6.518   1.844   0.035
   42    H    VAL   7           H        VAL   7  -6.786  -0.158   3.393
   43    HA   VAL   7           HA       VAL   7  -3.955   0.605   3.726
   44    HB   VAL   7           HB       VAL   7  -5.743  -0.971   5.646
   45   1HG1  VAL   7          1HG1      VAL   7  -2.989   0.293   6.252
   46   2HG1  VAL   7          2HG1      VAL   7  -4.107  -0.375   7.466
   47   3HG1  VAL   7          3HG1      VAL   7  -3.376  -1.443   6.262
   48   1HG2  VAL   7          1HG2      VAL   7  -4.943   2.022   5.663
   49   2HG2  VAL   7          2HG2      VAL   7  -6.559   1.381   5.287
   50   3HG2  VAL   7          3HG2      VAL   7  -5.907   1.205   6.922
   51    H    ALA   8           H        ALA   8  -5.431  -2.521   3.492
   52    HA   ALA   8           HA       ALA   8  -2.892  -4.062   2.980
   53   1HB   ALA   8          1HB       ALA   8  -5.848  -4.842   2.513
   54   2HB   ALA   8          2HB       ALA   8  -4.451  -5.933   2.387
   55   3HB   ALA   8          3HB       ALA   8  -4.884  -5.218   3.955
   56    H    GLN   9           H        GLN   9  -5.628  -3.032   0.860
   57    HA   GLN   9           HA       GLN   9  -4.093  -3.752  -1.551
   58   1HB   GLN   9          1HB       GLN   9  -7.093  -3.113  -1.336
   59   2HB   GLN   9          2HB       GLN   9  -6.299  -3.966  -2.635
   60   1HG   GLN   9          1HG       GLN   9  -6.738  -4.955   0.243
   61   2HG   GLN   9          2HG       GLN   9  -7.764  -5.310  -1.125
   62   1HE2  GLN   9          1HE2      GLN   9  -5.608  -6.796   0.720
   63   2HE2  GLN   9          2HE2      GLN   9  -4.861  -7.943  -0.501
   64    H    CYS  10           H        CYS  10  -2.826  -1.784  -1.706
   65    HA   CYS  10           HA       CYS  10  -4.436   0.728  -1.995
   66   1HB   CYS  10          1HB       CYS  10  -2.558   2.084  -1.730
   67   2HB   CYS  10          2HB       CYS  10  -2.284   0.743  -0.628
   68    H    VAL  11           H        VAL  11  -5.458   0.413  -3.621
   69    HA   VAL  11           HA       VAL  11  -4.576   0.173  -6.362
   70    HB   VAL  11           HB       VAL  11  -6.904   0.067  -6.879
   71   1HG1  VAL  11          1HG1      VAL  11  -5.723  -1.953  -5.954
   72   2HG1  VAL  11          2HG1      VAL  11  -6.303  -1.552  -4.341
   73   3HG1  VAL  11          3HG1      VAL  11  -7.486  -1.968  -5.580
   74   1HG2  VAL  11          1HG2      VAL  11  -7.844   1.797  -5.226
   75   2HG2  VAL  11          2HG2      VAL  11  -8.733   0.252  -5.169
   76   3HG2  VAL  11          3HG2      VAL  11  -7.554   0.655  -3.903
   77    HA   PRO  12           HA       PRO  12  -4.646   4.355  -7.879
   78   1HB   PRO  12          1HB       PRO  12  -6.609   3.555 -10.107
   79   2HB   PRO  12          2HB       PRO  12  -5.043   4.367 -10.281
   80   1HG   PRO  12          1HG       PRO  12  -5.288   1.696 -10.836
   81   2HG   PRO  12          2HG       PRO  12  -3.839   2.303 -10.003
   82   1HD   PRO  12          1HD       PRO  12  -6.208   0.834  -8.717
   83   2HD   PRO  12          2HD       PRO  12  -4.516   0.677  -8.399
   84    H    THR  13           H        THR  13  -7.863   3.225  -7.402
   85    HA   THR  13           HA       THR  13  -8.962   6.001  -7.009
   86    HB   THR  13           HB       THR  13 -10.483   4.230  -7.787
   87    HG1  THR  13           HG1      THR  13 -12.121   4.801  -6.370
   88   1HG2  THR  13          1HG2      THR  13 -11.521   2.613  -6.193
   89   2HG2  THR  13          2HG2      THR  13  -9.821   2.215  -6.500
   90   3HG2  THR  13          3HG2      THR  13 -10.289   2.997  -4.964
   91    H    CYS  14           H        CYS  14  -6.823   4.089  -5.138
   92    HA   CYS  14           HA       CYS  14  -7.667   5.287  -2.479
   93   1HB   CYS  14          2HB       CYS  14  -6.326   2.779  -3.260
   94   2HB   CYS  14          1HB       CYS  14  -6.187   3.520  -1.687
   95    HA   PRO  15           HA       PRO  15  -4.099   7.895  -2.713
   96   1HB   PRO  15          1HB       PRO  15  -3.592   8.401   0.020
   97   2HB   PRO  15          2HB       PRO  15  -4.875   9.095  -0.967
   98   1HG   PRO  15          1HG       PRO  15  -5.064   6.889   1.078
   99   2HG   PRO  15          2HG       PRO  15  -6.270   8.093   0.657
  100   1HD   PRO  15          1HD       PRO  15  -6.483   5.424  -0.354
  101   2HD   PRO  15          2HD       PRO  15  -7.124   6.810  -1.076
  102    H    GLN  16           H        GLN  16  -1.889   8.262  -2.414
  103    HA   GLN  16           HA       GLN  16  -0.244   5.886  -2.194
  104   1HB   GLN  16          1HB       GLN  16   1.679   7.232  -2.938
  105   2HB   GLN  16          2HB       GLN  16   0.282   7.364  -3.966
  106   1HG   GLN  16          1HG       GLN  16   1.240   9.525  -3.887
  107   2HG   GLN  16          2HG       GLN  16  -0.278   9.628  -3.018
  108   1HE2  GLN  16          1HE2      GLN  16  -0.029  10.982  -1.293
  109   2HE2  GLN  16          2HE2      GLN  16   1.488  11.148  -0.280
  110    H    TYR  17           H        TYR  17  -0.783   8.338   0.201
  111    HA   TYR  17           HA       TYR  17   1.147   7.286   2.136
  112   1HB   TYR  17          1HB       TYR  17  -0.165   8.509   3.701
  113   2HB   TYR  17          2HB       TYR  17   0.286   9.513   2.391
  114    HD1  TYR  17           HD1      TYR  17  -2.641   7.716   3.983
  115    HD2  TYR  17           HD2      TYR  17  -1.429  10.767   1.193
  116    HE1  TYR  17           HE1      TYR  17  -4.938   8.551   3.886
  117    HE2  TYR  17           HE2      TYR  17  -3.737  11.602   1.117
  118    HH   TYR  17           HH       TYR  17  -5.807  11.349   1.839
  119    H    CYS  18           H        CYS  18  -1.879   6.044   0.829
  120    HA   CYS  18           HA       CYS  18  -2.336   4.201   3.034
  121   1HB   CYS  18          1HB       CYS  18  -4.180   5.077   1.396
  122   2HB   CYS  18          2HB       CYS  18  -3.706   3.783   0.317
  123    H    CYS  19           H        CYS  19  -0.180   4.078   0.389
  124    HA   CYS  19           HA       CYS  19  -0.056   1.159  -0.032
  125   1HB   CYS  19          1HB       CYS  19   1.949   3.274  -0.813
  126   2HB   CYS  19          2HB       CYS  19   2.120   1.530  -1.114
  127    HA   PRO  20           HA       PRO  20   2.495  -0.081   3.711
  128   1HB   PRO  20          1HB       PRO  20   2.532  -2.553   1.917
  129   2HB   PRO  20          2HB       PRO  20   2.199  -2.455   3.634
  130   1HG   PRO  20          1HG       PRO  20   0.211  -2.876   1.809
  131   2HG   PRO  20          2HG       PRO  20  -0.096  -1.751   3.166
  132   1HD   PRO  20          1HD       PRO  20   0.986  -0.983   0.349
  133   2HD   PRO  20          2HD       PRO  20  -0.522  -0.424   1.193
  134    H    ALA  21           H        ALA  21   4.007  -1.778   3.164
  135    HA   ALA  21           HA       ALA  21   5.757  -1.863   0.978
  136   1HB   ALA  21          1HB       ALA  21   8.034  -1.878   1.861
  137   2HB   ALA  21          2HB       ALA  21   7.288  -0.265   2.026
  138   3HB   ALA  21          3HB       ALA  21   7.464  -1.324   3.467
  139    H    LYS  22           H        LYS  22   4.885  -3.634   0.856
  140    HA   LYS  22           HA       LYS  22   4.484  -5.965   0.873
  141   1HB   LYS  22          1HB       LYS  22   6.921  -6.216   1.408
  142   2HB   LYS  22          2HB       LYS  22   6.524  -6.319   3.115
  143   1HG   LYS  22          1HG       LYS  22   5.094  -8.389   2.625
  144   2HG   LYS  22          2HG       LYS  22   5.486  -8.229   0.921
  145   1HD   LYS  22          1HD       LYS  22   6.910  -9.934   1.761
  146   2HD   LYS  22          2HD       LYS  22   7.946  -8.545   1.449
  147   1HE   LYS  22          1HE       LYS  22   7.936  -7.999   3.945
  148   2HE   LYS  22          2HE       LYS  22   6.857  -9.368   4.239
  149   1HZ   LYS  22          1HZ       LYS  22   9.610  -9.564   3.104
  150   2HZ   LYS  22          2HZ       LYS  22   9.163  -9.957   4.645
  151   3HZ   LYS  22          3HZ       LYS  22   8.602 -10.846   3.368
  152    H    ARG  23           H        ARG  23   2.397  -5.550   1.391
  153    HA   ARG  23           HA       ARG  23   1.435  -7.125   3.670
  154   1HB   ARG  23          1HB       ARG  23   1.693  -4.837   4.839
  155   2HB   ARG  23          2HB       ARG  23   0.513  -4.187   3.722
  156   1HG   ARG  23          1HG       ARG  23  -1.117  -6.054   4.608
  157   2HG   ARG  23          2HG       ARG  23   0.054  -6.315   5.890
  158   1HD   ARG  23          1HD       ARG  23  -1.448  -3.682   5.232
  159   2HD   ARG  23          2HD       ARG  23  -1.839  -4.786   6.529
  160    HE   ARG  23           HE       ARG  23   0.375  -4.237   7.673
  161   1HH1  ARG  23          2HH1      ARG  23  -0.832  -1.902   5.281
  162   2HH1  ARG  23          1HH1      ARG  23   0.154  -0.569   6.072
  163   1HH2  ARG  23          1HH2      ARG  23   1.453  -2.652   8.478
  164   2HH2  ARG  23          2HH2      ARG  23   1.357  -0.968   7.755
  165    H    LYS  24           H        LYS  24   0.040  -8.323   2.516
  166    HA   LYS  24           HA       LYS  24  -2.114  -7.031   0.847
  167   1HB   LYS  24          1HB       LYS  24   0.060  -7.498  -0.643
  168   2HB   LYS  24          2HB       LYS  24  -0.382  -9.174  -0.523
  169   1HG   LYS  24          1HG       LYS  24  -1.288  -8.410  -2.588
  170   2HG   LYS  24          2HG       LYS  24  -2.669  -8.597  -1.528
  171   1HD   LYS  24          1HD       LYS  24  -2.954  -6.582  -2.831
  172   2HD   LYS  24          2HD       LYS  24  -2.740  -6.094  -1.158
  173   1HE   LYS  24          1HE       LYS  24  -0.332  -5.456  -1.631
  174   2HE   LYS  24          2HE       LYS  24  -0.502  -6.022  -3.297
  175   1HZ   LYS  24          1HZ       LYS  24  -2.065  -3.801  -2.067
  176   2HZ   LYS  24          2HZ       LYS  24  -0.812  -3.632  -3.134
  177   3HZ   LYS  24          3HZ       LYS  24  -2.230  -4.321  -3.626
  178   1HN   NH2  24          1HN       NH2  24  -3.749  -7.901   2.032
  179   2HN   NH2  24          2HN       NH2  24  -3.955  -9.695   2.352
  Start of MODEL    3
    1   1H    ACE   1          1HA       ACE   1  -5.451   8.728   6.068
    2   2H    ACE   1          2HA       ACE   1  -5.282   9.812   7.460
    3   3H    ACE   1          3HA       ACE   1  -6.890   9.218   7.013
    4    HA   PRO   1           HA       PRO   1  -8.592   9.577   5.596
    5   1HB   PRO   1          1HB       PRO   1 -10.105  10.293   3.436
    6   2HB   PRO   1          2HB       PRO   1  -9.907  11.327   4.857
    7   1HG   PRO   1          1HG       PRO   1  -8.351  11.495   2.213
    8   2HG   PRO   1          2HG       PRO   1  -9.209  12.812   3.052
    9   1HD   PRO   1          1HD       PRO   1  -6.483  12.405   3.375
   10   2HD   PRO   1          2HD       PRO   1  -7.498  12.990   4.727
   11    H    CYS   2           H        CYS   2  -7.021   7.920   5.272
   12    HA   CYS   2           HA       CYS   2  -6.915   6.510   2.631
   13   1HB   CYS   2          1HB       CYS   2  -4.957   6.283   3.497
   14   2HB   CYS   2          2HB       CYS   2  -5.432   6.182   5.216
   15    HA   PRO   3           HA       PRO   3 -10.613   3.949   3.759
   16   1HB   PRO   3          1HB       PRO   3  -9.753   2.270   1.378
   17   2HB   PRO   3          2HB       PRO   3 -11.329   2.988   1.742
   18   1HG   PRO   3          1HG       PRO   3  -9.707   4.106  -0.158
   19   2HG   PRO   3          2HG       PRO   3 -10.651   5.147   0.935
   20   1HD   PRO   3          1HD       PRO   3  -7.673   4.409   1.180
   21   2HD   PRO   3          2HD       PRO   3  -8.433   6.001   1.354
   22    HA   PRO   4           HA       PRO   4  -8.269   0.630   6.075
   23   1HB   PRO   4          1HB       PRO   4 -11.090  -0.546   6.345
   24   2HB   PRO   4          2HB       PRO   4  -9.829  -0.386   7.586
   25   1HG   PRO   4          1HG       PRO   4 -11.863   1.409   7.519
   26   2HG   PRO   4          2HG       PRO   4 -10.206   1.999   7.786
   27   1HD   PRO   4          1HD       PRO   4 -11.822   2.066   5.179
   28   2HD   PRO   4          2HD       PRO   4 -10.770   3.325   5.903
   29    H    VAL   5           H        VAL   5 -10.507  -0.297   3.487
   30    HA   VAL   5           HA       VAL   5  -9.371  -3.004   3.054
   31    HB   VAL   5           HB       VAL   5 -11.038  -1.390   1.225
   32   1HG1  VAL   5          1HG1      VAL   5 -10.311  -4.374   0.961
   33   2HG1  VAL   5          2HG1      VAL   5 -11.509  -3.521  -0.048
   34   3HG1  VAL   5          3HG1      VAL   5  -9.806  -3.070  -0.139
   35   1HG2  VAL   5          1HG2      VAL   5 -12.943  -2.925   1.866
   36   2HG2  VAL   5          2HG2      VAL   5 -11.882  -3.735   3.047
   37   3HG2  VAL   5          3HG2      VAL   5 -12.339  -2.030   3.269
   38    H    CYS   6           H        CYS   6  -8.779   0.174   1.494
   39    HA   CYS   6           HA       CYS   6  -6.514  -0.759  -0.119
   40   1HB   CYS   6          1HB       CYS   6  -7.488   1.987   0.678
   41   2HB   CYS   6          2HB       CYS   6  -5.954   1.802  -0.175
   42    H    VAL   7           H        VAL   7  -6.544  -0.145   3.233
   43    HA   VAL   7           HA       VAL   7  -3.579   0.113   3.520
   44    HB   VAL   7           HB       VAL   7  -5.590  -0.881   5.594
   45   1HG1  VAL   7          1HG1      VAL   7  -3.783  -0.483   7.303
   46   2HG1  VAL   7          2HG1      VAL   7  -3.341  -1.780   6.183
   47   3HG1  VAL   7          3HG1      VAL   7  -2.610  -0.167   5.997
   48   1HG2  VAL   7          1HG2      VAL   7  -5.918   1.554   5.035
   49   2HG2  VAL   7          2HG2      VAL   7  -5.241   1.400   6.656
   50   3HG2  VAL   7          3HG2      VAL   7  -4.196   1.876   5.295
   51    H    ALA   8           H        ALA   8  -5.677  -2.606   3.125
   52    HA   ALA   8           HA       ALA   8  -3.397  -4.582   2.862
   53   1HB   ALA   8          1HB       ALA   8  -5.121  -6.268   2.315
   54   2HB   ALA   8          2HB       ALA   8  -5.536  -5.418   3.811
   55   3HB   ALA   8          3HB       ALA   8  -6.391  -5.023   2.297
   56    H    GLN   9           H        GLN   9  -5.145  -2.426   0.626
   57    HA   GLN   9           HA       GLN   9  -3.604  -3.473  -1.645
   58   1HB   GLN   9          1HB       GLN   9  -5.710  -3.510  -3.140
