*HEADER    TOXIN                                   16-JUL-01   1JLO              
*TITLE     SOLUTION STRUCTURE OF THE NONCOMPETITIVE SKELETAL MUSCLE              
*TITLE    2 NICOTINIC ACETYLCHOLINE RECEPTOR ANTAGONIST PSI-CONOTOXIN            
*TITLE    3 PIIIE                                                                
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: PSI-CONOTOXIN PIIIE;                                       
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: SOLID PHASE CHEMICAL SYNTHESIS WAS USED TO            
*SOURCE   4 INCORPORATE 3-13C-LABELED CYSTEINE AT POSITIONS 4 AND 21.            
*SOURCE   5 THE SEQUENCE IS THE SAME AS THE NATIVE PEPTIDE FROM CONUS            
*SOURCE   6 PURPURASCENS (PURPLE CONE).                                          
*KEYWDS    MULTIPLE DISULFIDE BONDS, AMIDATED C-TERMINUS                         
*EXPDTA    NMR, 13 STRUCTURES                                                    
*AUTHOR    R.M.VAN WAGONER, C.M.IRELAND                                          
*REVDAT   1   24-JUN-03 1JLO    0                                                

!BIOSYM restraint 1
!
#remote_HYPchiral_center
1:LEU_6:HD1*    1:LEU_6:HD2*    1:LEU_6:CD1     1:LEU_6:CD2     1:LEU_6:CG     
!
#chiral
1:HIS_1:CA         S
1:HYP_2:CA         S
1:HYP_2:CG         R
1:HYP_3:CA         S
1:HYP_3:CG         R
1:CYS_4:CA         R
1:CYS_5:CA         R
1:LEU_6:CA         S
1:TYR_7:CA         S
1:LYS_9:CA         S
1:CYS_10:CA        R
1:ARG_11:CA        S
1:ARG_12:CA        S
1:TYR_13:CA        S
1:HYP_14:CA        S
1:HYP_14:CG        R
1:CYS_16:CA        R
1:SER_17:CA        S
1:SER_18:CA        S
1:ALA_19:CA        S
1:SER_20:CA        S
1:CYS_21:CA        R
1:CYS_22:CA        R
1:GLN_23:CA        S
1:ARG_24:CA        S
!
#distance
1:CYS_4:HBS        1:CYS_16:HBS        2.883  3.438 20.00 20.00 1000.000
1:CYS_4:HBR        1:CYS_16:HBS        3.380  3.878 20.00 20.00 1000.000
1:CYS_4:HBS        1:CYS_4:HA          2.529  2.677 20.00 20.00 1000.000
1:CYS_4:HBR        1:CYS_4:HA          2.601  3.071 20.00 20.00 1000.000
1:CYS_4:HBS        1:ALA_19:HB*        2.653  4.120 20.00 20.00 1000.000
1:CYS_4:HBR        1:ALA_19:HB*        2.746  3.937 20.00 20.00 1000.000
1:CYS_4:HBS        1:CYS_5:HN          3.644  4.175 20.00 20.00 1000.000
1:CYS_4:HBR        1:CYS_5:HN          2.948  3.364 20.00 20.00 1000.000
1:CYS_4:HBS        1:CYS_4:HN          2.872  3.089 20.00 20.00 1000.000
1:CYS_4:HBR        1:CYS_4:HN          2.494  2.735 20.00 20.00 1000.000
1:SER_20:HN        1:CYS_22:HBS        3.500  6.000 20.00 20.00 1000.000
1:GLY_15:HN        1:CYS_16:HA         3.500  6.000 20.00 20.00 1000.000
1:GLY_8:HN         1:LYS_9:HA          3.500  6.000 20.00 20.00 1000.000
1:GLY_8:HN         1:LYS_9:HB*         3.500  7.000 20.00 20.00 1000.000
1:LEU_6:HN         1:GLY_8:HAS         3.500  6.000 20.00 20.00 1000.000
1:SER_18:HN        1:CYS_16:HBR        3.500  6.000 20.00 20.00 1000.000
1:CYS_22:HN        1:GLN_23:HBS        3.500  6.000 20.00 20.00 1000.000
1:SER_18:HN        1:GLN_23:HG*        3.500  7.000 20.00 20.00 1000.000
1:CYS_21:HN        1:GLN_23:HG*        3.500  7.000 20.00 20.00 1000.000
1:TYR_13:HN        1:ARG_12:HG*        3.500  7.000 20.00 20.00 1000.000
1:TYR_7:HD*        1:LYS_9:HB*         3.500  9.000 20.00 20.00 1000.000
1:TYR_13:HD*       1:ALA_19:HB*        3.500  9.000 20.00 20.00 1000.000