   59   2HB   GLN   9          2HB       GLN   9  -5.421  -4.899  -2.105
   60   1HG   GLN   9          1HG       GLN   9  -7.210  -4.186  -0.536
   61   2HG   GLN   9          2HG       GLN   9  -7.418  -2.669  -1.391
   62   1HE2  GLN   9          1HE2      GLN   9  -8.267  -6.016  -1.369
   63   2HE2  GLN   9          2HE2      GLN   9  -9.350  -5.951  -2.848
   64    H    CYS  10           H        CYS  10  -2.544  -1.426  -1.591
   65    HA   CYS  10           HA       CYS  10  -4.312   0.962  -1.975
   66   1HB   CYS  10          1HB       CYS  10  -2.454   2.413  -1.670
   67   2HB   CYS  10          2HB       CYS  10  -2.405   1.168  -0.421
   68    H    VAL  11           H        VAL  11  -5.194   0.588  -3.680
   69    HA   VAL  11           HA       VAL  11  -4.053   0.424  -6.363
   70    HB   VAL  11           HB       VAL  11  -6.296  -0.177  -6.992
   71   1HG1  VAL  11          1HG1      VAL  11  -5.341  -1.623  -4.468
   72   2HG1  VAL  11          2HG1      VAL  11  -6.462  -2.303  -5.653
   73   3HG1  VAL  11          3HG1      VAL  11  -4.759  -1.905  -6.104
   74   1HG2  VAL  11          1HG2      VAL  11  -7.206   0.049  -4.034
   75   2HG2  VAL  11          2HG2      VAL  11  -7.617   1.259  -5.258
   76   3HG2  VAL  11          3HG2      VAL  11  -8.206  -0.419  -5.420
   77    HA   PRO  12           HA       PRO  12  -5.113   4.520  -7.718
   78   1HB   PRO  12          1HB       PRO  12  -6.601   3.375 -10.175
   79   2HB   PRO  12          2HB       PRO  12  -5.257   4.535 -10.186
   80   1HG   PRO  12          1HG       PRO  12  -4.852   1.896 -10.838
   81   2HG   PRO  12          2HG       PRO  12  -3.637   2.778  -9.884
   82   1HD   PRO  12          1HD       PRO  12  -5.692   0.754  -8.799
   83   2HD   PRO  12          2HD       PRO  12  -4.034   0.976  -8.379
   84    H    THR  13           H        THR  13  -7.864   2.722  -7.065
   85    HA   THR  13           HA       THR  13  -9.585   5.180  -6.949
   86    HB   THR  13           HB       THR  13 -11.082   4.010  -5.395
   87    HG1  THR  13           HG1      THR  13  -9.515   2.738  -4.392
   88   1HG2  THR  13          1HG2      THR  13 -11.977   2.254  -6.874
   89   2HG2  THR  13          2HG2      THR  13 -11.511   3.681  -7.833
   90   3HG2  THR  13          3HG2      THR  13 -10.474   2.228  -7.828
   91    H    CYS  14           H        CYS  14  -7.148   3.793  -4.867
   92    HA   CYS  14           HA       CYS  14  -7.693   5.854  -2.710
   93   1HB   CYS  14          1HB       CYS  14  -6.980   3.935  -1.321
   94   2HB   CYS  14          2HB       CYS  14  -8.466   3.738  -2.280
   95    HA   PRO  15           HA       PRO  15  -3.823   7.735  -3.005
   96   1HB   PRO  15          1HB       PRO  15  -3.396   8.663  -0.394
   97   2HB   PRO  15          2HB       PRO  15  -4.635   9.251  -1.499
   98   1HG   PRO  15          1HG       PRO  15  -4.966   7.302   0.812
   99   2HG   PRO  15          2HG       PRO  15  -6.035   8.617   0.334
  100   1HD   PRO  15          1HD       PRO  15  -6.638   5.997  -0.503
  101   2HD   PRO  15          2HD       PRO  15  -6.999   7.395  -1.433
  102    H    GLN  16           H        GLN  16  -1.604   8.012  -2.427
  103    HA   GLN  16           HA       GLN  16  -0.183   5.559  -1.863
  104   1HB   GLN  16          1HB       GLN  16   0.540   7.278  -3.567
  105   2HB   GLN  16          2HB       GLN  16   0.936   8.390  -2.271
  106   1HG   GLN  16          1HG       GLN  16   2.965   7.395  -3.172
  107   2HG   GLN  16          2HG       GLN  16   2.778   6.917  -1.497
  108   1HE2  GLN  16          1HE2      GLN  16   3.720   4.918  -1.409
  109   2HE2  GLN  16          2HE2      GLN  16   3.375   3.540  -2.574
  110    H    TYR  17           H        TYR  17  -0.838   8.222   0.289
  111    HA   TYR  17           HA       TYR  17   0.626   7.104   2.581
  112   1HB   TYR  17          1HB       TYR  17  -0.748   8.630   3.831
  113   2HB   TYR  17          2HB       TYR  17   0.153   9.426   2.610
  114    HD1  TYR  17           HD1      TYR  17  -1.002  10.815   0.951
  115    HD2  TYR  17           HD2      TYR  17  -3.317   8.370   3.636
  116    HE1  TYR  17           HE1      TYR  17  -3.035  12.020   0.303
  117    HE2  TYR  17           HE2      TYR  17  -5.339   9.571   2.960
  118    HH   TYR  17           HH       TYR  17  -5.229  12.182   0.531
  119    H    CYS  18           H        CYS  18  -2.228   6.060   0.858
  120    HA   CYS  18           HA       CYS  18  -3.205   4.437   3.079
  121   1HB   CYS  18          1HB       CYS  18  -4.648   5.274   0.982
  122   2HB   CYS  18          2HB       CYS  18  -4.129   3.788   0.241
  123    H    CYS  19           H        CYS  19  -0.707   4.098   0.774
  124    HA   CYS  19           HA       CYS  19  -0.292   1.131   0.988
  125   1HB   CYS  19          1HB       CYS  19   1.834   3.236   0.321
  126   2HB   CYS  19          2HB       CYS  19   1.920   1.485   0.101
  127    HA   PRO  20           HA       PRO  20   1.920   1.218   5.192
  128   1HB   PRO  20          1HB       PRO  20   2.432  -1.540   3.959
  129   2HB   PRO  20          2HB       PRO  20   2.062  -1.154   5.622
  130   1HG   PRO  20          1HG       PRO  20   0.150  -2.204   4.027
  131   2HG   PRO  20          2HG       PRO  20  -0.338  -0.793   5.009
  132   1HD   PRO  20          1HD       PRO  20   0.821  -0.684   2.119
  133   2HD   PRO  20          2HD       PRO  20  -0.809  -0.118   2.674
  134    H    ALA  21           H        ALA  21   3.737  -0.264   5.114
  135    HA   ALA  21           HA       ALA  21   5.719  -0.452   3.168
  136   1HB   ALA  21          1HB       ALA  21   7.797   0.544   4.022
  137   2HB   ALA  21          2HB       ALA  21   6.585   1.787   3.609
  138   3HB   ALA  21          3HB       ALA  21   6.902   1.376   5.330
  139    H    LYS  22           H        LYS  22   5.407  -2.344   3.667
  140    HA   LYS  22           HA       LYS  22   6.073  -4.535   4.401
  141   1HB   LYS  22          1HB       LYS  22   8.061  -3.547   5.635
  142   2HB   LYS  22          2HB       LYS  22   7.112  -3.490   7.091
  143   1HG   LYS  22          1HG       LYS  22   7.694  -6.043   5.448
  144   2HG   LYS  22          2HG       LYS  22   8.732  -5.468   6.725
  145   1HD   LYS  22          1HD       LYS  22   5.841  -6.473   7.136
  146   2HD   LYS  22          2HD       LYS  22   7.307  -7.373   7.377
  147   1HE   LYS  22          1HE       LYS  22   6.718  -6.786   9.564
  148   2HE   LYS  22          2HE       LYS  22   8.032  -5.674   9.191
  149   1HZ   LYS  22          1HZ       LYS  22   5.119  -5.015   9.088
  150   2HZ   LYS  22          2HZ       LYS  22   6.173  -4.567  10.277
  151   3HZ   LYS  22          3HZ       LYS  22   6.337  -3.953   8.753
  152    H    ARG  23           H        ARG  23   4.471  -5.802   4.821
  153    HA   ARG  23           HA       ARG  23   2.699  -6.877   5.790
  154   1HB   ARG  23          1HB       ARG  23   3.625  -6.323   8.047
  155   2HB   ARG  23          2HB       ARG  23   2.570  -4.921   8.135
  156   1HG   ARG  23          1HG       ARG  23   0.547  -6.454   7.908
  157   2HG   ARG  23          2HG       ARG  23   1.628  -7.846   7.817
  158   1HD   ARG  23          1HD       ARG  23   2.527  -7.309  10.126
  159   2HD   ARG  23          2HD       ARG  23   1.457  -5.900  10.218
  160    HE   ARG  23           HE       ARG  23  -0.202  -8.230   9.637
  161   1HH1  ARG  23          2HH1      ARG  23   1.738  -6.943  12.322
  162   2HH1  ARG  23          1HH1      ARG  23   0.679  -7.830  13.530
  163   1HH2  ARG  23          1HH2      ARG  23  -1.341  -9.196  11.105
  164   2HH2  ARG  23          2HH2      ARG  23  -0.936  -9.013  12.885
  165    H    LYS  24           H        LYS  24   1.139  -6.756   4.420
  166    HA   LYS  24           HA       LYS  24  -0.763  -4.335   4.313
  167   1HB   LYS  24          1HB       LYS  24   0.025  -6.392   2.164
  168   2HB   LYS  24          2HB       LYS  24  -1.522  -5.585   2.092
  169   1HG   LYS  24          1HG       LYS  24  -0.462  -3.343   2.105
  170   2HG   LYS  24          2HG       LYS  24   1.148  -4.059   2.221
  171   1HD   LYS  24          1HD       LYS  24   0.864  -5.178   0.013
  172   2HD   LYS  24          2HD       LYS  24  -0.797  -4.623  -0.123
  173   1HE   LYS  24          1HE       LYS  24   1.655  -2.732   0.014
  174   2HE   LYS  24          2HE       LYS  24   0.911  -3.296  -1.482
  175   1HZ   LYS  24          1HZ       LYS  24   0.070  -1.124  -0.853
  176   2HZ   LYS  24          2HZ       LYS  24  -1.169  -2.215  -0.819
  177   3HZ   LYS  24          3HZ       LYS  24  -0.492  -1.685   0.593
  178   1HN   NH2  24          1HN       NH2  24  -2.346  -4.762   5.745
  179   2HN   NH2  24          2HN       NH2  24  -3.243  -6.354   5.882
  Start of MODEL    4
    1   1H    ACE   1          1HA       ACE   1  -3.338   7.980   7.721
    2   2H    ACE   1          2HA       ACE   1  -5.051   7.536   7.831
    3   3H    ACE   1          3HA       ACE   1  -4.160   7.315   6.295
    4    HA   PRO   1           HA       PRO   1  -7.097   8.241   7.297
    5   1HB   PRO   1          1HB       PRO   1  -9.241   9.538   6.230
    6   2HB   PRO   1          2HB       PRO   1  -8.384  10.112   7.669
    7   1HG   PRO   1          1HG       PRO   1  -8.043  11.095   4.788
    8   2HG   PRO   1          2HG       PRO   1  -8.286  12.075   6.258
    9   1HD   PRO   1          1HD       PRO   1  -5.754  11.562   5.180
   10   2HD   PRO   1          2HD       PRO   1  -6.012  11.806   6.932
   11    H    CYS   2           H        CYS   2  -5.971   6.755   5.941
   12    HA   CYS   2           HA       CYS   2  -6.746   6.222   3.148
   13   1HB   CYS   2          1HB       CYS   2  -4.656   5.543   3.961
   14   2HB   CYS   2          2HB       CYS   2  -5.301   4.416   5.180
   15    HA   PRO   3           HA       PRO   3 -10.609   3.816   3.953
   16   1HB   PRO   3          1HB       PRO   3  -9.797   2.142   1.535
   17   2HB   PRO   3          2HB       PRO   3 -11.315   2.995   1.846
   18   1HG   PRO   3          1HG       PRO   3  -9.483   4.005   0.078
   19   2HG   PRO   3          2HG       PRO   3 -10.377   5.108   1.157
   20   1HD   PRO   3          1HD       PRO   3  -7.512   4.045   1.535
   21   2HD   PRO   3          2HD       PRO   3  -8.100   5.696   1.729
   22    HA   PRO   4           HA       PRO   4  -8.746   0.140   6.088
   23   1HB   PRO   4          1HB       PRO   4 -11.032  -1.171   7.005
   24   2HB   PRO   4          2HB       PRO   4 -10.404   0.335   7.699
   25   1HG   PRO   4          1HG       PRO   4 -12.649   0.032   5.640
   26   2HG   PRO   4          2HG       PRO   4 -12.661   1.005   7.129
   27   1HD   PRO   4          1HD       PRO   4 -12.112   2.114   4.654
   28   2HD   PRO   4          2HD       PRO   4 -11.315   2.733   6.131
   29    H    VAL   5           H        VAL   5 -10.949  -0.351   3.410
   30    HA   VAL   5           HA       VAL   5 -10.025  -3.140   2.917
   31    HB   VAL   5           HB       VAL   5 -12.302  -2.390   2.213
   32   1HG1  VAL   5          1HG1      VAL   5 -10.968  -0.851  -0.106
   33   2HG1  VAL   5          2HG1      VAL   5 -12.712  -1.106   0.145
   34   3HG1  VAL   5          3HG1      VAL   5 -11.790  -0.098   1.283
   35   1HG2  VAL   5          1HG2      VAL   5 -12.395  -3.652   0.112
   36   2HG2  VAL   5          2HG2      VAL   5 -10.635  -3.506  -0.111
   37   3HG2  VAL   5          3HG2      VAL   5 -11.292  -4.444   1.253
   38    H    CYS   6           H        CYS   6  -9.029   0.060   1.673
   39    HA   CYS   6           HA       CYS   6  -6.926  -0.831  -0.102
   40   1HB   CYS   6          1HB       CYS   6  -7.656   1.611   0.413
   41   2HB   CYS   6          2HB       CYS   6  -6.721   1.598   1.861
   42    H    VAL   7           H        VAL   7  -6.945  -0.516   3.241
   43    HA   VAL   7           HA       VAL   7  -4.059  -0.957   3.845
   44    HB   VAL   7           HB       VAL   7  -6.429  -1.508   5.693
   45   1HG1  VAL   7          1HG1      VAL   7  -4.527  -2.877   6.531
   46   2HG1  VAL   7          2HG1      VAL   7  -3.440  -1.470   6.464
   47   3HG1  VAL   7          3HG1      VAL   7  -4.808  -1.501   7.605
   48   1HG2  VAL   7          1HG2      VAL   7  -5.717   0.662   6.805
   49   2HG2  VAL   7          2HG2      VAL   7  -4.420   0.866   5.606
   50   3HG2  VAL   7          3HG2      VAL   7  -6.118   0.943   5.109
   51    H    ALA   8           H        ALA   8  -6.462  -3.265   3.006
   52    HA   ALA   8           HA       ALA   8  -4.401  -5.494   2.744
   53   1HB   ALA   8          1HB       ALA   8  -6.226  -6.849   1.742
   54   2HB   ALA   8          2HB       ALA   8  -6.691  -6.239   3.340
   55   3HB   ALA   8          3HB       ALA   8  -7.359  -5.485   1.875
   56    H    GLN   9           H        GLN   9  -6.445  -3.432   0.510
   57    HA   GLN   9           HA       GLN   9  -4.694  -4.242  -1.753
   58   1HB   GLN   9          1HB       GLN   9  -6.634  -3.644  -3.239
   59   2HB   GLN   9          2HB       GLN   9  -6.770  -5.109  -2.272
   60   1HG   GLN   9          1HG       GLN   9  -8.424  -4.119  -0.799
   61   2HG   GLN   9          2HG       GLN   9  -8.148  -2.502  -1.428
   62   1HE2  GLN   9          1HE2      GLN   9  -9.689  -5.583  -2.084
   63   2HE2  GLN   9          2HE2      GLN   9 -10.657  -4.984  -3.523
   64    H    CYS  10           H        CYS  10  -3.135  -2.551  -1.580
   65    HA   CYS  10           HA       CYS  10  -4.204   0.237  -1.791
   66   1HB   CYS  10          1HB       CYS  10  -2.145  -0.517  -0.305
   67   2HB   CYS  10          2HB       CYS  10  -1.182  -0.295  -1.775
   68    H    VAL  11           H        VAL  11  -5.106   0.227  -3.523
   69    HA   VAL  11           HA       VAL  11  -3.930   0.072  -6.181
   70    HB   VAL  11           HB       VAL  11  -6.204  -0.071  -6.902
   71   1HG1  VAL  11          1HG1      VAL  11  -5.052  -2.126  -6.089
   72   2HG1  VAL  11          2HG1      VAL  11  -5.697  -1.870  -4.472
   73   3HG1  VAL  11          3HG1      VAL  11  -6.819  -2.223  -5.793
   74   1HG2  VAL  11          1HG2      VAL  11  -8.172  -0.121  -5.328
   75   2HG2  VAL  11          2HG2      VAL  11  -7.120   0.285  -3.957
   76   3HG2  VAL  11          3HG2      VAL  11  -7.385   1.475  -5.246
   77    HA   PRO  12           HA       PRO  12  -4.113   4.401  -7.373
   78   1HB   PRO  12          1HB       PRO  12  -5.798   3.647  -9.823
   79   2HB   PRO  12          2HB       PRO  12  -4.277   4.555  -9.782
   80   1HG   PRO  12          1HG       PRO  12  -4.318   1.931 -10.555
   81   2HG   PRO  12          2HG       PRO  12  -2.979   2.543  -9.554
   82   1HD   PRO  12          1HD       PRO  12  -5.382   0.876  -8.601
   83   2HD   PRO  12          2HD       PRO  12  -3.718   0.738  -8.156
   84    H    THR  13           H        THR  13  -7.222   2.965  -7.200
   85    HA   THR  13           HA       THR  13  -8.730   5.532  -6.819
   86    HB   THR  13           HB       THR  13  -9.476   2.671  -5.963
   87    HG1  THR  13           HG1      THR  13  -9.249   3.020  -8.199
   88   1HG2  THR  13          1HG2      THR  13 -11.851   3.498  -5.954
   89   2HG2  THR  13          2HG2      THR  13 -10.894   4.285  -4.686
   90   3HG2  THR  13          3HG2      THR  13 -11.288   5.170  -6.187
   91    H    CYS  14           H        CYS  14  -6.500   3.775  -4.899
   92    HA   CYS  14           HA       CYS  14  -7.459   4.929  -2.255
   93   1HB   CYS  14          1HB       CYS  14  -7.211   2.999  -1.620
   94   2HB   CYS  14          2HB       CYS  14  -6.048   2.457  -2.837
   95    HA   PRO  15           HA       PRO  15  -4.966   8.373  -2.617
   96   1HB   PRO  15          1HB       PRO  15  -4.364   9.005   0.082
   97   2HB   PRO  15          2HB       PRO  15  -5.877   9.303  -0.772
   98   1HG   PRO  15          1HG       PRO  15  -5.237   7.098   1.196
   99   2HG   PRO  15          2HG       PRO  15  -6.769   7.919   0.941
  100   1HD   PRO  15          1HD       PRO  15  -6.273   5.332  -0.155
  101   2HD   PRO  15          2HD       PRO  15  -7.376   6.429  -0.819
  102    H    GLN  16           H        GLN  16  -2.955   9.432  -2.536
  103    HA   GLN  16           HA       GLN  16  -0.759   7.595  -2.784
  104   1HB   GLN  16          1HB       GLN  16  -1.227   9.555  -4.344
  105   2HB   GLN  16          2HB       GLN  16  -0.674  10.650  -3.097
  106   1HG   GLN  16          1HG       GLN  16   1.082  10.365  -4.757
  107   2HG   GLN  16          2HG       GLN  16   1.634   9.701  -3.244
  108   1HE2  GLN  16          1HE2      GLN  16   0.608   8.912  -6.507
  109   2HE2  GLN  16          2HE2      GLN  16   1.247   7.191  -6.488
  110    H    TYR  17           H        TYR  17  -1.412   9.686  -0.107
  111    HA   TYR  17           HA       TYR  17   1.037   9.067   1.386
  112   1HB   TYR  17          1HB       TYR  17  -0.306   9.777   3.265
  113   2HB   TYR  17          2HB       TYR  17  -0.244  10.962   2.025
  114    HD1  TYR  17           HD1      TYR  17  -2.487   8.400   3.653
  115    HD2  TYR  17           HD2      TYR  17  -2.324  11.848   1.089
  116    HE1  TYR  17           HE1      TYR  17  -4.922   8.609   3.763
  117    HE2  TYR  17           HE2      TYR  17  -4.757  12.096   1.269
  118    HH   TYR  17           HH       TYR  17  -6.646  11.236   2.071
  119    H    CYS  18           H        CYS  18  -1.834   7.140   0.485
  120    HA   CYS  18           HA       CYS  18  -1.465   5.244   2.678
  121   1HB   CYS  18          1HB       CYS  18  -3.749   5.770   1.769
  122   2HB   CYS  18          2HB       CYS  18  -3.381   4.852   0.318
  123    H    CYS  19           H        CYS  19  -1.073   5.128  -0.771
  124    HA   CYS  19           HA       CYS  19   0.550   2.549  -0.727
  125   1HB   CYS  19          1HB       CYS  19   0.030   4.275  -3.201
  126   2HB   CYS  19          2HB       CYS  19   0.589   2.596  -3.113
  127    HA   PRO  20           HA       PRO  20   4.024   5.425  -0.018
  128   1HB   PRO  20          1HB       PRO  20   5.997   3.782   0.582
  129   2HB   PRO  20          2HB       PRO  20   4.569   4.158   1.552
  130   1HG   PRO  20          1HG       PRO  20   5.040   1.661  -0.227
  131   2HG   PRO  20          2HG       PRO  20   4.425   1.660   1.442
  132   1HD   PRO  20          1HD       PRO  20   2.751   1.716  -0.917
  133   2HD   PRO  20          2HD       PRO  20   2.230   2.247   0.719
  134    H    ALA  21           H        ALA  21   3.944   5.625  -1.628
  135    HA   ALA  21           HA       ALA  21   6.494   6.736  -1.788
  136   1HB   ALA  21          1HB       ALA  21   6.593   8.159  -3.773
  137   2HB   ALA  21          2HB       ALA  21   6.635   6.431  -4.201
  138   3HB   ALA  21          3HB       ALA  21   5.130   7.385  -4.453
  139    H    LYS  22           H        LYS  22   5.757   7.621  -0.153
  140    HA   LYS  22           HA       LYS  22   3.088   8.558   0.357
  141   1HB   LYS  22          1HB       LYS  22   5.547   9.096   2.113
  142   2HB   LYS  22          2HB       LYS  22   3.886   9.428   2.587
  143   1HG   LYS  22          1HG       LYS  22   3.289   6.978   2.298
  144   2HG   LYS  22          2HG       LYS  22   4.952   6.644   1.841
  145   1HD   LYS  22          1HD       LYS  22   4.792   6.003   4.125
  146   2HD   LYS  22          2HD       LYS  22   5.774   7.448   4.072
  147   1HE   LYS  22          1HE       LYS  22   4.337   7.651   6.000
  148   2HE   LYS  22          2HE       LYS  22   3.748   8.832   4.835
  149   1HZ   LYS  22          1HZ       LYS  22   1.928   7.601   5.826
  150   2HZ   LYS  22          2HZ       LYS  22   1.989   7.227   4.216
  151   3HZ   LYS  22          3HZ       LYS  22   2.544   6.147   5.337
  152    H    ARG  23           H        ARG  23   2.103  10.298  -0.314
  153    HA   ARG  23           HA       ARG  23   3.334  13.055  -0.123
  154   1HB   ARG  23          1HB       ARG  23   4.016  12.121  -2.404
  155   2HB   ARG  23          2HB       ARG  23   2.326  11.930  -2.815
  156   1HG   ARG  23          1HG       ARG  23   3.090  13.900  -3.898
  157   2HG   ARG  23          2HG       ARG  23   2.004  14.447  -2.628
  158   1HD   ARG  23          1HD       ARG  23   4.004  15.059  -1.168
  159   2HD   ARG  23          2HD       ARG  23   5.087  14.413  -2.389
  160    HE   ARG  23           HE       ARG  23   4.739  16.327  -3.812
  161   1HH1  ARG  23          2HH1      ARG  23   2.568  16.535  -1.001
  162   2HH1  ARG  23          1HH1      ARG  23   2.222  18.294  -1.388
  163   1HH2  ARG  23          1HH2      ARG  23   4.276  18.325  -4.152
  164   2HH2  ARG  23          2HH2      ARG  23   3.125  19.237  -3.052
  165    H    LYS  24           H        LYS  24   1.846  14.082   0.977
  166    HA   LYS  24           HA       LYS  24  -1.141  13.712   0.384
  167   1HB   LYS  24          1HB       LYS  24  -0.440  13.213   2.729
  168   2HB   LYS  24          2HB       LYS  24   0.137  14.862   2.924
  169   1HG   LYS  24          1HG       LYS  24  -2.207  15.719   2.480
  170   2HG   LYS  24          2HG       LYS  24  -2.793  14.079   2.276
  171   1HD   LYS  24          1HD       LYS  24  -1.499  15.165   4.863
  172   2HD   LYS  24          2HD       LYS  24  -3.231  15.176   4.542
  173   1HE   LYS  24          1HE       LYS  24  -3.267  12.648   4.403
  174   2HE   LYS  24          2HE       LYS  24  -1.526  12.597   4.718
  175   1HZ   LYS  24          1HZ       LYS  24  -1.950  13.703   6.860
  176   2HZ   LYS  24          2HZ       LYS  24  -3.572  13.728   6.563
  177   3HZ   LYS  24          3HZ       LYS  24  -2.788  12.285   6.746
  178   1HN   NH2  24          1HN       NH2  24   0.011  17.689   0.282
  179   2HN   NH2  24          2HN       NH2  24   0.568  16.635   1.673
  Start of MODEL    5
    1   1H    ACE   1          1HA       ACE   1  -7.862  10.277   0.631
    2   2H    ACE   1          2HA       ACE   1  -9.263   9.168   0.638
    3   3H    ACE   1          3HA       ACE   1  -9.283  10.629  -0.371
    4    HA   PRO   1           HA       PRO   1  -7.277  10.090   2.891
    5   1HB   PRO   1          1HB       PRO   1  -8.349   9.825   5.719
    6   2HB   PRO   1          2HB       PRO   1  -6.747  10.359   5.168
    7   1HG   PRO   1          1HG       PRO   1  -8.502  12.216   6.002
    8   2HG   PRO   1          2HG       PRO   1  -7.602  12.528   4.488
    9   1HD   PRO   1          1HD       PRO   1 -10.421  11.280   4.754
   10   2HD   PRO   1          2HD       PRO   1  -9.934  12.727   3.792
   11    H    CYS   2           H        CYS   2  -6.770   8.320   4.325
   12    HA   CYS   2           HA       CYS   2  -7.058   6.263   2.453
   13   1HB   CYS   2          1HB       CYS   2  -5.081   6.287   3.230
   14   2HB   CYS   2          2HB       CYS   2  -5.470   6.264   4.983
   15    HA   PRO   3           HA       PRO   3 -10.625   3.817   4.080
   16   1HB   PRO   3          1HB       PRO   3 -10.100   2.011   1.708
   17   2HB   PRO   3          2HB       PRO   3 -11.576   2.865   2.160
   18   1HG   PRO   3          1HG       PRO   3 -10.003   3.721   0.057
   19   2HG   PRO   3          2HG       PRO   3 -10.879   4.879   1.079
   20   1HD   PRO   3          1HD       PRO   3  -7.892   4.160   1.231
   21   2HD   PRO   3          2HD       PRO   3  -8.680   5.733   1.353
   22    HA   PRO   4           HA       PRO   4  -8.194   0.534   6.208
   23   1HB   PRO   4          1HB       PRO   4 -10.212  -1.065   7.292
   24   2HB   PRO   4          2HB       PRO   4  -9.752   0.535   7.894
   25   1HG   PRO   4          1HG       PRO   4 -12.050  -0.150   5.992
   26   2HG   PRO   4          2HG       PRO   4 -12.106   0.879   7.440
   27   1HD   PRO   4          1HD       PRO   4 -11.872   1.950   4.911
   28   2HD   PRO   4          2HD       PRO   4 -11.047   2.717   6.303
   29    H    VAL   5           H        VAL   5 -10.586  -0.596   3.838
   30    HA   VAL   5           HA       VAL   5  -9.309  -3.231   3.328
   31    HB   VAL   5           HB       VAL   5 -11.222  -1.712   1.662
   32   1HG1  VAL   5          1HG1      VAL   5 -11.657  -3.860   0.393
   33   2HG1  VAL   5          2HG1      VAL   5 -10.015  -3.259   0.148
   34   3HG1  VAL   5          3HG1      VAL   5 -10.292  -4.620   1.258
   35   1HG2  VAL   5          1HG2      VAL   5 -12.950  -3.387   2.417
   36   2HG2  VAL   5          2HG2      VAL   5 -11.737  -4.156   3.479
   37   3HG2  VAL   5          3HG2      VAL   5 -12.295  -2.490   3.789
   38    H    CYS   6           H        CYS   6  -9.061  -0.024   1.706
   39    HA   CYS   6           HA       CYS   6  -6.865  -0.756  -0.085
   40   1HB   CYS   6          1HB       CYS   6  -7.930   1.905   0.956
   41   2HB   CYS   6          2HB       CYS   6  -6.463   1.869  -0.014
   42    H    VAL   7           H        VAL   7  -6.633  -0.257   3.284
   43    HA   VAL   7           HA       VAL   7  -3.708   0.326   3.341
   44    HB   VAL   7           HB       VAL   7  -5.478  -0.785   5.561
   45   1HG1  VAL   7          1HG1      VAL   7  -3.162  -1.602   6.015
   46   2HG1  VAL   7          2HG1      VAL   7  -2.504   0.036   5.785
   47   3HG1  VAL   7          3HG1      VAL   7  -3.588  -0.322   7.156
   48   1HG2  VAL   7          1HG2      VAL   7  -4.183   2.009   5.186
   49   2HG2  VAL   7          2HG2      VAL   7  -5.908   1.638   5.001
   50   3HG2  VAL   7          3HG2      VAL   7  -5.160   1.506   6.591
   51    H    ALA   8           H        ALA   8  -5.562  -2.594   3.216
   52    HA   ALA   8           HA       ALA   8  -3.193  -4.413   2.780
   53   1HB   ALA   8          1HB       ALA   8  -4.879  -6.147   2.182
   54   2HB   ALA   8          2HB       ALA   8  -5.257  -5.397   3.748
   55   3HB   ALA   8          3HB       ALA   8  -6.193  -4.956   2.300
   56    H    GLN   9           H        GLN   9  -5.831  -3.147   0.594
   57    HA   GLN   9           HA       GLN   9  -4.102  -3.728  -1.752
   58   1HB   GLN   9          1HB       GLN   9  -6.220  -3.485  -3.136
   59   2HB   GLN   9          2HB       GLN   9  -6.034  -4.932  -2.166
   60   1HG   GLN   9          1HG       GLN   9  -7.683  -4.127  -0.514
   61   2HG   GLN   9          2HG       GLN   9  -7.782  -2.554  -1.279
   62   1HE2  GLN   9          1HE2      GLN   9  -8.923  -2.374  -3.286
   63   2HE2  GLN   9          2HE2      GLN   9 -10.057  -3.707  -3.839
   64    H    CYS  10           H        CYS  10  -2.822  -1.805  -1.649
   65    HA   CYS  10           HA       CYS  10  -4.357   0.761  -1.841
   66   1HB   CYS  10          1HB       CYS  10  -2.442   2.027  -1.421
   67   2HB   CYS  10          2HB       CYS  10  -2.371   0.653  -0.323
   68    H    VAL  11           H        VAL  11  -5.298   0.565  -3.562
   69    HA   VAL  11           HA       VAL  11  -4.176   0.317  -6.226
   70    HB   VAL  11           HB       VAL  11  -6.471  -0.039  -6.872
   71   1HG1  VAL  11          1HG1      VAL  11  -5.096  -1.921  -6.044
   72   2HG1  VAL  11          2HG1      VAL  11  -5.624  -1.625  -4.398
   73   3HG1  VAL  11          3HG1      VAL  11  -6.819  -2.171  -5.582
   74   1HG2  VAL  11          1HG2      VAL  11  -8.363  -0.180  -5.248
   75   2HG2  VAL  11          2HG2      VAL  11  -7.305   0.314  -3.907
   76   3HG2  VAL  11          3HG2      VAL  11  -7.694   1.476  -5.193
   77    HA   PRO  12           HA       PRO  12  -4.677   4.451  -7.791
   78   1HB   PRO  12          1HB       PRO  12  -6.349   3.394 -10.156
   79   2HB   PRO  12          2HB       PRO  12  -4.877   4.390 -10.218
   80   1HG   PRO  12          1HG       PRO  12  -4.781   1.701 -10.752
   81   2HG   PRO  12          2HG       PRO  12  -3.468   2.478  -9.835
   82   1HD   PRO  12          1HD       PRO  12  -5.737   0.750  -8.679
   83   2HD   PRO  12          2HD       PRO  12  -4.067   0.794  -8.252
   84    H    THR  13           H        THR  13  -7.719   2.958  -7.314
   85    HA   THR  13           HA       THR  13  -9.202   5.570  -7.154
   86    HB   THR  13           HB       THR  13 -10.961   4.374  -5.889
   87    HG1  THR  13           HG1      THR  13  -9.617   2.863  -4.883
   88   1HG2  THR  13          1HG2      THR  13 -11.811   2.881  -7.644
   89   2HG2  THR  13          2HG2      THR  13 -11.095   4.332  -8.397
   90   3HG2  THR  13          3HG2      THR  13 -10.208   2.786  -8.414
   91    H    CYS  14           H        CYS  14  -6.935   3.931  -5.133
   92    HA   CYS  14           HA       CYS  14  -7.708   5.436  -2.606
   93   1HB   CYS  14          2HB       CYS  14  -6.325   2.881  -3.158