1:TYR_13:HE*       1:HYP_3:HDR         3.500  8.000 20.00 20.00 1000.000
1:TYR_13:HE*       1:HYP_14:HDS        3.500  8.000 20.00 20.00 1000.000
1:TYR_13:HE*       1:HIS_1:HB1         3.500  8.000 20.00 20.00 1000.000
1:ARG_11:HE        1:LEU_6:HG          3.500  6.000 20.00 20.00 1000.000
1:TYR_13:HN        1:ARG_11:HN         3.500  6.000 20.00 20.00 1000.000
1:LEU_6:HD2*       1:CYS_5:HA          3.500  7.000 20.00 20.00 1000.000
1:TYR_13:HBR       1:CYS_16:HBS        3.500  6.000 20.00 20.00 1000.000
1:LYS_9:HB*        1:CYS_10:HBR        3.500  7.000 20.00 20.00 1000.000
1:LEU_6:HD1*       1:TYR_7:HBR         3.500  7.000 20.00 20.00 1000.000
1:LEU_6:HD2*       1:TYR_7:HBR         3.500  7.000 20.00 20.00 1000.000
1:LEU_6:HD2*       1:ARG_11:HD1        1.717  8.783 20.00 20.00 1000.000
1:ALA_19:HB*       1:GLN_23:HG*        3.500  8.000 20.00 20.00 1000.000
1:LEU_6:HD1*       1:HYP_3:HBS         3.500  7.000 20.00 20.00 1000.000
1:TYR_13:HE*       1:LEU_6:HD1*        3.500  9.000 20.00 20.00 1000.000
1:LEU_6:HG         1:ARG_11:HD1        3.500  6.000 20.00 20.00 1000.000
1:LEU_6:HG         1:ARG_11:HD2        3.500  6.000 20.00 20.00 1000.000
1:HYP_2:HDS        1:HYP_3:HDR         3.500  6.000 20.00 20.00 1000.000
1:SER_20:HN        1:GLN_23:HG*        4.628  7.000 20.00 20.00 1000.000
1:CYS_4:HN         1:CYS_4:HA          2.777  3.703 20.00 20.00 1000.000
1:ARG_11:HN        1:ARG_11:HD1        3.008  4.011 20.00 20.00 1000.000
1:ARG_11:HN        1:ARG_11:HD2        3.624  4.833 20.00 20.00 1000.000
1:GLY_15:HN        1:GLY_15:HAS        2.995  3.993 20.00 20.00 1000.000
1:GLY_15:HN        1:HYP_14:HBR        3.297  4.396 20.00 20.00 1000.000
1:GLY_8:HN         1:LEU_6:HA          3.323  4.431 20.00 20.00 1000.000
1:GLY_8:HN         1:TYR_7:HBR         3.528  4.703 20.00 20.00 1000.000
1:GLY_8:HN         1:CYS_5:HBR         3.420  4.560 20.00 20.00 1000.000
1:SER_17:HN        1:SER_17:HA         2.497  3.329 20.00 20.00 1000.000
1:SER_17:HN        1:SER_17:HB*        2.301  4.067 20.00 20.00 1000.000
1:SER_17:HN        1:CYS_16:HBR        3.549  4.731 20.00 20.00 1000.000
1:ARG_24:HN        1:GLN_23:HG*        3.994  6.325 20.00 20.00 1000.000
1:ARG_24:HN        1:ARG_24:HG*        3.276  5.367 20.00 20.00 1000.000
1:LEU_6:HN         1:LYS_9:HB*         3.577  5.769 20.00 20.00 1000.000
1:CYS_16:HN        1:HYP_14:HA         2.930  3.907 20.00 20.00 1000.000
1:CYS_16:HN        1:GLY_15:HAS        3.333  4.444 20.00 20.00 1000.000
1:CYS_16:HN        1:SER_17:HB*        4.182  6.577 20.00 20.00 1000.000
1:CYS_16:HN        1:TYR_13:HBR        3.960  5.279 20.00 20.00 1000.000
1:ARG_12:HN        1:ARG_12:HG*        2.963  4.950 20.00 20.00 1000.000
1:ALA_19:HN        1:CYS_16:HA         2.975  4.633 20.00 20.00 1000.000
1:ALA_19:HN        1:SER_17:HB*        4.187  6.583 20.00 20.00 1000.000
1:ALA_19:HN        1:CYS_22:HBR        3.624  4.833 20.00 20.00 1000.000
1:ALA_19:HN        1:CYS_16:HBR        4.155  5.540 20.00 20.00 1000.000
1:ALA_19:HN        1:CYS_22:HBS        2.921  3.894 20.00 20.00 1000.000
1:ALA_19:HN        1:GLN_23:HG*        4.193  6.591 20.00 20.00 1000.000
1:CYS_22:HN        1:GLN_23:HG*        3.635  5.847 20.00 20.00 1000.000
1:CYS_22:HN        1:GLN_23:HBR        4.178  5.570 20.00 20.00 1000.000
1:CYS_22:HN        1:ALA_19:HB*        2.768  4.691 20.00 20.00 1000.000