   94   2HB   CYS  14          1HB       CYS  14  -6.229   3.752  -1.647
   95    HA   PRO  15           HA       PRO  15  -3.970   7.943  -2.971
   96   1HB   PRO  15          1HB       PRO  15  -3.595   8.708  -0.310
   97   2HB   PRO  15          2HB       PRO  15  -4.878   9.286  -1.361
   98   1HG   PRO  15          1HG       PRO  15  -5.043   7.184   0.820
   99   2HG   PRO  15          2HG       PRO  15  -6.231   8.423   0.404
  100   1HD   PRO  15          1HD       PRO  15  -6.508   5.729  -0.520
  101   2HD   PRO  15          2HD       PRO  15  -7.170   7.096  -1.320
  102    H    GLN  16           H        GLN  16  -1.772   8.251  -2.353
  103    HA   GLN  16           HA       GLN  16  -0.284   5.795  -2.021
  104   1HB   GLN  16          1HB       GLN  16   1.726   6.955  -2.547
  105   2HB   GLN  16          2HB       GLN  16   0.477   7.509  -3.624
  106   1HG   GLN  16          1HG       GLN  16   1.553   9.068  -1.177
  107   2HG   GLN  16          2HG       GLN  16   2.090   9.289  -2.820
  108   1HE2  GLN  16          1HE2      GLN  16   0.627  10.313  -4.344
  109   2HE2  GLN  16          2HE2      GLN  16  -0.763  11.340  -3.722
  110    H    TYR  17           H        TYR  17  -0.913   8.253   0.356
  111    HA   TYR  17           HA       TYR  17   0.683   6.994   2.484
  112   1HB   TYR  17          1HB       TYR  17  -0.635   8.416   3.904
  113   2HB   TYR  17          2HB       TYR  17   0.182   9.305   2.687
  114    HD1  TYR  17           HD1      TYR  17  -3.216   8.157   3.860
  115    HD2  TYR  17           HD2      TYR  17  -1.088  10.758   1.158
  116    HE1  TYR  17           HE1      TYR  17  -5.261   9.386   3.415
  117    HE2  TYR  17           HE2      TYR  17  -3.160  11.971   0.704
  118    HH   TYR  17           HH       TYR  17  -6.222  11.082   2.287
  119    H    CYS  18           H        CYS  18  -2.201   6.004   0.831
  120    HA   CYS  18           HA       CYS  18  -3.118   4.243   2.968
  121   1HB   CYS  18          1HB       CYS  18  -4.508   5.145   0.792
  122   2HB   CYS  18          2HB       CYS  18  -4.029   3.603   0.147
  123    H    CYS  19           H        CYS  19  -0.709   4.059   0.531
  124    HA   CYS  19           HA       CYS  19  -0.171   1.103   0.676
  125   1HB   CYS  19          1HB       CYS  19   1.719   3.332  -0.236
  126   2HB   CYS  19          2HB       CYS  19   2.016   1.588  -0.315
  127    HA   PRO  20           HA       PRO  20   2.476   1.207   4.624
  128   1HB   PRO  20          1HB       PRO  20   2.987  -1.506   3.459
  129   2HB   PRO  20          2HB       PRO  20   2.633  -1.028   5.121
  130   1HG   PRO  20          1HG       PRO  20   0.756  -2.282   3.547
  131   2HG   PRO  20          2HG       PRO  20   0.226  -0.920   4.577
  132   1HD   PRO  20          1HD       PRO  20   1.120  -0.701   1.601
  133   2HD   PRO  20          2HD       PRO  20  -0.444  -0.205   2.360
  134    H    ALA  21           H        ALA  21   4.331  -0.318   4.189
  135    HA   ALA  21           HA       ALA  21   6.782  -0.153   4.278
  136   1HB   ALA  21          1HB       ALA  21   8.172   1.351   3.028
  137   2HB   ALA  21          2HB       ALA  21   7.166   0.331   1.970
  138   3HB   ALA  21          3HB       ALA  21   6.746   2.061   2.211
  139    H    LYS  22           H        LYS  22   6.326   0.270   6.168
  140    HA   LYS  22           HA       LYS  22   5.524   2.796   7.412
  141   1HB   LYS  22          1HB       LYS  22   5.834   1.841   9.605
  142   2HB   LYS  22          2HB       LYS  22   4.977   0.762   8.526
  143   1HG   LYS  22          1HG       LYS  22   7.102  -0.635   8.248
  144   2HG   LYS  22          2HG       LYS  22   7.942   0.466   9.323
  145   1HD   LYS  22          1HD       LYS  22   7.355  -1.439  10.647
  146   2HD   LYS  22          2HD       LYS  22   6.370  -0.105  11.200
  147   1HE   LYS  22          1HE       LYS  22   4.981  -2.085  11.182
  148   2HE   LYS  22          2HE       LYS  22   4.374  -1.040   9.905
  149   1HZ   LYS  22          1HZ       LYS  22   6.170  -3.392   9.493
  150   2HZ   LYS  22          2HZ       LYS  22   4.552  -3.340   9.165
  151   3HZ   LYS  22          3HZ       LYS  22   5.603  -2.418   8.286
  152    H    ARG  23           H        ARG  23   6.558   4.489   8.132
  153    HA   ARG  23           HA       ARG  23   8.185   6.101   8.524
  154   1HB   ARG  23          1HB       ARG  23  10.295   3.924   8.931
  155   2HB   ARG  23          2HB       ARG  23  10.525   5.644   9.174
  156   1HG   ARG  23          1HG       ARG  23   8.744   5.668  10.957
  157   2HG   ARG  23          2HG       ARG  23   8.489   3.937  10.733
  158   1HD   ARG  23          1HD       ARG  23  10.899   3.484  11.385
  159   2HD   ARG  23          2HD       ARG  23  11.160   5.221  11.624
  160    HE   ARG  23           HE       ARG  23   8.866   4.447  13.252
  161   1HH1  ARG  23          2HH1      ARG  23  12.378   3.920  13.171
  162   2HH1  ARG  23          1HH1      ARG  23  12.404   3.675  14.989
  163   1HH2  ARG  23          1HH2      ARG  23   9.005   4.153  15.316
  164   2HH2  ARG  23          2HH2      ARG  23  10.613   3.794  16.119
  165    H    LYS  24           H        LYS  24   7.896   6.955   6.557
  166    HA   LYS  24           HA       LYS  24  10.024   6.489   4.436
  167   1HB   LYS  24          1HB       LYS  24   8.126   4.906   3.956
  168   2HB   LYS  24          2HB       LYS  24   7.013   6.264   3.844
  169   1HG   LYS  24          1HG       LYS  24   8.305   7.153   1.849
  170   2HG   LYS  24          2HG       LYS  24   9.496   5.886   2.055
  171   1HD   LYS  24          1HD       LYS  24   8.148   5.206   0.249
  172   2HD   LYS  24          2HD       LYS  24   7.749   4.118   1.548
  173   1HE   LYS  24          1HE       LYS  24   6.018   6.590   0.790
  174   2HE   LYS  24          2HE       LYS  24   5.825   5.012   0.041
  175   1HZ   LYS  24          1HZ       LYS  24   4.271   5.286   1.845
  176   2HZ   LYS  24          2HZ       LYS  24   5.309   4.056   2.211
  177   3HZ   LYS  24          3HZ       LYS  24   5.480   5.526   2.947
  178   1HN   NH2  24          1HN       NH2  24   7.851  10.019   4.301
  179   2HN   NH2  24          2HN       NH2  24   6.944   8.443   4.540
  Start of MODEL    6
    1   1H    ACE   1          1HA       ACE   1  -4.095   7.481   6.165
    2   2H    ACE   1          2HA       ACE   1  -3.199   8.214   7.510
    3   3H    ACE   1          3HA       ACE   1  -4.857   7.655   7.775
    4    HA   PRO   1           HA       PRO   1  -7.001   8.151   7.323
    5   1HB   PRO   1          1HB       PRO   1  -9.306   9.268   6.400
    6   2HB   PRO   1          2HB       PRO   1  -8.415   9.912   7.786
    7   1HG   PRO   1          1HG       PRO   1  -8.333  10.913   4.889
    8   2HG   PRO   1          2HG       PRO   1  -8.572  11.876   6.367
    9   1HD   PRO   1          1HD       PRO   1  -6.073  11.561   5.135
   10   2HD   PRO   1          2HD       PRO   1  -6.236  11.799   6.901
   11    H    CYS   2           H        CYS   2  -5.868   6.741   5.908
   12    HA   CYS   2           HA       CYS   2  -6.708   6.191   3.146
   13   1HB   CYS   2          1HB       CYS   2  -4.589   5.540   3.878
   14   2HB   CYS   2          2HB       CYS   2  -5.172   4.398   5.119
   15    HA   PRO   3           HA       PRO   3 -10.557   3.805   4.014
   16   1HB   PRO   3          1HB       PRO   3  -9.798   2.124   1.585
   17   2HB   PRO   3          2HB       PRO   3 -11.310   2.976   1.929
   18   1HG   PRO   3          1HG       PRO   3  -9.515   3.994   0.130
   19   2HG   PRO   3          2HG       PRO   3 -10.380   5.089   1.233
   20   1HD   PRO   3          1HD       PRO   3  -7.506   4.034   1.528
   21   2HD   PRO   3          2HD       PRO   3  -8.100   5.679   1.761
   22    HA   PRO   4           HA       PRO   4  -8.738   0.094   6.128
   23   1HB   PRO   4          1HB       PRO   4 -11.042  -1.204   7.030
   24   2HB   PRO   4          2HB       PRO   4 -10.395   0.286   7.735
   25   1HG   PRO   4          1HG       PRO   4 -12.634   0.027   5.663
   26   2HG   PRO   4          2HG       PRO   4 -12.647   0.974   7.173
   27   1HD   PRO   4          1HD       PRO   4 -12.080   2.120   4.709
   28   2HD   PRO   4          2HD       PRO   4 -11.280   2.709   6.198
   29    H    VAL   5           H        VAL   5 -10.958  -0.355   3.453
   30    HA   VAL   5           HA       VAL   5 -10.092  -3.156   2.902
   31    HB   VAL   5           HB       VAL   5 -11.639  -1.290   1.211
   32   1HG1  VAL   5          1HG1      VAL   5 -12.266  -3.273  -0.248
   33   2HG1  VAL   5          2HG1      VAL   5 -10.557  -2.860  -0.338
   34   3HG1  VAL   5          3HG1      VAL   5 -11.067  -4.261   0.632
   35   1HG2  VAL   5          1HG2      VAL   5 -12.639  -3.751   2.788
   36   2HG2  VAL   5          2HG2      VAL   5 -12.979  -2.050   3.190
   37   3HG2  VAL   5          3HG2      VAL   5 -13.642  -2.747   1.709
   38    H    CYS   6           H        CYS   6  -9.085   0.052   1.651
   39    HA   CYS   6           HA       CYS   6  -6.966  -0.853  -0.105
   40   1HB   CYS   6          1HB       CYS   6  -7.714   1.598   0.403
   41   2HB   CYS   6          2HB       CYS   6  -6.778   1.596   1.842
   42    H    VAL   7           H        VAL   7  -7.001  -0.529   3.236
   43    HA   VAL   7           HA       VAL   7  -4.105  -0.937   3.847
   44    HB   VAL   7           HB       VAL   7  -6.488  -1.433   5.685
   45   1HG1  VAL   7          1HG1      VAL   7  -3.506  -1.506   6.492
   46   2HG1  VAL   7          2HG1      VAL   7  -4.886  -1.469   7.616
   47   3HG1  VAL   7          3HG1      VAL   7  -4.656  -2.864   6.558
   48   1HG2  VAL   7          1HG2      VAL   7  -5.739   0.710   6.787
   49   2HG2  VAL   7          2HG2      VAL   7  -4.399   0.864   5.627
   50   3HG2  VAL   7          3HG2      VAL   7  -6.076   0.999   5.078
   51    H    ALA   8           H        ALA   8  -6.497  -3.263   3.015
   52    HA   ALA   8           HA       ALA   8  -4.426  -5.481   2.787
   53   1HB   ALA   8          1HB       ALA   8  -6.248  -6.842   1.781
   54   2HB   ALA   8          2HB       ALA   8  -6.724  -6.217   3.375
   55   3HB   ALA   8          3HB       ALA   8  -7.376  -5.473   1.893
   56    H    GLN   9           H        GLN   9  -6.458  -3.453   0.516
   57    HA   GLN   9           HA       GLN   9  -4.668  -4.254  -1.719
   58   1HB   GLN   9          1HB       GLN   9  -6.595  -3.677  -3.231
   59   2HB   GLN   9          2HB       GLN   9  -6.725  -5.144  -2.258
   60   1HG   GLN   9          1HG       GLN   9  -8.396  -4.151  -0.797
   61   2HG   GLN   9          2HG       GLN   9  -8.144  -2.546  -1.459
   62   1HE2  GLN   9          1HE2      GLN   9  -9.715  -5.606  -1.991
   63   2HE2  GLN   9          2HE2      GLN   9 -10.644  -5.075  -3.483
   64    H    CYS  10           H        CYS  10  -3.129  -2.548  -1.527
   65    HA   CYS  10           HA       CYS  10  -4.222   0.231  -1.748
   66   1HB   CYS  10          1HB       CYS  10  -2.143  -0.548  -0.255
   67   2HB   CYS  10          2HB       CYS  10  -1.193  -0.239  -1.719
   68    H    VAL  11           H        VAL  11  -5.097   0.214  -3.497
   69    HA   VAL  11           HA       VAL  11  -3.870   0.082  -6.132
   70    HB   VAL  11           HB       VAL  11  -6.133  -0.078  -6.891
   71   1HG1  VAL  11          1HG1      VAL  11  -5.642  -1.887  -4.462
   72   2HG1  VAL  11          2HG1      VAL  11  -6.740  -2.246  -5.800
   73   3HG1  VAL  11          3HG1      VAL  11  -4.971  -2.122  -6.073
   74   1HG2  VAL  11          1HG2      VAL  11  -7.339   1.442  -5.225
   75   2HG2  VAL  11          2HG2      VAL  11  -8.131  -0.151  -5.372
   76   3HG2  VAL  11          3HG2      VAL  11  -7.113   0.220  -3.963
   77    HA   PRO  12           HA       PRO  12  -4.032   4.387  -7.298
   78   1HB   PRO  12          1HB       PRO  12  -5.682   3.676  -9.796
   79   2HB   PRO  12          2HB       PRO  12  -4.152   4.573  -9.720
   80   1HG   PRO  12          1HG       PRO  12  -4.208   1.949 -10.511
   81   2HG   PRO  12          2HG       PRO  12  -2.883   2.545  -9.484
   82   1HD   PRO  12          1HD       PRO  12  -5.294   0.872  -8.576
   83   2HD   PRO  12          2HD       PRO  12  -3.636   0.756  -8.096
   84    H    THR  13           H        THR  13  -7.189   3.037  -7.243
   85    HA   THR  13           HA       THR  13  -8.594   5.669  -6.847
   86    HB   THR  13           HB       THR  13 -10.502   4.391  -5.927
   87    HG1  THR  13           HG1      THR  13 -10.430   2.147  -6.015
   88   1HG2  THR  13          1HG2      THR  13 -11.218   3.201  -7.946
   89   2HG2  THR  13          2HG2      THR  13 -10.391   4.709  -8.410
   90   3HG2  THR  13          3HG2      THR  13  -9.550   3.145  -8.572
   91    H    CYS  14           H        CYS  14  -6.533   3.760  -4.920
   92    HA   CYS  14           HA       CYS  14  -7.479   4.925  -2.271
   93   1HB   CYS  14          1HB       CYS  14  -7.232   2.999  -1.641
   94   2HB   CYS  14          2HB       CYS  14  -6.071   2.455  -2.860
   95    HA   PRO  15           HA       PRO  15  -5.018   8.385  -2.658
   96   1HB   PRO  15          1HB       PRO  15  -4.440   9.063   0.029
   97   2HB   PRO  15          2HB       PRO  15  -5.975   9.286  -0.805
   98   1HG   PRO  15          1HG       PRO  15  -5.201   7.099   1.136
   99   2HG   PRO  15          2HG       PRO  15  -6.764   7.887   0.958
  100   1HD   PRO  15          1HD       PRO  15  -6.279   5.328  -0.174
  101   2HD   PRO  15          2HD       PRO  15  -7.394   6.424  -0.832
  102    H    GLN  16           H        GLN  16  -3.018   9.513  -2.479
  103    HA   GLN  16           HA       GLN  16  -0.801   7.720  -2.835
  104   1HB   GLN  16          1HB       GLN  16  -0.809  10.792  -2.976
  105   2HB   GLN  16          2HB       GLN  16   0.574   9.801  -3.431
  106   1HG   GLN  16          1HG       GLN  16  -0.774   8.649  -5.215
  107   2HG   GLN  16          2HG       GLN  16  -2.179   9.625  -4.816
  108   1HE2  GLN  16          1HE2      GLN  16  -2.197  11.831  -5.463
  109   2HE2  GLN  16          2HE2      GLN  16  -0.937  12.507  -6.613
  110    H    TYR  17           H        TYR  17  -1.411   9.753  -0.091
  111    HA   TYR  17           HA       TYR  17   0.999   9.069   1.409
  112   1HB   TYR  17          1HB       TYR  17  -0.369   9.720   3.298
  113   2HB   TYR  17          2HB       TYR  17  -0.303  10.944   2.099
  114    HD1  TYR  17           HD1      TYR  17  -2.554   8.254   3.534
  115    HD2  TYR  17           HD2      TYR  17  -2.378  11.929   1.298
  116    HE1  TYR  17           HE1      TYR  17  -4.986   8.444   3.642
  117    HE2  TYR  17           HE2      TYR  17  -4.820  12.138   1.472
  118    HH   TYR  17           HH       TYR  17  -6.777   9.652   3.122
  119    H    CYS  18           H        CYS  18  -1.841   7.159   0.435
  120    HA   CYS  18           HA       CYS  18  -1.387   5.146   2.513
  121   1HB   CYS  18          1HB       CYS  18  -3.721   5.741   1.680
  122   2HB   CYS  18          2HB       CYS  18  -3.387   4.829   0.221
  123    H    CYS  19           H        CYS  19  -1.100   5.323  -0.943
  124    HA   CYS  19           HA       CYS  19   0.343   2.635  -1.122
  125   1HB   CYS  19          1HB       CYS  19  -0.607   4.331  -3.472
  126   2HB   CYS  19          2HB       CYS  19  -0.045   2.647  -3.468
  127    HA   PRO  20           HA       PRO  20   4.511   4.628  -2.222
  128   1HB   PRO  20          1HB       PRO  20   4.812   1.645  -2.777
  129   2HB   PRO  20          2HB       PRO  20   5.939   2.725  -1.973
  130   1HG   PRO  20          1HG       PRO  20   4.486   0.917  -0.549
  131   2HG   PRO  20          2HG       PRO  20   4.610   2.575   0.118
  132   1HD   PRO  20          1HD       PRO  20   2.374   1.528  -1.778
  133   2HD   PRO  20          2HD       PRO  20   2.188   2.189  -0.094
  134    H    ALA  21           H        ALA  21   5.520   3.301  -3.897
  135    HA   ALA  21           HA       ALA  21   4.248   2.364  -6.246
  136   1HB   ALA  21          1HB       ALA  21   5.182   3.553  -8.146
  137   2HB   ALA  21          2HB       ALA  21   4.125   4.610  -7.177
  138   3HB   ALA  21          3HB       ALA  21   5.911   4.791  -7.077
  139    H    LYS  22           H        LYS  22   5.233   0.817  -5.468
  140    HA   LYS  22           HA       LYS  22   8.233   0.450  -5.282
  141   1HB   LYS  22          1HB       LYS  22   7.881  -1.712  -4.264
  142   2HB   LYS  22          2HB       LYS  22   7.026  -0.418  -3.457
  143   1HG   LYS  22          1HG       LYS  22   4.844  -1.239  -4.637
  144   2HG   LYS  22          2HG       LYS  22   5.775  -2.596  -5.240
  145   1HD   LYS  22          1HD       LYS  22   4.647  -3.415  -3.339
  146   2HD   LYS  22          2HD       LYS  22   6.324  -3.268  -2.843
  147   1HE   LYS  22          1HE       LYS  22   5.763  -1.081  -1.642
  148   2HE   LYS  22          2HE       LYS  22   4.090  -1.207  -2.193
  149   1HZ   LYS  22          1HZ       LYS  22   4.344  -2.057   0.049
  150   2HZ   LYS  22          2HZ       LYS  22   3.896  -3.295  -0.944
  151   3HZ   LYS  22          3HZ       LYS  22   5.462  -3.178  -0.428
  152    H    ARG  23           H        ARG  23   9.200   0.304  -7.146
  153    HA   ARG  23           HA       ARG  23   8.542  -1.793  -9.199
  154   1HB   ARG  23          1HB       ARG  23   8.159  -0.225 -11.075
  155   2HB   ARG  23          2HB       ARG  23   6.903  -0.197  -9.859
  156   1HG   ARG  23          1HG       ARG  23   7.945   1.964  -8.906
  157   2HG   ARG  23          2HG       ARG  23   9.054   1.970 -10.278
  158   1HD   ARG  23          1HD       ARG  23   7.092   2.097 -11.874
  159   2HD   ARG  23          2HD       ARG  23   5.974   1.992 -10.504
  160    HE   ARG  23           HE       ARG  23   7.836   4.259 -10.120
  161   1HH1  ARG  23          2HH1      ARG  23   4.917   3.350 -11.930
  162   2HH1  ARG  23          1HH1      ARG  23   4.412   5.112 -12.030
  163   1HH2  ARG  23          1HH2      ARG  23   7.168   6.225 -10.292
  164   2HH2  ARG  23          2HH2      ARG  23   5.606   6.629 -11.168
  165    H    LYS  24           H        LYS  24  10.344  -2.521  -9.992
  166    HA   LYS  24           HA       LYS  24  12.712  -0.731 -10.552
  167   1HB   LYS  24          1HB       LYS  24  13.016  -1.542  -8.161
  168   2HB   LYS  24          2HB       LYS  24  13.018  -3.194  -8.732
  169   1HG   LYS  24          1HG       LYS  24  15.290  -2.581  -8.365
  170   2HG   LYS  24          2HG       LYS  24  15.107  -2.715 -10.107
  171   1HD   LYS  24          1HD       LYS  24  14.931  -0.181 -10.268
  172   2HD   LYS  24          2HD       LYS  24  15.069  -0.064  -8.508
  173   1HE   LYS  24          1HE       LYS  24  17.379  -1.122  -8.625
  174   2HE   LYS  24          2HE       LYS  24  17.236  -1.248 -10.385
  175   1HZ   LYS  24          1HZ       LYS  24  17.173   1.305  -8.847
  176   2HZ   LYS  24          2HZ       LYS  24  18.446   0.734  -9.735
  177   3HZ   LYS  24          3HZ       LYS  24  17.045   1.185 -10.487
  178   1HN   NH2  24          1HN       NH2  24  12.215  -4.350 -10.561
  179   2HN   NH2  24          2HN       NH2  24  12.563  -4.455 -12.360
  Start of MODEL    7
    1   1H    ACE   1          1HA       ACE   1  -7.515  10.250   0.009
    2   2H    ACE   1          2HA       ACE   1  -8.820   9.029  -0.030
    3   3H    ACE   1          3HA       ACE   1  -8.832  10.387  -1.174
    4    HA   PRO   1           HA       PRO   1  -7.291  10.083   2.385
    5   1HB   PRO   1          1HB       PRO   1  -8.794   9.994   5.030
    6   2HB   PRO   1          2HB       PRO   1  -7.118  10.486   4.709
    7   1HG   PRO   1          1HG       PRO   1  -8.952  12.397   5.143
    8   2HG   PRO   1          2HG       PRO   1  -7.835  12.607   3.757
    9   1HD   PRO   1          1HD       PRO   1 -10.674  11.365   3.686
   10   2HD   PRO   1          2HD       PRO   1 -10.048  12.761   2.730
   11    H    CYS   2           H        CYS   2  -7.013   8.400   3.975
   12    HA   CYS   2           HA       CYS   2  -7.122   6.251   2.163
   13   1HB   CYS   2          1HB       CYS   2  -5.204   6.367   3.061
   14   2HB   CYS   2          2HB       CYS   2  -5.702   6.440   4.780
   15    HA   PRO   3           HA       PRO   3 -10.755   3.811   3.674
   16   1HB   PRO   3          1HB       PRO   3 -10.033   1.921   1.425
   17   2HB   PRO   3          2HB       PRO   3 -11.557   2.762   1.754
   18   1HG   PRO   3          1HG       PRO   3  -9.873   3.547  -0.292
   19   2HG   PRO   3          2HG       PRO   3 -10.836   4.732   0.624
   20   1HD   PRO   3          1HD       PRO   3  -7.848   4.081   1.005
   21   2HD   PRO   3          2HD       PRO   3  -8.662   5.646   0.982
   22    HA   PRO   4           HA       PRO   4  -8.239   0.736   6.099
   23   1HB   PRO   4          1HB       PRO   4 -10.972  -0.587   6.533
   24   2HB   PRO   4          2HB       PRO   4  -9.694  -0.258   7.723
   25   1HG   PRO   4          1HG       PRO   4 -11.846   1.397   7.581
   26   2HG   PRO   4          2HG       PRO   4 -10.223   2.108   7.762
   27   1HD   PRO   4          1HD       PRO   4 -11.896   1.889   5.201
   28   2HD   PRO   4          2HD       PRO   4 -10.912   3.255   5.811
   29    H    VAL   5           H        VAL   5 -10.503  -0.571   3.681
   30    HA   VAL   5           HA       VAL   5  -9.069  -3.171   3.376
   31    HB   VAL   5           HB       VAL   5 -10.999  -1.921   1.516
   32   1HG1  VAL   5          1HG1      VAL   5  -9.642  -3.580   0.248
   33   2HG1  VAL   5          2HG1      VAL   5  -9.938  -4.813   1.492
   34   3HG1  VAL   5          3HG1      VAL   5 -11.276  -4.217   0.475
   35   1HG2  VAL   5          1HG2      VAL   5 -12.147  -2.491   3.661
   36   2HG2  VAL   5          2HG2      VAL   5 -12.693  -3.586   2.383
   37   3HG2  VAL   5          3HG2      VAL   5 -11.501  -4.148   3.587
   38    H    CYS   6           H        CYS   6  -8.904  -0.043   1.584
   39    HA   CYS   6           HA       CYS   6  -6.669  -0.867  -0.107
   40   1HB   CYS   6          1HB       CYS   6  -7.860   1.808   0.612
   41   2HB   CYS   6          2HB       CYS   6  -6.253   1.814  -0.085
   42    H    VAL   7           H        VAL   7  -6.573  -0.033   3.216
   43    HA   VAL   7           HA       VAL   7  -3.689   0.599   3.436
   44    HB   VAL   7           HB       VAL   7  -5.522  -0.629   5.539
   45   1HG1  VAL   7          1HG1      VAL   7  -2.638   0.408   5.953
   46   2HG1  VAL   7          2HG1      VAL   7  -3.780  -0.039   7.252
   47   3HG1  VAL   7          3HG1      VAL   7  -3.190  -1.274   6.136
   48   1HG2  VAL   7          1HG2      VAL   7  -4.405   2.250   5.259
   49   2HG2  VAL   7          2HG2      VAL   7  -6.087   1.765   4.946
   50   3HG2  VAL   7          3HG2      VAL   7  -5.441   1.664   6.585
   51    H    ALA   8           H        ALA   8  -5.366  -2.420   3.306
   52    HA   ALA   8           HA       ALA   8  -2.881  -4.087   2.839
   53   1HB   ALA   8          1HB       ALA   8  -4.523  -5.934   2.365
   54   2HB   ALA   8          2HB       ALA   8  -4.848  -5.167   3.930
   55   3HB   ALA   8          3HB       ALA   8  -5.881  -4.802   2.535
   56    H    GLN   9           H        GLN   9  -5.698  -3.106   0.801
   57    HA   GLN   9           HA       GLN   9  -4.288  -3.945  -1.634
   58   1HB   GLN   9          1HB       GLN   9  -7.247  -3.210  -1.286
   59   2HB   GLN   9          2HB       GLN   9  -6.557  -4.127  -2.608
   60   1HG   GLN   9          1HG       GLN   9  -6.801  -5.034   0.328
   61   2HG   GLN   9          2HG       GLN   9  -7.945  -5.376  -0.940
   62   1HE2  GLN   9          1HE2      GLN   9  -4.917  -6.362   0.440
   63   2HE2  GLN   9          2HE2      GLN   9  -4.627  -7.765  -0.703
   64    H    CYS  10           H        CYS  10  -2.975  -2.029  -1.828
   65    HA   CYS  10           HA       CYS  10  -4.439   0.589  -2.101
   66   1HB   CYS  10          1HB       CYS  10  -2.374   0.338  -0.664
   67   2HB   CYS  10          2HB       CYS  10  -1.385  -0.011  -2.092
   68    H    VAL  11           H        VAL  11  -5.404   0.264  -3.775
   69    HA   VAL  11           HA       VAL  11  -4.394   0.227  -6.501
   70    HB   VAL  11           HB       VAL  11  -6.676  -0.028  -7.116
   71   1HG1  VAL  11          1HG1      VAL  11  -7.175  -2.169  -5.914
   72   2HG1  VAL  11          2HG1      VAL  11  -5.402  -2.007  -6.223
   73   3HG1  VAL  11          3HG1      VAL  11  -6.059  -1.715  -4.620
   74   1HG2  VAL  11          1HG2      VAL  11  -7.761   1.537  -5.307
   75   2HG2  VAL  11          2HG2      VAL  11  -8.612  -0.013  -5.542
   76   3HG2  VAL  11          3HG2      VAL  11  -7.545   0.219  -4.147
   77    HA   PRO  12           HA       PRO  12  -4.919   4.553  -7.503
   78   1HB   PRO  12          1HB       PRO  12  -6.458   3.807 -10.069
   79   2HB   PRO  12          2HB       PRO  12  -4.960   4.754  -9.954
   80   1HG   PRO  12          1HG       PRO  12  -4.941   2.140 -10.817
   81   2HG   PRO  12          2HG       PRO  12  -3.623   2.766  -9.804
   82   1HD   PRO  12          1HD       PRO  12  -5.951   0.976  -8.877
   83   2HD   PRO  12          2HD       PRO  12  -4.282   0.930  -8.442
   84    H    THR  13           H        THR  13  -7.881   2.996  -7.074
   85    HA   THR  13           HA       THR  13  -9.367   5.582  -6.837
   86    HB   THR  13           HB       THR  13 -11.047   4.439  -5.444
   87    HG1  THR  13           HG1      THR  13  -9.645   2.970  -4.476
   88   1HG2  THR  13          1HG2      THR  13 -12.019   2.897  -7.093
   89   2HG2  THR  13          2HG2      THR  13 -11.368   4.325  -7.924
   90   3HG2  THR  13          3HG2      THR  13 -10.480   2.783  -7.975
   91    H    CYS  14           H        CYS  14  -7.114   3.877  -4.780
   92    HA   CYS  14           HA       CYS  14  -7.608   5.806  -2.516
   93   1HB   CYS  14          1HB       CYS  14  -6.750   3.863  -1.245
   94   2HB   CYS  14          2HB       CYS  14  -8.304   3.704  -2.114
   95    HA   PRO  15           HA       PRO  15  -3.782   7.808  -2.932
   96   1HB   PRO  15          1HB       PRO  15  -3.389   8.835  -0.379
   97   2HB   PRO  15          2HB       PRO  15  -4.729   9.284  -1.435
   98   1HG   PRO  15          1HG       PRO  15  -4.745   7.260   0.854
   99   2HG   PRO  15          2HG       PRO  15  -5.919   8.554   0.542
  100   1HD   PRO  15          1HD       PRO  15  -6.483   5.955  -0.362
  101   2HD   PRO  15          2HD       PRO  15  -6.955   7.351  -1.246
  102    H    GLN  16           H        GLN  16  -1.600   8.186  -2.216
  103    HA   GLN  16           HA       GLN  16  -0.135   5.737  -1.760
  104   1HB   GLN  16          1HB       GLN  16   1.000   8.568  -1.989
  105   2HB   GLN  16          2HB       GLN  16   1.986   7.122  -1.958
  106   1HG   GLN  16          1HG       GLN  16  -0.056   7.848  -4.153
  107   2HG   GLN  16          2HG       GLN  16   1.681   7.997  -4.255
  108   1HE2  GLN  16          1HE2      GLN  16  -0.925   5.872  -4.782
  109   2HE2  GLN  16          2HE2      GLN  16   0.077   4.383  -5.164
  110    H    TYR  17           H        TYR  17  -0.924   8.167   0.590
  111    HA   TYR  17           HA       TYR  17   0.590   6.891   2.772
  112   1HB   TYR  17          1HB       TYR  17  -0.852   8.241   4.154
  113   2HB   TYR  17          2HB       TYR  17   0.075   9.168   3.056
  114    HD1  TYR  17           HD1      TYR  17  -3.394   8.165   4.035
  115    HD2  TYR  17           HD2      TYR  17  -1.049  10.604   1.366
  116    HE1  TYR  17           HE1      TYR  17  -5.352   9.534   3.542
  117    HE2  TYR  17           HE2      TYR  17  -3.028  11.952   0.871
  118    HH   TYR  17           HH       TYR  17  -5.162  12.307   1.283
  119    H    CYS  18           H        CYS  18  -2.227   5.971   0.961
  120    HA   CYS  18           HA       CYS  18  -3.119   4.005   2.943
  121   1HB   CYS  18          1HB       CYS  18  -4.508   5.130   0.800
  122   2HB   CYS  18          2HB       CYS  18  -4.101   3.582   0.127
  123    H    CYS  19           H        CYS  19  -0.717   4.174   0.497
  124    HA   CYS  19           HA       CYS  19  -0.394   1.225   0.052
  125   1HB   CYS  19          1HB       CYS  19   1.434   3.517  -0.794
  126   2HB   CYS  19          2HB       CYS  19   1.718   1.810  -1.122
  127    HA   PRO  20           HA       PRO  20   2.723   0.738   3.580