1:LYS_9:HN         1:LEU_6:HA          4.001  5.334 20.00 20.00 1000.000
1:LYS_9:HN         1:LYS_9:HB*         2.380  4.173 20.00 20.00 1000.000
1:LYS_9:HN         1:LYS_9:HD*         4.208  6.611 20.00 20.00 1000.000
1:GLN_23:HN        1:GLN_23:HG*        2.613  4.484 20.00 20.00 1000.000
1:GLN_23:HE21      1:GLN_23:HG*        2.914  4.885 20.00 20.00 1000.000
1:TYR_13:HN        1:CYS_16:HBS        3.543  4.723 20.00 20.00 1000.000
1:TYR_7:HD*        1:LEU_6:HA          3.650  6.867 20.00 20.00 1000.000
1:TYR_13:HD*       1:ARG_11:HD2        3.124  6.165 20.00 20.00 1000.000
1:TYR_13:HD*       1:HYP_14:HDR        3.097  6.129 20.00 20.00 1000.000
1:TYR_13:HD*       1:CYS_16:HBS        5.315  8.000 20.00 20.00 1000.000
1:GLN_23:HE22      1:GLN_23:HG*        3.934  6.245 20.00 20.00 1000.000
1:TYR_13:HE*       1:HYP_2:HDR         3.868  7.158 20.00 20.00 1000.000
1:CYS_5:HN         1:CYS_4:HN          2.767  3.689 20.00 20.00 1000.000
1:LEU_6:HN         1:CYS_10:HN         3.863  5.150 20.00 20.00 1000.000
1:ALA_19:HN        1:CYS_16:HN         3.766  5.022 20.00 20.00 1000.000
1:HYP_2:HG         1:HIS_1:HA          2.950  3.933 20.00 20.00 1000.000
1:LYS_9:HB*        1:LYS_9:HA          2.319  4.092 20.00 20.00 1000.000
1:LYS_9:HD*        1:LYS_9:HA          2.930  4.907 20.00 20.00 1000.000
1:GLY_15:HAR       1:GLY_15:HAS        1.838  2.451 20.00 20.00 1000.000
1:SER_18:HBR       1:SER_18:HA         2.094  2.792 20.00 20.00 1000.000
1:GLN_23:HG*       1:SER_18:HA         3.320  5.426 20.00 20.00 1000.000
1:GLN_23:HG*       1:GLN_23:HA         2.724  4.632 20.00 20.00 1000.000
1:ARG_12:HG*       1:ARG_11:HA         3.325  5.434 20.00 20.00 1000.000
1:GLN_23:HG*       1:SER_20:HA         2.731  4.641 20.00 20.00 1000.000
1:ARG_12:HG*       1:ARG_12:HA         2.712  4.616 20.00 20.00 1000.000
1:GLN_23:HG*       1:SER_20:HBS        3.673  5.897 20.00 20.00 1000.000
1:ALA_19:HB*       1:SER_20:HBS        4.021  6.361 20.00 20.00 1000.000
1:HYP_2:HDS        1:HYP_3:HDS         4.154  5.539 20.00 20.00 1000.000
1:HIS_1:HB2        1:HYP_2:HDR         2.388  3.184 20.00 20.00 1000.000
1:TYR_13:HBR       1:HYP_2:HDR         3.337  4.450 20.00 20.00 1000.000
1:TYR_13:HBS       1:HYP_2:HDR         3.312  4.416 20.00 20.00 1000.000
1:TYR_13:HBS       1:CYS_16:HBS        3.227  4.303 20.00 20.00 1000.000
1:CYS_22:HBS       1:CYS_22:HBR        1.602  2.136 20.00 20.00 1000.000
1:GLN_23:HG*       1:CYS_22:HBR        3.086  5.115 20.00 20.00 1000.000
1:GLN_23:HG*       1:CYS_22:HBS        3.549  5.731 20.00 20.00 1000.000
1:ARG_24:HB1       1:ARG_24:HD*        3.114  5.151 20.00 20.00 1000.000
1:ARG_24:HB2       1:ARG_24:HD*        3.368  5.491 20.00 20.00 1000.000
1:ARG_12:HB1       1:ARG_12:HD1        3.051  4.068 20.00 20.00 1000.000
1:ARG_12:HG*       1:ARG_12:HD1        2.663  4.551 20.00 20.00 1000.000
1:ARG_12:HB1       1:ARG_12:HD2        2.887  3.850 20.00 20.00 1000.000
1:ARG_12:HG*       1:ARG_12:HD2        2.859  4.813 20.00 20.00 1000.000
1:LYS_9:HD*        1:LYS_9:HE*         2.979  5.973 20.00 20.00 1000.000
1:GLN_23:HBS       1:GLN_23:HG*        2.305  4.073 20.00 20.00 1000.000
1:GLN_23:HBR       1:GLN_23:HG*        2.220  3.960 20.00 20.00 1000.000
1:HYP_14:HBS       1:HYP_14:HBR        1.778  2.371 20.00 20.00 1000.000
1:LYS_9:HG1        1:LYS_9:HD*         1.951  3.602 20.00 20.00 1000.000
1:AMIN_1E:H11      1:ARG_24:HA         3.092  4.123 20.00 20.00 1000.000
!
#NOE_distance
1:TYR_7:HN         1:CYS_5:HA          4.940  5.301  5.301 20.00 20.00 1000.000  0.00
1:TYR_7:HN         1:TYR_7:HA          2.239  2.267  2.267 20.00 20.00 1000.000  0.00
1:TYR_7:HN         1:LEU_6:HA          2.091  2.139  2.139 20.00 20.00 1000.000  0.00
1:TYR_7:HN         1:GLY_8:HAR         4.213  4.715  4.715 20.00 20.00 1000.000  0.00
1:TYR_7:HN         1:TYR_7:HBS         3.290  3.771  3.771 20.00 20.00 1000.000  0.00
1:TYR_7:HN         1:TYR_7:HBR         3.341  3.617  3.617 20.00 20.00 1000.000  0.00
1:TYR_7:HN         1:LEU_6:HBS         3.404  3.686  3.686 20.00 20.00 1000.000  0.00
1:TYR_7:HN         1:LEU_6:HBR         3.403  3.881  3.881 20.00 20.00 1000.000  0.00
1:TYR_7:HN         1:LEU_6:HG          3.225  3.324  3.324 20.00 20.00 1000.000  0.00
1:TYR_7:HN         1:LEU_6:HD1*        3.350  5.484  4.484 20.00 20.00 1000.000  0.00
1:TYR_7:HN         1:LEU_6:HD2*        2.288  4.438  3.438 20.00 20.00 1000.000  0.00
1:SER_20:HN        1:CYS_21:HA         4.563  6.078  6.078 20.00 20.00 1000.000  0.00
1:SER_20:HN        1:ALA_19:HA         2.114  2.158  2.158 20.00 20.00 1000.000  0.00
1:SER_20:HN        1:SER_20:HA         2.542  2.644  2.644 20.00 20.00 1000.000  0.00
1:SER_20:HN        1:SER_20:HBR        2.450  2.570  2.570 20.00 20.00 1000.000  0.00
1:SER_20:HN        1:SER_20:HBS        2.731  2.938  2.938 20.00 20.00 1000.000  0.00
1:SER_20:HN        1:CYS_22:HBR        5.644  6.153  6.153 20.00 20.00 1000.000  0.00
1:SER_20:HN        1:GLN_23:HBR        5.782  7.810  7.810 20.00 20.00 1000.000  0.00
1:SER_20:HN        1:ALA_19:HB*        2.234  4.388  3.388 20.00 20.00 1000.000  0.00
1:CYS_4:HN         1:CYS_5:HA          4.706  4.983  4.983 20.00 20.00 1000.000  0.00
1:CYS_4:HN         1:HYP_3:HA          2.237  2.273  2.273 20.00 20.00 1000.000  0.00
1:CYS_4:HN         1:HYP_3:HDR         5.974  7.754  7.754 20.00 20.00 1000.000  0.00
1:CYS_4:HN         1:HYP_3:HDS         6.009  6.074  6.074 20.00 20.00 1000.000  0.00
1:CYS_4:HN         1:CYS_16:HBS        5.700  6.232  6.232 20.00 20.00 1000.000  0.00
1:CYS_4:HN         1:CYS_5:HBR         5.713  6.307  6.307 20.00 20.00 1000.000  0.00
1:CYS_4:HN         1:CYS_5:HBS         5.241  5.278  5.278 20.00 20.00 1000.000  0.00
1:CYS_4:HN         1:HYP_3:HBR         3.130  3.414  3.414 20.00 20.00 1000.000  0.00
1:CYS_4:HN         1:HYP_3:HBS         3.506  3.908  3.908 20.00 20.00 1000.000  0.00
1:CYS_4:HN         1:ALA_19:HB*        3.499  5.956  4.956 20.00 20.00 1000.000  0.00
1:ARG_11:HN        1:CYS_5:HA          3.498  3.533  3.533 20.00 20.00 1000.000  0.00
1:ARG_11:HN        1:CYS_10:HA         2.216  2.307  2.307 20.00 20.00 1000.000  0.00
1:ARG_11:HN        1:ARG_11:HA         2.981  2.987  2.987 20.00 20.00 1000.000  0.00
1:ARG_11:HN        1:ARG_12:HA         4.760  6.891  6.891 20.00 20.00 1000.000  0.00
1:ARG_11:HN        1:CYS_10:HBR        3.815  4.563  4.563 20.00 20.00 1000.000  0.00
1:ARG_11:HN        1:CYS_10:HBS        3.543  4.201  4.201 20.00 20.00 1000.000  0.00
1:ARG_11:HN        1:ARG_11:HG2        2.954  3.236  3.236 20.00 20.00 1000.000  0.00
1:ARG_11:HN        1:ARG_11:HB2        2.985  3.310  3.310 20.00 20.00 1000.000  0.00