  128   1HB   PRO  20          1HB       PRO  20   2.523  -1.942   3.763
  129   2HB   PRO  20          2HB       PRO  20   1.176  -0.954   4.255
  130   1HG   PRO  20          1HG       PRO  20   1.472  -2.536   1.685
  131   2HG   PRO  20          2HG       PRO  20   0.032  -2.342   2.719
  132   1HD   PRO  20          1HD       PRO  20   0.884  -0.738   0.418
  133   2HD   PRO  20          2HD       PRO  20  -0.585  -0.453   1.445
  134    H    ALA  21           H        ALA  21   3.943  -1.283   3.178
  135    HA   ALA  21           HA       ALA  21   4.785  -2.121   0.594
  136   1HB   ALA  21          1HB       ALA  21   7.196  -2.323   0.689
  137   2HB   ALA  21          2HB       ALA  21   6.671  -0.609   0.707
  138   3HB   ALA  21          3HB       ALA  21   7.254  -1.394   2.226
  139    H    LYS  22           H        LYS  22   3.431  -3.271   1.774
  140    HA   LYS  22           HA       LYS  22   4.003  -5.145   3.890
  141   1HB   LYS  22          1HB       LYS  22   1.914  -6.284   3.538
  142   2HB   LYS  22          2HB       LYS  22   1.720  -4.550   3.430
  143   1HG   LYS  22          1HG       LYS  22   1.681  -4.777   0.858
  144   2HG   LYS  22          2HG       LYS  22   1.717  -6.516   1.042
  145   1HD   LYS  22          1HD       LYS  22  -0.473  -4.661   2.161
  146   2HD   LYS  22          2HD       LYS  22  -0.581  -5.503   0.635
  147   1HE   LYS  22          1HE       LYS  22  -0.396  -6.913   3.389
  148   2HE   LYS  22          2HE       LYS  22  -1.891  -6.582   2.517
  149   1HZ   LYS  22          1HZ       LYS  22  -1.149  -8.826   2.104
  150   2HZ   LYS  22          2HZ       LYS  22  -1.094  -7.983   0.686
  151   3HZ   LYS  22          3HZ       LYS  22   0.302  -8.325   1.501
  152    H    ARG  23           H        ARG  23   4.963  -7.028   4.066
  153    HA   ARG  23           HA       ARG  23   6.088  -8.419   1.618
  154   1HB   ARG  23          1HB       ARG  23   7.609  -7.767   3.512
  155   2HB   ARG  23          2HB       ARG  23   6.722  -8.815   4.601
  156   1HG   ARG  23          1HG       ARG  23   8.715  -9.973   3.980
  157   2HG   ARG  23          2HG       ARG  23   7.392 -10.826   3.202
  158   1HD   ARG  23          1HD       ARG  23   7.965  -9.566   0.995
  159   2HD   ARG  23          2HD       ARG  23   9.309  -8.819   1.839
  160    HE   ARG  23           HE       ARG  23  10.549 -10.897   1.819
  161   1HH1  ARG  23          2HH1      ARG  23   7.274 -11.454   0.553
  162   2HH1  ARG  23          1HH1      ARG  23   7.790 -13.082  -0.112
  163   1HH2  ARG  23          1HH2      ARG  23  11.026 -12.763   1.033
  164   2HH2  ARG  23          2HH2      ARG  23   9.782 -13.779   0.151
  165    H    LYS  24           H        LYS  24   4.870  -9.940   0.766
  166    HA   LYS  24           HA       LYS  24   3.643 -12.130   2.462
  167   1HB   LYS  24          1HB       LYS  24   1.840 -10.361   2.169
  168   2HB   LYS  24          2HB       LYS  24   1.923 -10.562   0.426
  169   1HG   LYS  24          1HG       LYS  24   1.229 -12.993   0.688
  170   2HG   LYS  24          2HG       LYS  24   1.211 -12.799   2.443
  171   1HD   LYS  24          1HD       LYS  24  -0.615 -11.046   2.231
  172   2HD   LYS  24          2HD       LYS  24  -0.556 -11.204   0.484
  173   1HE   LYS  24          1HE       LYS  24  -2.462 -12.479   1.191
  174   2HE   LYS  24          2HE       LYS  24  -1.257 -13.653   0.672
  175   1HZ   LYS  24          1HZ       LYS  24  -1.813 -12.896   3.513
  176   2HZ   LYS  24          2HZ       LYS  24  -2.315 -14.283   2.771
  177   3HZ   LYS  24          3HZ       LYS  24  -0.707 -14.025   3.033
  178   1HN   NH2  24          1HN       NH2  24   4.850 -14.187  -0.195
  179   2HN   NH2  24          2HN       NH2  24   4.565 -13.902   1.595
  Start of MODEL    8
    1   1H    ACE   1          1HA       ACE   1  -9.593  10.612  -0.202
    2   2H    ACE   1          2HA       ACE   1  -8.171  10.273   0.811
    3   3H    ACE   1          3HA       ACE   1  -9.569   9.156   0.815
    4    HA   PRO   1           HA       PRO   1  -7.534  10.182   3.058
    5   1HB   PRO   1          1HB       PRO   1  -8.602   9.950   5.891
    6   2HB   PRO   1          2HB       PRO   1  -7.006  10.500   5.330
    7   1HG   PRO   1          1HG       PRO   1  -8.786  12.347   6.119
    8   2HG   PRO   1          2HG       PRO   1  -7.906  12.637   4.591
    9   1HD   PRO   1          1HD       PRO   1 -10.700  11.345   4.920
   10   2HD   PRO   1          2HD       PRO   1 -10.245  12.770   3.915
   11    H    CYS   2           H        CYS   2  -6.978   8.472   4.555
   12    HA   CYS   2           HA       CYS   2  -7.066   6.359   2.762
   13   1HB   CYS   2          1HB       CYS   2  -5.197   6.536   3.761
   14   2HB   CYS   2          2HB       CYS   2  -5.753   6.465   5.469
   15    HA   PRO   3           HA       PRO   3 -10.606   3.679   4.145
   16   1HB   PRO   3          1HB       PRO   3  -9.771   1.969   1.802
   17   2HB   PRO   3          2HB       PRO   3 -11.332   2.709   2.154
   18   1HG   PRO   3          1HG       PRO   3  -9.674   3.671   0.160
   19   2HG   PRO   3          2HG       PRO   3 -10.712   4.758   1.110
   20   1HD   PRO   3          1HD       PRO   3  -7.697   4.250   1.515
   21   2HD   PRO   3          2HD       PRO   3  -8.581   5.774   1.544
   22    HA   PRO   4           HA       PRO   4  -7.706   0.637   6.256
   23   1HB   PRO   4          1HB       PRO   4 -10.366  -0.618   7.112
   24   2HB   PRO   4          2HB       PRO   4  -8.923  -0.290   8.094
   25   1HG   PRO   4          1HG       PRO   4 -11.076   1.366   8.256
   26   2HG   PRO   4          2HG       PRO   4  -9.446   2.076   8.209
   27   1HD   PRO   4          1HD       PRO   4 -11.447   1.830   5.891
   28   2HD   PRO   4          2HD       PRO   4 -10.425   3.224   6.366
   29    H    VAL   5           H        VAL   5 -10.288  -0.386   4.087
   30    HA   VAL   5           HA       VAL   5  -9.065  -3.057   3.590
   31    HB   VAL   5           HB       VAL   5 -11.520  -2.729   3.352
   32   1HG1  VAL   5          1HG1      VAL   5 -10.962  -1.172   0.742
   33   2HG1  VAL   5          2HG1      VAL   5 -12.553  -1.703   1.349
   34   3HG1  VAL   5          3HG1      VAL   5 -11.631  -0.478   2.236
   35   1HG2  VAL   5          1HG2      VAL   5 -11.850  -4.156   1.384
   36   2HG2  VAL   5          2HG2      VAL   5 -10.228  -3.763   0.763
   37   3HG2  VAL   5          3HG2      VAL   5 -10.409  -4.680   2.277
   38    H    CYS   6           H        CYS   6  -8.738   0.114   2.013
   39    HA   CYS   6           HA       CYS   6  -6.917  -0.759  -0.106
   40   1HB   CYS   6          1HB       CYS   6  -7.850   1.621   0.242
   41   2HB   CYS   6          2HB       CYS   6  -6.733   1.900   1.518
   42    H    VAL   7           H        VAL   7  -6.411  -0.015   3.145
   43    HA   VAL   7           HA       VAL   7  -3.445  -0.064   3.265
   44    HB   VAL   7           HB       VAL   7  -5.294  -0.802   5.582
   45   1HG1  VAL   7          1HG1      VAL   7  -3.369  -0.320   7.109
   46   2HG1  VAL   7          2HG1      VAL   7  -3.019  -1.709   6.071
   47   3HG1  VAL   7          3HG1      VAL   7  -2.279  -0.131   5.710
   48   1HG2  VAL   7          1HG2      VAL   7  -4.794   1.558   6.394
   49   2HG2  VAL   7          2HG2      VAL   7  -3.863   1.874   4.914
   50   3HG2  VAL   7          3HG2      VAL   7  -5.613   1.580   4.833
   51    H    ALA   8           H        ALA   8  -5.592  -2.746   3.055
   52    HA   ALA   8           HA       ALA   8  -3.284  -4.681   2.575
   53   1HB   ALA   8          1HB       ALA   8  -5.054  -6.380   2.071
   54   2HB   ALA   8          2HB       ALA   8  -5.255  -5.685   3.693
   55   3HB   ALA   8          3HB       ALA   8  -6.323  -5.169   2.368
   56    H    GLN   9           H        GLN   9  -6.007  -3.185   0.703
   57    HA   GLN   9           HA       GLN   9  -4.834  -4.152  -1.834
   58   1HB   GLN   9          1HB       GLN   9  -7.670  -3.060  -1.417
   59   2HB   GLN   9          2HB       GLN   9  -7.112  -4.054  -2.740
   60   1HG   GLN   9          1HG       GLN   9  -7.497  -4.902   0.190
   61   2HG   GLN   9          2HG       GLN   9  -8.671  -5.099  -1.081
   62   1HE2  GLN   9          1HE2      GLN   9  -8.356  -6.814  -2.612
   63   2HE2  GLN   9          2HE2      GLN   9  -7.079  -8.107  -2.370
   64    H    CYS  10           H        CYS  10  -3.303  -2.398  -2.044
   65    HA   CYS  10           HA       CYS  10  -4.516   0.366  -2.226
   66   1HB   CYS  10          1HB       CYS  10  -2.325  -0.215  -0.871
   67   2HB   CYS  10          2HB       CYS  10  -1.482  -0.166  -2.426
   68    H    VAL  11           H        VAL  11  -5.561   0.205  -3.828
   69    HA   VAL  11           HA       VAL  11  -4.695  -0.117  -6.570
   70    HB   VAL  11           HB       VAL  11  -7.019   0.050  -7.108
   71   1HG1  VAL  11          1HG1      VAL  11  -7.820  -1.938  -5.837
   72   2HG1  VAL  11          2HG1      VAL  11  -6.066  -2.095  -6.204
   73   3HG1  VAL  11          3HG1      VAL  11  -6.600  -1.663  -4.587
   74   1HG2  VAL  11          1HG2      VAL  11  -8.828   0.361  -5.369
   75   2HG2  VAL  11          2HG2      VAL  11  -7.606   0.691  -4.121
   76   3HG2  VAL  11          3HG2      VAL  11  -7.825   1.836  -5.464
   77    HA   PRO  12           HA       PRO  12  -4.280   4.098  -8.044
   78   1HB   PRO  12          1HB       PRO  12  -6.191   3.486 -10.368
   79   2HB   PRO  12          2HB       PRO  12  -4.530   4.102 -10.449
   80   1HG   PRO  12          1HG       PRO  12  -5.090   1.479 -11.033
   81   2HG   PRO  12          2HG       PRO  12  -3.605   1.903 -10.150
   82   1HD   PRO  12          1HD       PRO  12  -6.191   0.757  -8.935
   83   2HD   PRO  12          2HD       PRO  12  -4.547   0.358  -8.586
   84    H    THR  13           H        THR  13  -7.558   3.156  -7.670
   85    HA   THR  13           HA       THR  13  -8.644   5.936  -7.407
   86    HB   THR  13           HB       THR  13  -9.791   3.273  -6.364
   87    HG1  THR  13           HG1      THR  13 -10.378   4.797  -8.680
   88   1HG2  THR  13          1HG2      THR  13 -10.943   5.171  -5.205
   89   2HG2  THR  13          2HG2      THR  13 -11.221   5.986  -6.767
   90   3HG2  THR  13          3HG2      THR  13 -12.022   4.437  -6.406
   91    H    CYS  14           H        CYS  14  -6.600   4.015  -5.425
   92    HA   CYS  14           HA       CYS  14  -7.596   5.191  -2.819
   93   1HB   CYS  14          1HB       CYS  14  -7.467   3.243  -2.187
   94   2HB   CYS  14          2HB       CYS  14  -6.272   2.680  -3.366
   95    HA   PRO  15           HA       PRO  15  -4.399   8.326  -2.436
   96   1HB   PRO  15          1HB       PRO  15  -4.230   7.745   0.525
   97   2HB   PRO  15          2HB       PRO  15  -4.715   9.213  -0.310
   98   1HG   PRO  15          1HG       PRO  15  -6.519   7.505   0.969
   99   2HG   PRO  15          2HG       PRO  15  -6.950   8.597  -0.355
  100   1HD   PRO  15          1HD       PRO  15  -6.688   5.552  -0.579
  101   2HD   PRO  15          2HD       PRO  15  -7.599   6.688  -1.481
  102    H    GLN  16           H        GLN  16  -2.176   8.643  -2.125
  103    HA   GLN  16           HA       GLN  16  -0.493   6.311  -2.042
  104   1HB   GLN  16          1HB       GLN  16  -0.129   8.411  -3.455
  105   2HB   GLN  16          2HB       GLN  16   0.427   9.247  -2.026
  106   1HG   GLN  16          1HG       GLN  16   1.736   6.713  -3.225
  107   2HG   GLN  16          2HG       GLN  16   2.181   8.336  -3.692
  108   1HE2  GLN  16          1HE2      GLN  16   2.961   9.793  -1.836
  109   2HE2  GLN  16          2HE2      GLN  16   4.033   8.972  -0.594
  110    H    TYR  17           H        TYR  17  -0.977   8.753   0.394
  111    HA   TYR  17           HA       TYR  17   0.663   7.591   2.517
  112   1HB   TYR  17          1HB       TYR  17  -0.707   8.988   3.924
  113   2HB   TYR  17          2HB       TYR  17  -0.011   9.881   2.642
  114    HD1  TYR  17           HD1      TYR  17  -1.453  11.091   1.032
  115    HD2  TYR  17           HD2      TYR  17  -3.253   8.591   4.052
  116    HE1  TYR  17           HE1      TYR  17  -3.620  12.144   0.626
  117    HE2  TYR  17           HE2      TYR  17  -5.402   9.653   3.630
  118    HH   TYR  17           HH       TYR  17  -5.750  12.243   1.184
  119    H    CYS  18           H        CYS  18  -2.203   6.362   0.979
  120    HA   CYS  18           HA       CYS  18  -3.029   4.795   3.323
  121   1HB   CYS  18          1HB       CYS  18  -4.708   5.796   1.612
  122   2HB   CYS  18          2HB       CYS  18  -4.223   4.493   0.543
  123    H    CYS  19           H        CYS  19  -1.157   4.353   0.462
  124    HA   CYS  19           HA       CYS  19  -0.797   1.368   0.510
  125   1HB   CYS  19          1HB       CYS  19   1.152   3.447  -0.607
  126   2HB   CYS  19          2HB       CYS  19   1.190   1.693  -0.819
  127    HA   PRO  20           HA       PRO  20   2.001   1.273   4.271
  128   1HB   PRO  20          1HB       PRO  20   2.428  -1.453   3.014
  129   2HB   PRO  20          2HB       PRO  20   2.159  -1.039   4.708
  130   1HG   PRO  20          1HG       PRO  20   0.166  -2.123   3.202
  131   2HG   PRO  20          2HG       PRO  20  -0.246  -0.769   4.300
  132   1HD   PRO  20          1HD       PRO  20   0.539  -0.523   1.304
  133   2HD   PRO  20          2HD       PRO  20  -0.978   0.041   2.128
  134    H    ALA  21           H        ALA  21   3.791  -0.230   3.988
  135    HA   ALA  21           HA       ALA  21   6.044  -0.681   3.002
  136   1HB   ALA  21          1HB       ALA  21   7.683   1.043   2.382
  137   2HB   ALA  21          2HB       ALA  21   6.252   1.039   1.327
  138   3HB   ALA  21          3HB       ALA  21   6.435   2.316   2.579
  139    H    LYS  22           H        LYS  22   6.174  -1.371   4.874
  140    HA   LYS  22           HA       LYS  22   6.488  -1.759   7.219
  141   1HB   LYS  22          1HB       LYS  22   8.551   0.504   7.082
  142   2HB   LYS  22          2HB       LYS  22   8.279  -0.527   8.475
  143   1HG   LYS  22          1HG       LYS  22   8.884  -2.571   7.135
  144   2HG   LYS  22          2HG       LYS  22   9.194  -1.554   5.720
  145   1HD   LYS  22          1HD       LYS  22  10.993  -0.316   7.001
  146   2HD   LYS  22          2HD       LYS  22  10.682  -1.325   8.417
  147   1HE   LYS  22          1HE       LYS  22  11.332  -3.395   7.082
  148   2HE   LYS  22          2HE       LYS  22  11.634  -2.382   5.661
  149   1HZ   LYS  22          1HZ       LYS  22  13.679  -2.821   6.856
  150   2HZ   LYS  22          2HZ       LYS  22  13.354  -1.204   6.943
  151   3HZ   LYS  22          3HZ       LYS  22  13.084  -2.171   8.256
  152    H    ARG  23           H        ARG  23   4.217  -0.895   6.990
  153    HA   ARG  23           HA       ARG  23   2.392   0.203   7.780
  154   1HB   ARG  23          1HB       ARG  23   3.080  -0.514   9.986
  155   2HB   ARG  23          2HB       ARG  23   4.080   0.904  10.216
  156   1HG   ARG  23          1HG       ARG  23   2.014   1.117  11.490
  157   2HG   ARG  23          2HG       ARG  23   2.129   2.391  10.294
  158   1HD   ARG  23          1HD       ARG  23   0.526   1.089   8.781
  159   2HD   ARG  23          2HD       ARG  23   0.361  -0.143  10.039
  160    HE   ARG  23           HE       ARG  23  -0.362   2.051  11.524
  161   1HH1  ARG  23          2HH1      ARG  23  -1.345   1.277   8.196
  162   2HH1  ARG  23          1HH1      ARG  23  -2.922   2.187   8.441
  163   1HH2  ARG  23          1HH2      ARG  23  -2.181   3.052  11.687
  164   2HH2  ARG  23          2HH2      ARG  23  -3.358   3.127  10.283
  165    H    LYS  24           H        LYS  24   1.800   1.683   6.405
  166    HA   LYS  24           HA       LYS  24   2.390   4.591   6.979
  167   1HB   LYS  24          1HB       LYS  24   4.139   3.991   5.325
  168   2HB   LYS  24          2HB       LYS  24   2.944   3.363   4.209
  169   1HG   LYS  24          1HG       LYS  24   1.955   5.639   3.912
  170   2HG   LYS  24          2HG       LYS  24   3.061   6.308   5.113
  171   1HD   LYS  24          1HD       LYS  24   5.034   5.681   3.695
  172   2HD   LYS  24          2HD       LYS  24   3.968   4.932   2.497
  173   1HE   LYS  24          1HE       LYS  24   2.909   7.143   1.972
  174   2HE   LYS  24          2HE       LYS  24   3.829   7.930   3.262
  175   1HZ   LYS  24          1HZ       LYS  24   5.016   6.632   0.860
  176   2HZ   LYS  24          2HZ       LYS  24   4.869   8.258   1.114
  177   3HZ   LYS  24          3HZ       LYS  24   5.880   7.360   2.065
  178   1HN   NH2  24          1HN       NH2  24   0.325   5.142   7.443
  179   2HN   NH2  24          2HN       NH2  24  -1.135   4.721   6.413
  Start of MODEL    9
    1   1H    ACE   1          1HA       ACE   1  -4.246   7.917   7.799
    2   2H    ACE   1          2HA       ACE   1  -5.985   7.600   7.647
    3   3H    ACE   1          3HA       ACE   1  -4.889   7.322   6.254
    4    HA   PRO   1           HA       PRO   1  -7.883   8.455   6.822
    5   1HB   PRO   1          1HB       PRO   1  -9.738   9.890   5.436
    6   2HB   PRO   1          2HB       PRO   1  -9.076  10.421   6.985
    7   1HG   PRO   1          1HG       PRO   1  -8.194  11.339   4.195
    8   2HG   PRO   1          2HG       PRO   1  -8.621  12.352   5.592
    9   1HD   PRO   1          1HD       PRO   1  -5.986  11.675   4.985
   10   2HD   PRO   1          2HD       PRO   1  -6.526  11.915   6.675
   11    H    CYS   2           H        CYS   2  -6.670   6.883   5.651
   12    HA   CYS   2           HA       CYS   2  -7.355   6.353   2.789
   13   1HB   CYS   2          1HB       CYS   2  -5.199   5.834   3.481
   14   2HB   CYS   2          2HB       CYS   2  -5.697   4.760   4.819
   15    HA   PRO   3           HA       PRO   3 -11.026   3.694   3.644
   16   1HB   PRO   3          1HB       PRO   3 -10.152   2.050   1.244
   17   2HB   PRO   3          2HB       PRO   3 -11.710   2.814   1.580
   18   1HG   PRO   3          1HG       PRO   3  -9.982   3.928  -0.231
   19   2HG   PRO   3          2HG       PRO   3 -10.932   4.973   0.852
   20   1HD   PRO   3          1HD       PRO   3  -7.995   4.127   1.169
   21   2HD   PRO   3          2HD       PRO   3  -8.699   5.733   1.373
   22    HA   PRO   4           HA       PRO   4  -8.907   0.307   6.008
   23   1HB   PRO   4          1HB       PRO   4 -11.736  -0.882   6.055
   24   2HB   PRO   4          2HB       PRO   4 -10.559  -0.764   7.380
   25   1HG   PRO   4          1HG       PRO   4 -12.572   1.054   7.223
   26   2HG   PRO   4          2HG       PRO   4 -10.930   1.627   7.602
   27   1HD   PRO   4          1HD       PRO   4 -12.391   1.756   4.908
   28   2HD   PRO   4          2HD       PRO   4 -11.368   2.988   5.713
   29    H    VAL   5           H        VAL   5 -10.891  -0.628   3.233
   30    HA   VAL   5           HA       VAL   5  -9.614  -3.331   2.974
   31    HB   VAL   5           HB       VAL   5 -11.931  -2.983   2.193
   32   1HG1  VAL   5          1HG1      VAL   5 -12.512  -1.886   0.057
   33   2HG1  VAL   5          2HG1      VAL   5 -11.804  -0.691   1.160
   34   3HG1  VAL   5          3HG1      VAL   5 -10.833  -1.344  -0.178
   35   1HG2  VAL   5          1HG2      VAL   5 -10.583  -4.890   1.323
   36   2HG2  VAL   5          2HG2      VAL   5 -11.787  -4.336   0.145
   37   3HG2  VAL   5          3HG2      VAL   5 -10.071  -3.913  -0.075
   38    H    CYS   6           H        CYS   6  -9.038  -0.117   1.479
   39    HA   CYS   6           HA       CYS   6  -6.714  -1.072  -0.056
   40   1HB   CYS   6          1HB       CYS   6  -7.759   1.697   0.635
   41   2HB   CYS   6          2HB       CYS   6  -6.135   1.540  -0.020
   42    H    VAL   7           H        VAL   7  -6.954  -0.335   3.281
   43    HA   VAL   7           HA       VAL   7  -4.068   0.079   3.833
   44    HB   VAL   7           HB       VAL   7  -6.194  -1.125   5.670
   45   1HG1  VAL   7          1HG1      VAL   7  -4.644  -0.636   7.590
   46   2HG1  VAL   7          2HG1      VAL   7  -3.955  -1.847   6.506
   47   3HG1  VAL   7          3HG1      VAL   7  -3.358  -0.177   6.442
   48   1HG2  VAL   7          1HG2      VAL   7  -5.018   1.741   5.632
   49   2HG2  VAL   7          2HG2      VAL   7  -6.659   1.292   5.127
   50   3HG2  VAL   7          3HG2      VAL   7  -6.187   1.108   6.822
   51    H    ALA   8           H        ALA   8  -5.923  -2.759   3.213
   52    HA   ALA   8           HA       ALA   8  -3.497  -4.590   3.075
   53   1HB   ALA   8          1HB       ALA   8  -5.158  -6.333   2.325
   54   2HB   ALA   8          2HB       ALA   8  -5.611  -5.613   3.882
   55   3HB   ALA   8          3HB       ALA   8  -6.466  -5.133   2.405
   56    H    GLN   9           H        GLN   9  -5.910  -3.220   0.770
   57    HA   GLN   9           HA       GLN   9  -4.276  -4.115  -1.532
   58   1HB   GLN   9          1HB       GLN   9  -7.271  -3.440  -1.529
   59   2HB   GLN   9          2HB       GLN   9  -6.411  -4.378  -2.724
   60   1HG   GLN   9          1HG       GLN   9  -7.039  -5.191   0.173
   61   2HG   GLN   9          2HG       GLN   9  -8.028  -5.573  -1.207
   62   1HE2  GLN   9          1HE2      GLN   9  -7.371  -7.306  -2.581
   63   2HE2  GLN   9          2HE2      GLN   9  -5.956  -8.396  -2.168
   64    H    CYS  10           H        CYS  10  -2.994  -2.162  -1.567
   65    HA   CYS  10           HA       CYS  10  -4.542   0.385  -1.900
   66   1HB   CYS  10          1HB       CYS  10  -2.540   0.162  -0.310
   67   2HB   CYS  10          2HB       CYS  10  -1.484   0.297  -1.725
   68    H    VAL  11           H        VAL  11  -5.346   0.118  -3.647
   69    HA   VAL  11           HA       VAL  11  -4.168   0.206  -6.299
   70    HB   VAL  11           HB       VAL  11  -6.421   0.018  -7.054
   71   1HG1  VAL  11          1HG1      VAL  11  -5.239  -2.021  -6.198
   72   2HG1  VAL  11          2HG1      VAL  11  -5.984  -1.796  -4.615
   73   3HG1  VAL  11          3HG1      VAL  11  -7.025  -2.158  -5.997
   74   1HG2  VAL  11          1HG2      VAL  11  -7.607   1.531  -5.269
   75   2HG2  VAL  11          2HG2      VAL  11  -8.452  -0.002  -5.603
   76   3HG2  VAL  11          3HG2      VAL  11  -7.471   0.171  -4.140
   77    HA   PRO  12           HA       PRO  12  -4.655   4.603  -7.143
   78   1HB   PRO  12          1HB       PRO  12  -6.054   3.974  -9.812
   79   2HB   PRO  12          2HB       PRO  12  -4.558   4.892  -9.573
   80   1HG   PRO  12          1HG       PRO  12  -4.544   2.317 -10.568
   81   2HG   PRO  12          2HG       PRO  12  -3.249   2.893  -9.496
   82   1HD   PRO  12          1HD       PRO  12  -5.613   1.083  -8.711
   83   2HD   PRO  12          2HD       PRO  12  -3.960   0.997  -8.224
   84    H    THR  13           H        THR  13  -7.598   2.954  -6.955
   85    HA   THR  13           HA       THR  13  -9.262   5.405  -6.741
   86    HB   THR  13           HB       THR  13  -9.681   2.695  -5.351
   87    HG1  THR  13           HG1      THR  13  -9.617   2.618  -7.625
   88   1HG2  THR  13          1HG2      THR  13 -12.111   3.319  -5.288
   89   2HG2  THR  13          2HG2      THR  13 -11.148   4.444  -4.309
   90   3HG2  THR  13          3HG2      THR  13 -11.727   4.942  -5.919
   91    H    CYS  14           H        CYS  14  -7.010   3.801  -4.595
   92    HA   CYS  14           HA       CYS  14  -7.628   5.666  -2.288
   93   1HB   CYS  14          1HB       CYS  14  -6.729   3.696  -1.063
   94   2HB   CYS  14          2HB       CYS  14  -8.251   3.544  -1.962
   95    HA   PRO  15           HA       PRO  15  -4.314   8.130  -2.800
   96   1HB   PRO  15          1HB       PRO  15  -3.678   8.997  -0.194
   97   2HB   PRO  15          2HB       PRO  15  -5.155   9.376  -1.086
   98   1HG   PRO  15          1HG       PRO  15  -4.754   7.245   1.056
   99   2HG   PRO  15          2HG       PRO  15  -6.111   8.358   0.877
  100   1HD   PRO  15          1HD       PRO  15  -6.393   5.751  -0.140
  101   2HD   PRO  15          2HD       PRO  15  -7.067   7.132  -0.889
  102    H    GLN  16           H        GLN  16  -2.125   8.836  -2.542
  103    HA   GLN  16           HA       GLN  16  -0.269   6.617  -2.381
  104   1HB   GLN  16          1HB       GLN  16   0.307   9.527  -3.100
  105   2HB   GLN  16          2HB       GLN  16   1.517   8.268  -3.175
  106   1HG   GLN  16          1HG       GLN  16  -1.055   8.355  -4.863
  107   2HG   GLN  16          2HG       GLN  16   0.551   8.772  -5.408
  108   1HE2  GLN  16          1HE2      GLN  16   2.164   6.990  -5.527
  109   2HE2  GLN  16          2HE2      GLN  16   1.553   5.284  -5.818
  110    H    TYR  17           H        TYR  17  -0.903   8.988   0.050
  111    HA   TYR  17           HA       TYR  17   1.279   8.140   1.814
  112   1HB   TYR  17          1HB       TYR  17  -0.087   9.110   3.518
  113   2HB   TYR  17          2HB       TYR  17   0.195  10.229   2.247
  114    HD1  TYR  17           HD1      TYR  17  -2.437   8.000   3.802
  115    HD2  TYR  17           HD2      TYR  17  -1.705  11.370   1.229
  116    HE1  TYR  17           HE1      TYR  17  -4.822   8.550   3.832
  117    HE2  TYR  17           HE2      TYR  17  -4.094  11.930   1.298
  118    HH   TYR  17           HH       TYR  17  -6.414   9.928   3.122
  119    H    CYS  18           H        CYS  18  -1.752   6.665   0.729
  120    HA   CYS  18           HA       CYS  18  -1.715   4.584   2.787
  121   1HB   CYS  18          1HB       CYS  18  -3.874   5.501   1.651
  122   2HB   CYS  18          2HB       CYS  18  -3.522   4.462   0.295
  123    H    CYS  19           H        CYS  19  -0.537   4.993  -0.423
  124    HA   CYS  19           HA       CYS  19  -0.144   2.046  -0.918
  125   1HB   CYS  19          1HB       CYS  19   0.156   4.450  -2.811
  126   2HB   CYS  19          2HB       CYS  19   0.403   2.770  -3.259
  127    HA   PRO  20           HA       PRO  20   4.463   2.034  -0.420
  128   1HB   PRO  20          1HB       PRO  20   3.804  -0.006  -2.695
  129   2HB   PRO  20          2HB       PRO  20   5.076  -0.068  -1.516
  130   1HG   PRO  20          1HG       PRO  20   2.770  -1.468  -1.079
  131   2HG   PRO  20          2HG       PRO  20   3.397  -0.517   0.305
  132   1HD   PRO  20          1HD       PRO  20   1.173   0.278  -1.673
  133   2HD   PRO  20          2HD       PRO  20   1.276   0.538   0.090
  134    H    ALA  21           H        ALA  21   3.399   2.988  -2.468
  135    HA   ALA  21           HA       ALA  21   3.234   4.007  -4.776
  136   1HB   ALA  21          1HB       ALA  21   5.042   3.928  -6.383
  137   2HB   ALA  21          2HB       ALA  21   5.596   4.700  -4.866
  138   3HB   ALA  21          3HB       ALA  21   6.074   3.007  -5.240
  139    H    LYS  22           H        LYS  22   2.393   2.059  -3.726
  140    HA   LYS  22           HA       LYS  22   0.546   0.617  -4.276
  141   1HB   LYS  22          1HB       LYS  22   1.363   0.942  -7.211
  142   2HB   LYS  22          2HB       LYS  22  -0.054   0.055  -6.676
  143   1HG   LYS  22          1HG       LYS  22  -0.981   2.082  -5.539
  144   2HG   LYS  22          2HG       LYS  22   0.399   3.044  -6.037
  145   1HD   LYS  22          1HD       LYS  22  -1.554   1.649  -7.970
  146   2HD   LYS  22          2HD       LYS  22  -1.729   3.304  -7.433
  147   1HE   LYS  22          1HE       LYS  22   0.687   2.259  -9.063
  148   2HE   LYS  22          2HE       LYS  22  -0.727   3.048  -9.745
  149   1HZ   LYS  22          1HZ       LYS  22   1.141   4.325  -7.810
  150   2HZ   LYS  22          2HZ       LYS  22   1.071   4.625  -9.431
  151   3HZ   LYS  22          3HZ       LYS  22  -0.197   5.046  -8.461
  152    H    ARG  23           H        ARG  23  -0.068  -1.503  -4.760
  153    HA   ARG  23           HA       ARG  23   1.918  -3.273  -3.581
  154   1HB   ARG  23          1HB       ARG  23  -0.826  -4.096  -4.693
  155   2HB   ARG  23          2HB       ARG  23   0.159  -5.037  -3.595
  156   1HG   ARG  23          1HG       ARG  23  -1.132  -2.321  -2.968
  157   2HG   ARG  23          2HG       ARG  23  -1.774  -3.888  -2.498
  158   1HD   ARG  23          1HD       ARG  23   0.117  -4.318  -0.961
  159   2HD   ARG  23          2HD       ARG  23   0.975  -2.872  -1.531
  160    HE   ARG  23           HE       ARG  23  -1.614  -1.977  -0.589
  161   1HH1  ARG  23          2HH1      ARG  23   1.356  -3.358   0.791
  162   2HH1  ARG  23          1HH1      ARG  23   1.086  -2.415   2.343