1:GLY_15:HN        1:HYP_14:HG         4.361  5.100  5.100 20.00 20.00 1000.000  0.00
1:GLY_15:HN        1:HYP_14:HA         2.144  2.200  2.200 20.00 20.00 1000.000  0.00
1:GLY_15:HN        1:GLY_15:HAR        2.444  2.446  2.446 20.00 20.00 1000.000  0.00
1:GLY_15:HN        1:CYS_16:HBS        4.692  5.124  5.124 20.00 20.00 1000.000  0.00
1:GLY_15:HN        1:CYS_16:HBR        4.259  5.708  5.708 20.00 20.00 1000.000  0.00
1:GLY_15:HN        1:HYP_14:HBS        3.402  3.766  3.766 20.00 20.00 1000.000  0.00
1:GLY_8:HN         1:CYS_5:HA          4.393  4.467  4.467 20.00 20.00 1000.000  0.00
1:GLY_8:HN         1:TYR_7:HA          2.690  2.732  2.732 20.00 20.00 1000.000  0.00
1:GLY_8:HN         1:GLY_8:HAS         2.540  2.730  2.730 20.00 20.00 1000.000  0.00
1:GLY_8:HN         1:GLY_8:HAR         2.292  2.306  2.306 20.00 20.00 1000.000  0.00
1:GLY_8:HN         1:TYR_7:HBS         3.595  3.815  3.815 20.00 20.00 1000.000  0.00
1:GLY_8:HN         1:CYS_5:HBS         4.178  4.638  4.638 20.00 20.00 1000.000  0.00
1:GLY_8:HN         1:LEU_6:HBS         4.875  7.461  7.461 20.00 20.00 1000.000  0.00
1:GLY_8:HN         1:LEU_6:HBR         5.417  6.720  6.720 20.00 20.00 1000.000  0.00
1:GLY_8:HN         1:LEU_6:HG          5.055  5.827  5.827 20.00 20.00 1000.000  0.00
1:GLY_8:HN         1:LEU_6:HD1*        4.509  6.805  5.805 20.00 20.00 1000.000  0.00
1:GLY_8:HN         1:LEU_6:HD2*        3.810  6.803  5.803 20.00 20.00 1000.000  0.00
1:HIS_1:HE1        1:HIS_1:HA          4.368  7.241  6.241 20.00 20.00 1000.000  0.00
1:HIS_1:HE1        1:TYR_13:HBS        3.858  6.078  5.078 20.00 20.00 1000.000  0.00
1:HIS_1:HE1        1:HIS_1:HB2         3.860  6.021  5.021 20.00 20.00 1000.000  0.00
1:HIS_1:HE1        1:TYR_13:HBR        3.286  5.346  4.346 20.00 20.00 1000.000  0.00
1:HIS_1:HE1        1:ALA_19:HB*        5.017  7.279  6.279 20.00 20.00 1000.000  0.00
1:CYS_10:HN        1:CYS_5:HA          4.760  5.088  5.088 20.00 20.00 1000.000  0.00
1:CYS_10:HN        1:LYS_9:HA          2.074  2.135  2.135 20.00 20.00 1000.000  0.00
1:CYS_10:HN        1:CYS_10:HBR        2.296  2.387  2.387 20.00 20.00 1000.000  0.00
1:CYS_10:HN        1:CYS_10:HBS        2.429  2.559  2.559 20.00 20.00 1000.000  0.00
1:CYS_10:HN        1:GLY_8:HAS         5.285  5.767  5.767 20.00 20.00 1000.000  0.00
1:CYS_10:HN        1:CYS_22:HBR        6.121  7.488  7.488 20.00 20.00 1000.000  0.00
1:CYS_10:HN        1:LYS_9:HG2         3.759  4.128  4.128 20.00 20.00 1000.000  0.00
1:SER_17:HN        1:CYS_16:HA         3.368  3.874  3.874 20.00 20.00 1000.000  0.00
1:ARG_24:HN        1:CYS_22:HA         4.075  4.337  4.337 20.00 20.00 1000.000  0.00
1:ARG_24:HN        1:SER_20:HA         4.729  5.036  5.036 20.00 20.00 1000.000  0.00
1:SER_17:HN        1:GLY_15:HAR        3.488  3.714  3.714 20.00 20.00 1000.000  0.00
1:SER_17:HN        1:CYS_16:HBS        3.690  4.239  4.239 20.00 20.00 1000.000  0.00
1:ARG_24:HN        1:GLN_23:HBS        3.018  3.243  3.243 20.00 20.00 1000.000  0.00
1:ARG_24:HN        1:GLN_23:HBR        3.236  3.575  3.575 20.00 20.00 1000.000  0.00
1:ARG_24:HN        1:ARG_24:HB1        3.117  3.298  3.298 20.00 20.00 1000.000  0.00