  163   1HH2  ARG  23          1HH2      ARG  23  -1.817  -0.944   1.218
  164   2HH2  ARG  23          2HH2      ARG  23  -0.585  -1.143   2.563
  165    H    LYS  24           H        LYS  24   3.440  -4.340  -4.552
  166    HA   LYS  24           HA       LYS  24   3.179  -5.452  -7.372
  167   1HB   LYS  24          1HB       LYS  24   5.091  -4.203  -8.227
  168   2HB   LYS  24          2HB       LYS  24   3.796  -3.140  -7.724
  169   1HG   LYS  24          1HG       LYS  24   5.158  -2.755  -5.503
  170   2HG   LYS  24          2HG       LYS  24   6.485  -3.600  -6.295
  171   1HD   LYS  24          1HD       LYS  24   6.437  -1.905  -8.175
  172   2HD   LYS  24          2HD       LYS  24   5.102  -1.062  -7.401
  173   1HE   LYS  24          1HE       LYS  24   7.915  -1.429  -6.154
  174   2HE   LYS  24          2HE       LYS  24   7.386   0.002  -7.041
  175   1HZ   LYS  24          1HZ       LYS  24   7.170   0.321  -4.663
  176   2HZ   LYS  24          2HZ       LYS  24   5.670   0.369  -5.352
  177   3HZ   LYS  24          3HZ       LYS  24   6.147  -0.967  -4.511
  178   1HN   NH2  24          1HN       NH2  24   5.470  -7.992  -6.393
  179   2HN   NH2  24          2HN       NH2  24   4.161  -7.381  -7.527
  Start of MODEL   10
    1   1H    ACE   1          1HA       ACE   1  -7.714   9.348   3.212
    2   2H    ACE   1          2HA       ACE   1  -7.038  10.910   2.708
    3   3H    ACE   1          3HA       ACE   1  -5.977   9.488   2.821
    4    HA   PRO   1           HA       PRO   1  -4.767   8.176   4.379
    5   1HB   PRO   1          1HB       PRO   1  -5.044   7.032   7.160
    6   2HB   PRO   1          2HB       PRO   1  -3.598   7.239   6.162
    7   1HG   PRO   1          1HG       PRO   1  -4.026   8.878   8.285
    8   2HG   PRO   1          2HG       PRO   1  -3.412   9.584   6.763
    9   1HD   PRO   1          1HD       PRO   1  -6.347   9.389   7.686
   10   2HD   PRO   1          2HD       PRO   1  -5.429  10.865   7.175
   11    H    CYS   2           H        CYS   2  -5.011   5.865   4.879
   12    HA   CYS   2           HA       CYS   2  -6.495   5.060   2.862
   13   1HB   CYS   2          2HB       CYS   2  -5.924   3.210   5.268
   14   2HB   CYS   2          1HB       CYS   2  -6.199   2.780   3.565
   15    HA   PRO   3           HA       PRO   3 -10.894   3.719   4.041
   16   1HB   PRO   3          1HB       PRO   3 -10.348   2.121   1.491
   17   2HB   PRO   3          2HB       PRO   3 -11.805   3.000   1.956
   18   1HG   PRO   3          1HG       PRO   3 -10.078   4.079   0.116
   19   2HG   PRO   3          2HG       PRO   3 -10.810   5.145   1.338
   20   1HD   PRO   3          1HD       PRO   3  -7.996   3.946   1.342
   21   2HD   PRO   3          2HD       PRO   3  -8.499   5.587   1.773
   22    HA   PRO   4           HA       PRO   4  -9.425  -0.032   6.070
   23   1HB   PRO   4          1HB       PRO   4 -11.754  -1.536   6.553
   24   2HB   PRO   4          2HB       PRO   4 -11.320  -0.033   7.382
   25   1HG   PRO   4          1HG       PRO   4 -13.181  -0.357   4.977
   26   2HG   PRO   4          2HG       PRO   4 -13.474   0.556   6.477
   27   1HD   PRO   4          1HD       PRO   4 -12.621   1.815   4.175
   28   2HD   PRO   4          2HD       PRO   4 -12.042   2.367   5.775
   29    H    VAL   5           H        VAL   5 -11.138  -0.793   3.084
   30    HA   VAL   5           HA       VAL   5  -9.794  -3.479   2.810
   31    HB   VAL   5           HB       VAL   5 -12.035  -3.133   1.812
   32   1HG1  VAL   5          1HG1      VAL   5 -10.744  -1.322  -0.329
   33   2HG1  VAL   5          2HG1      VAL   5 -12.419  -1.919  -0.296
   34   3HG1  VAL   5          3HG1      VAL   5 -11.866  -0.778   0.939
   35   1HG2  VAL   5          1HG2      VAL   5 -10.547  -4.950   0.983
   36   2HG2  VAL   5          2HG2      VAL   5 -11.618  -4.347  -0.297
   37   3HG2  VAL   5          3HG2      VAL   5  -9.902  -3.875  -0.279
   38    H    CYS   6           H        CYS   6  -9.259  -0.153   1.605
   39    HA   CYS   6           HA       CYS   6  -6.809  -0.753   0.123
   40   1HB   CYS   6          1HB       CYS   6  -8.010   1.805   1.226
   41   2HB   CYS   6          2HB       CYS   6  -6.448   1.803   0.394
   42    H    VAL   7           H        VAL   7  -7.158  -0.563   3.539
   43    HA   VAL   7           HA       VAL   7  -4.329  -0.083   4.257
   44    HB   VAL   7           HB       VAL   7  -6.396  -1.796   5.729
   45   1HG1  VAL   7          1HG1      VAL   7  -3.669  -0.799   6.798
   46   2HG1  VAL   7          2HG1      VAL   7  -4.932  -1.607   7.761
   47   3HG1  VAL   7          3HG1      VAL   7  -4.111  -2.492   6.472
   48   1HG2  VAL   7          1HG2      VAL   7  -7.038   0.651   5.667
   49   2HG2  VAL   7          2HG2      VAL   7  -6.619   0.138   7.304
   50   3HG2  VAL   7          3HG2      VAL   7  -5.457   1.090   6.351
   51    H    ALA   8           H        ALA   8  -6.016  -3.022   3.527
   52    HA   ALA   8           HA       ALA   8  -3.603  -4.741   3.020
   53   1HB   ALA   8          1HB       ALA   8  -5.276  -6.361   2.073
   54   2HB   ALA   8          2HB       ALA   8  -5.784  -5.778   3.669
   55   3HB   ALA   8          3HB       ALA   8  -6.561  -5.143   2.205
   56    H    GLN   9           H        GLN   9  -5.985  -3.154   0.865
   57    HA   GLN   9           HA       GLN   9  -4.475  -3.924  -1.528
   58   1HB   GLN   9          1HB       GLN   9  -6.936  -4.462  -0.904
   59   2HB   GLN   9          2HB       GLN   9  -7.281  -2.745  -1.153
   60   1HG   GLN   9          1HG       GLN   9  -8.081  -3.984  -2.992
   61   2HG   GLN   9          2HG       GLN   9  -6.817  -2.914  -3.516
   62   1HE2  GLN   9          1HE2      GLN   9  -4.992  -3.874  -4.530
   63   2HE2  GLN   9          2HE2      GLN   9  -4.818  -5.683  -4.790
   64    H    CYS  10           H        CYS  10  -2.975  -2.154  -1.300
   65    HA   CYS  10           HA       CYS  10  -4.093   0.585  -1.477
   66   1HB   CYS  10          1HB       CYS  10  -2.126   1.544  -0.741
   67   2HB   CYS  10          2HB       CYS  10  -2.053  -0.037   0.028
   68    H    VAL  11           H        VAL  11  -5.034   0.426  -3.258
   69    HA   VAL  11           HA       VAL  11  -3.802   0.526  -5.869
   70    HB   VAL  11           HB       VAL  11  -6.060   0.189  -6.648
   71   1HG1  VAL  11          1HG1      VAL  11  -6.361  -2.066  -5.585
   72   2HG1  VAL  11          2HG1      VAL  11  -4.634  -1.699  -5.945
   73   3HG1  VAL  11          3HG1      VAL  11  -5.237  -1.589  -4.298
   74   1HG2  VAL  11          1HG2      VAL  11  -6.996   0.304  -3.676
   75   2HG2  VAL  11          2HG2      VAL  11  -7.431   1.491  -4.913
   76   3HG2  VAL  11          3HG2      VAL  11  -7.992  -0.201  -5.047
   77    HA   PRO  12           HA       PRO  12  -4.303   4.759  -7.104
   78   1HB   PRO  12          1HB       PRO  12  -5.675   3.886  -9.710
   79   2HB   PRO  12          2HB       PRO  12  -4.211   4.865  -9.525
   80   1HG   PRO  12          1HG       PRO  12  -4.066   2.226 -10.278
   81   2HG   PRO  12          2HG       PRO  12  -2.843   2.923  -9.190
   82   1HD   PRO  12          1HD       PRO  12  -5.209   1.129  -8.375
   83   2HD   PRO  12          2HD       PRO  12  -3.575   1.117  -7.821
   84    H    THR  13           H        THR  13  -7.294   3.096  -7.154
   85    HA   THR  13           HA       THR  13  -9.005   5.538  -6.999
   86    HB   THR  13           HB       THR  13  -9.561   2.711  -5.913
   87    HG1  THR  13           HG1      THR  13 -10.779   2.543  -7.806
   88   1HG2  THR  13          1HG2      THR  13 -11.989   3.326  -6.072
   89   2HG2  THR  13          2HG2      THR  13 -11.158   4.352  -4.883
   90   3HG2  THR  13          3HG2      THR  13 -11.558   5.003  -6.498
   91    H    CYS  14           H        CYS  14  -6.840   3.957  -4.807
   92    HA   CYS  14           HA       CYS  14  -7.751   5.445  -2.317
   93   1HB   CYS  14          2HB       CYS  14  -6.245   2.945  -2.813
   94   2HB   CYS  14          1HB       CYS  14  -6.175   3.835  -1.325
   95    HA   PRO  15           HA       PRO  15  -4.497   8.370  -2.913
   96   1HB   PRO  15          1HB       PRO  15  -3.657   8.917  -0.255
   97   2HB   PRO  15          2HB       PRO  15  -5.098   9.523  -1.071
   98   1HG   PRO  15          1HG       PRO  15  -4.873   7.270   0.933
   99   2HG   PRO  15          2HG       PRO  15  -6.188   8.429   0.725
  100   1HD   PRO  15          1HD       PRO  15  -6.404   5.786  -0.305
  101   2HD   PRO  15          2HD       PRO  15  -7.214   7.136  -0.972
  102    H    GLN  16           H        GLN  16  -2.276   8.888  -2.897
  103    HA   GLN  16           HA       GLN  16  -0.553   6.602  -3.141
  104   1HB   GLN  16          1HB       GLN  16  -0.487   8.696  -4.612
  105   2HB   GLN  16          2HB       GLN  16   0.316   9.544  -3.297
  106   1HG   GLN  16          1HG       GLN  16   2.249   7.896  -3.455
  107   2HG   GLN  16          2HG       GLN  16   1.412   7.023  -4.729
  108   1HE2  GLN  16          1HE2      GLN  16   1.444   7.925  -6.837
  109   2HE2  GLN  16          2HE2      GLN  16   2.436   9.412  -7.250
  110    H    TYR  17           H        TYR  17  -0.575   9.024  -0.620
  111    HA   TYR  17           HA       TYR  17   1.436   7.696   1.056
  112   1HB   TYR  17          1HB       TYR  17   0.730   9.222   2.682
  113   2HB   TYR  17          2HB       TYR  17   0.944  10.092   1.233
  114    HD1  TYR  17           HD1      TYR  17  -1.130  11.024   0.010
  115    HD2  TYR  17           HD2      TYR  17  -1.416   9.207   3.902
  116    HE1  TYR  17           HE1      TYR  17  -3.240  12.209   0.420
  117    HE2  TYR  17           HE2      TYR  17  -3.505  10.417   4.306
  118    HH   TYR  17           HH       TYR  17  -4.836  12.664   1.869
  119    H    CYS  18           H        CYS  18  -1.677   6.562   0.141
  120    HA   CYS  18           HA       CYS  18  -2.039   4.962   2.563
  121   1HB   CYS  18          1HB       CYS  18  -4.123   5.358   1.309
  122   2HB   CYS  18          2HB       CYS  18  -3.518   4.410  -0.064
  123    H    CYS  19           H        CYS  19  -0.543   4.567  -0.524
  124    HA   CYS  19           HA       CYS  19   0.677   1.846   0.040
  125   1HB   CYS  19          1HB       CYS  19   1.326   3.885  -2.157
  126   2HB   CYS  19          2HB       CYS  19   2.232   2.395  -1.869
  127    HA   PRO  20           HA       PRO  20   4.492   3.511   2.340
  128   1HB   PRO  20          1HB       PRO  20   5.135   0.682   1.375
  129   2HB   PRO  20          2HB       PRO  20   5.551   1.414   2.902
  130   1HG   PRO  20          1HG       PRO  20   3.511  -0.365   2.780
  131   2HG   PRO  20          2HG       PRO  20   3.174   1.151   3.668
  132   1HD   PRO  20          1HD       PRO  20   2.680   0.660   0.636
  133   2HD   PRO  20          2HD       PRO  20   1.443   1.069   1.902
  134    H    ALA  21           H        ALA  21   6.399   2.413   1.489
  135    HA   ALA  21           HA       ALA  21   7.123   2.282  -1.266
  136   1HB   ALA  21          1HB       ALA  21   9.112   3.668  -1.528
  137   2HB   ALA  21          2HB       ALA  21   7.653   4.659  -1.278
  138   3HB   ALA  21          3HB       ALA  21   8.836   4.452   0.057
  139    H    LYS  22           H        LYS  22   7.372   0.431  -0.591
  140    HA   LYS  22           HA       LYS  22   8.655  -0.714   1.656
  141   1HB   LYS  22          1HB       LYS  22   8.253  -2.255  -0.989
  142   2HB   LYS  22          2HB       LYS  22   8.610  -2.950   0.573
  143   1HG   LYS  22          1HG       LYS  22   6.378  -3.325   0.500
  144   2HG   LYS  22          2HG       LYS  22   6.390  -1.848   1.449
  145   1HD   LYS  22          1HD       LYS  22   5.763  -0.518  -0.605
  146   2HD   LYS  22          2HD       LYS  22   5.881  -1.947  -1.617
  147   1HE   LYS  22          1HE       LYS  22   3.878  -1.653   0.728
  148   2HE   LYS  22          2HE       LYS  22   3.514  -1.207  -0.936
  149   1HZ   LYS  22          1HZ       LYS  22   3.880  -3.508  -1.611
  150   2HZ   LYS  22          2HZ       LYS  22   4.260  -3.951  -0.063
  151   3HZ   LYS  22          3HZ       LYS  22   2.732  -3.435  -0.424
  152    H    ARG  23           H        ARG  23  10.680  -0.800   2.250
  153    HA   ARG  23           HA       ARG  23  12.954  -0.492   0.332
  154   1HB   ARG  23          1HB       ARG  23  14.386  -0.071   2.114
  155   2HB   ARG  23          2HB       ARG  23  12.926   0.827   2.415
  156   1HG   ARG  23          1HG       ARG  23  13.817  -1.752   3.864
  157   2HG   ARG  23          2HG       ARG  23  14.018  -0.114   4.451
  158   1HD   ARG  23          1HD       ARG  23  11.518   0.187   4.590
  159   2HD   ARG  23          2HD       ARG  23  11.256  -1.443   4.000
  160    HE   ARG  23           HE       ARG  23  12.197  -0.655   6.747
  161   1HH1  ARG  23          2HH1      ARG  23  11.835  -3.383   4.489
  162   2HH1  ARG  23          1HH1      ARG  23  11.898  -4.565   5.887
  163   1HH2  ARG  23          1HH2      ARG  23  12.264  -2.094   8.258
  164   2HH2  ARG  23          2HH2      ARG  23  12.129  -3.882   7.877
  165    H    LYS  24           H        LYS  24  14.346  -1.979  -0.314
  166    HA   LYS  24           HA       LYS  24  13.832  -4.895   0.296
  167   1HB   LYS  24          1HB       LYS  24  14.038  -4.033  -2.061
  168   2HB   LYS  24          2HB       LYS  24  15.725  -3.624  -1.773
  169   1HG   LYS  24          1HG       LYS  24  16.210  -6.082  -1.312
  170   2HG   LYS  24          2HG       LYS  24  14.506  -6.458  -1.577
  171   1HD   LYS  24          1HD       LYS  24  14.688  -5.597  -3.951
  172   2HD   LYS  24          2HD       LYS  24  16.388  -5.201  -3.679
  173   1HE   LYS  24          1HE       LYS  24  16.889  -7.660  -3.234
  174   2HE   LYS  24          2HE       LYS  24  15.180  -8.051  -3.503
  175   1HZ   LYS  24          1HZ       LYS  24  15.408  -7.198  -5.782
  176   2HZ   LYS  24          2HZ       LYS  24  16.998  -6.829  -5.528
  177   3HZ   LYS  24          3HZ       LYS  24  16.497  -8.404  -5.498
  178   1HN   NH2  24          1HN       NH2  24  16.597  -5.295   2.553
  179   2HN   NH2  24          2HN       NH2  24  14.867  -5.676   2.078