1:ARG_24:HN        1:ARG_24:HB2        2.789  2.880  2.880 20.00 20.00 1000.000  0.00
1:SER_17:HN        1:ALA_19:HB*        4.717  7.190  6.190 20.00 20.00 1000.000  0.00
1:LEU_6:HN         1:CYS_5:HA          2.371  2.397  2.397 20.00 20.00 1000.000  0.00
1:LEU_6:HN         1:LYS_9:HA          4.456  5.026  5.026 20.00 20.00 1000.000  0.00
1:LEU_6:HN         1:LEU_6:HA          2.819  2.902  2.902 20.00 20.00 1000.000  0.00
1:LEU_6:HN         1:CYS_5:HBR         3.234  3.454  3.454 20.00 20.00 1000.000  0.00
1:LEU_6:HN         1:CYS_5:HBS         3.638  4.114  4.114 20.00 20.00 1000.000  0.00
1:LEU_6:HN         1:HYP_3:HBS         4.573  4.736  4.736 20.00 20.00 1000.000  0.00
1:LEU_6:HN         1:LEU_6:HBS         2.558  2.691  2.691 20.00 20.00 1000.000  0.00
1:LEU_6:HN         1:LEU_6:HBR         2.704  2.848  2.848 20.00 20.00 1000.000  0.00
1:LEU_6:HN         1:LEU_6:HG          3.660  4.066  4.066 20.00 20.00 1000.000  0.00
1:LEU_6:HN         1:LEU_6:HD1*        3.375  8.467  7.467 20.00 20.00 1000.000  0.00
1:LEU_6:HN         1:LEU_6:HD2*        2.887  5.561  4.561 20.00 20.00 1000.000  0.00
1:LEU_6:HN         1:HYP_3:HBR         5.633  5.841  5.841 20.00 20.00 1000.000  0.00
1:CYS_5:HN         1:CYS_5:HA          3.145  3.170  3.170 20.00 20.00 1000.000  0.00
1:CYS_16:HN        1:CYS_16:HA         2.994  3.427  3.427 20.00 20.00 1000.000  0.00
1:CYS_16:HN        1:GLY_15:HAR        3.133  3.379  3.379 20.00 20.00 1000.000  0.00
1:CYS_16:HN        1:CYS_16:HBS        2.762  3.091  3.091 20.00 20.00 1000.000  0.00
1:CYS_16:HN        1:CYS_16:HBR        2.430  2.455  2.455 20.00 20.00 1000.000  0.00
1:CYS_5:HN         1:CYS_5:HBR         3.181  3.466  3.466 20.00 20.00 1000.000  0.00
1:CYS_5:HN         1:CYS_5:HBS         2.759  2.763  2.763 20.00 20.00 1000.000  0.00
1:CYS_5:HN         1:HYP_3:HBR         3.585  3.612  3.612 20.00 20.00 1000.000  0.00
1:CYS_16:HN        1:HYP_14:HBR        6.249  6.585  6.585 20.00 20.00 1000.000  0.00
1:CYS_5:HN         1:HYP_3:HBS         3.642  3.676  3.676 20.00 20.00 1000.000  0.00
1:ARG_12:HN        1:ARG_11:HA         2.231  2.260  2.260 20.00 20.00 1000.000  0.00
1:ARG_12:HN        1:ARG_12:HA         2.650  2.720  2.720 20.00 20.00 1000.000  0.00
1:ARG_12:HN        1:CYS_16:HBS        4.994  7.356  7.356 20.00 20.00 1000.000  0.00
1:ARG_12:HN        1:ARG_12:HB1        2.861  3.108  3.108 20.00 20.00 1000.000  0.00
1:ARG_12:HN        1:ARG_11:HB2        3.015  3.234  3.234 20.00 20.00 1000.000  0.00
1:ALA_19:HN        1:SER_18:HA         3.059  3.212  3.212 20.00 20.00 1000.000  0.00
1:ALA_19:HN        1:ALA_19:HA         2.734  2.770  2.770 20.00 20.00 1000.000  0.00
1:ALA_19:HN        1:SER_18:HBR        3.677  4.404  4.404 20.00 20.00 1000.000  0.00
1:ALA_19:HN        1:CYS_16:HBS        4.043  4.541  4.541 20.00 20.00 1000.000  0.00
1:ALA_19:HN        1:ALA_19:HB*        1.716  3.763  2.763 20.00 20.00 1000.000  0.00
1:CYS_22:HN        1:SER_20:HA         3.579  3.895  3.895 20.00 20.00 1000.000  0.00
1:CYS_22:HN        1:CYS_22:HBR        2.807  3.234  3.234 20.00 20.00 1000.000  0.00
1:CYS_22:HN        1:CYS_22:HBS        2.444  2.514  2.514 20.00 20.00 1000.000  0.00
1:CYS_22:HN        1:CYS_10:HBR        4.183  4.658  4.658 20.00 20.00 1000.000  0.00
1:CYS_22:HN        1:CYS_10:HBS        3.700  3.958  3.958 20.00 20.00 1000.000  0.00
1:LYS_9:HN         1:CYS_5:HA          4.001  4.252  4.252 20.00 20.00 1000.000  0.00
1:LYS_9:HN         1:LYS_9:HA          2.771  2.849  2.849 20.00 20.00 1000.000  0.00
1:SER_18:HN        1:SER_18:HA         2.741  2.871  2.871 20.00 20.00 1000.000  0.00
1:LYS_9:HN         1:GLY_8:HAS         3.159  3.388  3.388 20.00 20.00 1000.000  0.00
1:SER_18:HN        1:SER_18:HBR        2.767  2.902  2.902 20.00 20.00 1000.000  0.00
1:LYS_9:HN         1:GLY_8:HAR         3.169  3.398  3.398 20.00 20.00 1000.000  0.00
1:SER_18:HN        1:CYS_16:HBS        4.691  5.373  5.373 20.00 20.00 1000.000  0.00
1:LYS_9:HN         1:TYR_7:HBS         4.510  5.234  5.234 20.00 20.00 1000.000  0.00
1:SER_18:HN        1:CYS_22:HBR        4.504  5.065  5.065 20.00 20.00 1000.000  0.00
1:LYS_9:HN         1:CYS_5:HBS         5.091  6.064  6.064 20.00 20.00 1000.000  0.00
1:SER_18:HN        1:ALA_19:HB*        3.021  5.305  4.305 20.00 20.00 1000.000  0.00
1:LYS_9:HN         1:LYS_9:HG1         2.618  3.787  3.287 20.00 20.00 1000.000  0.00
1:LYS_9:HN         1:LYS_9:HG2         2.677  3.849  3.349 20.00 20.00 1000.000  0.00
1:LYS_9:HN         1:LEU_6:HBR         5.092  6.264  6.264 20.00 20.00 1000.000  0.00
1:LYS_9:HN         1:LEU_6:HD1*        5.915  9.257  8.257 20.00 20.00 1000.000  0.00
1:LYS_9:HN         1:LEU_6:HD2*        6.039  8.074  7.074 20.00 20.00 1000.000  0.00
1:GLN_23:HN        1:CYS_22:HA         2.978  3.233  3.233 20.00 20.00 1000.000  0.00
1:GLN_23:HN        1:SER_20:HA         3.453  3.668  3.668 20.00 20.00 1000.000  0.00
1:GLN_23:HN        1:SER_20:HBS        4.756  4.923  4.923 20.00 20.00 1000.000  0.00
1:GLN_23:HN        1:CYS_22:HBR        3.488  3.715  3.715 20.00 20.00 1000.000  0.00
1:GLN_23:HN        1:CYS_22:HBS        3.218  3.279  3.279 20.00 20.00 1000.000  0.00
1:GLN_23:HN        1:CYS_10:HBR        6.589  8.020  8.020 20.00 20.00 1000.000  0.00
1:GLN_23:HN        1:CYS_10:HBS        4.984  5.034  5.034 20.00 20.00 1000.000  0.00
1:GLN_23:HN        1:GLN_23:HBS        2.830  3.088  3.088 20.00 20.00 1000.000  0.00
1:GLN_23:HN        1:GLN_23:HBR        2.467  2.581  2.581 20.00 20.00 1000.000  0.00
1:AMIN_1E:H11      1:ARG_24:HB1        3.625  4.717  4.217 20.00 20.00 1000.000  0.00
1:AMIN_1E:H11      1:ARG_24:HB2        4.414  4.520  4.520 20.00 20.00 1000.000  0.00
1:GLN_23:HN        1:ARG_24:HB1        4.656  4.945  4.945 20.00 20.00 1000.000  0.00
1:GLN_23:HN        1:ARG_24:HB2        4.838  5.074  5.074 20.00 20.00 1000.000  0.00
1:GLN_23:HN        1:ALA_19:HB*        4.066  6.467  5.467 20.00 20.00 1000.000  0.00
1:HIS_1:HD2        1:HIS_1:HA          2.779  5.391  4.391 20.00 20.00 1000.000  0.00
1:HIS_1:HD2        1:GLY_15:HAS        2.776  5.019  4.019 20.00 20.00 1000.000  0.00
1:HIS_1:HD2        1:HYP_14:HDR        3.106  5.765  4.765 20.00 20.00 1000.000  0.00
1:HIS_1:HD2        1:HIS_1:HB1         1.653  3.762  2.762 20.00 20.00 1000.000  0.00
1:HIS_1:HD2        1:TYR_13:HBS        2.749  5.268  4.268 20.00 20.00 1000.000  0.00
1:HIS_1:HD2        1:HIS_1:HB2         2.036  4.370  3.370 20.00 20.00 1000.000  0.00
1:HIS_1:HD2        1:HYP_2:HDS         3.621  6.654  5.654 20.00 20.00 1000.000  0.00
1:HIS_1:HD2        1:TYR_13:HBR        2.642  4.801  3.801 20.00 20.00 1000.000  0.00
1:CYS_21:HN        1:CYS_21:HA         2.943  3.175  3.175 20.00 20.00 1000.000  0.00
1:CYS_21:HN        1:ALA_19:HA         4.234  4.308  4.308 20.00 20.00 1000.000  0.00
1:CYS_21:HN        1:SER_20:HA         3.370  3.540  3.540 20.00 20.00 1000.000  0.00
1:CYS_21:HN        1:SER_20:HBR        3.435  3.711  3.711 20.00 20.00 1000.000  0.00
1:CYS_21:HN        1:SER_20:HBS        3.317  3.591  3.591 20.00 20.00 1000.000  0.00
1:CYS_21:HN        1:CYS_22:HBS        4.464  4.499  4.499 20.00 20.00 1000.000  0.00
1:CYS_21:HN        1:CYS_5:HBR         4.197  4.247  4.247 20.00 20.00 1000.000  0.00
1:CYS_21:HN        1:CYS_5:HBS         5.342  6.255  6.255 20.00 20.00 1000.000  0.00
1:CYS_21:HN        1:ALA_19:HB*        2.858  5.005  4.005 20.00 20.00 1000.000  0.00
1:GLN_23:HE21      1:CYS_22:HBR        4.202  4.784  4.784 20.00 20.00 1000.000  0.00
1:GLN_23:HE21      1:CYS_22:HBS        4.072  4.299  4.299 20.00 20.00 1000.000  0.00
1:GLN_23:HE21      1:GLN_23:HBR        4.858  5.350  5.350 20.00 20.00 1000.000  0.00
1:GLN_23:HE21      1:ALA_19:HB*        4.738  7.225  6.225 20.00 20.00 1000.000  0.00
1:TYR_13:HN        1:TYR_13:HA         2.976  3.142  3.142 20.00 20.00 1000.000  0.00
1:TYR_13:HN        1:HYP_14:HA         5.403  6.535  6.535 20.00 20.00 1000.000  0.00
1:TYR_13:HN        1:ARG_11:HA         4.482  4.684  4.684 20.00 20.00 1000.000  0.00
1:TYR_13:HN        1:ARG_12:HA         2.504  2.527  2.527 20.00 20.00 1000.000  0.00
1:TYR_13:HN        1:HYP_14:HDS        4.117  5.635  5.635 20.00 20.00 1000.000  0.00
1:TYR_13:HN        1:CYS_16:HBR        2.919  3.000  3.000 20.00 20.00 1000.000  0.00
1:TYR_13:HN        1:TYR_13:HBS        2.989  3.355  3.355 20.00 20.00 1000.000  0.00
1:TYR_13:HN        1:TYR_13:HBR        2.696  2.771  2.771 20.00 20.00 1000.000  0.00
1:TYR_13:HN        1:ARG_12:HB1        3.990  4.325  4.325 20.00 20.00 1000.000  0.00
1:TYR_13:HN        1:ARG_11:HB2        3.785  3.910  3.910 20.00 20.00 1000.000  0.00
1:TYR_7:HD*        1:TYR_7:HA          0.728  4.804  2.804 20.00 20.00 1000.000  0.00
1:TYR_7:HD*        1:TYR_7:HBS         0.830  5.046  3.046 20.00 20.00 1000.000  0.00
1:TYR_13:HD*       1:ARG_11:HD1        1.974  6.127  4.127 20.00 20.00 1000.000  0.00
1:TYR_7:HD*        1:TYR_7:HBR         0.638  4.718  2.718 20.00 20.00 1000.000  0.00
1:TYR_7:HD*        1:LEU_6:HG          1.251  5.389  3.389 20.00 20.00 1000.000  0.00
1:TYR_7:HD*        1:LEU_6:HD1*        1.248  7.598  4.598 20.00 20.00 1000.000  0.00
1:TYR_7:HD*        1:LEU_6:HD2*        1.318  7.898  4.898 20.00 20.00 1000.000  0.00
1:TYR_13:HD*       1:HIS_1:HA          2.261  6.811  4.811 20.00 20.00 1000.000  0.00
1:TYR_13:HD*       1:HYP_14:HA         3.047  7.514  5.514 20.00 20.00 1000.000  0.00
1:TYR_13:HD*       1:ARG_11:HA         3.092  7.266  5.266 20.00 20.00 1000.000  0.00
1:TYR_13:HD*       1:HYP_2:HG          2.349  7.152  5.152 20.00 20.00 1000.000  0.00
1:TYR_13:HD*       1:HYP_14:HDS        1.375  5.857  3.857 20.00 20.00 1000.000  0.00
1:TYR_13:HD*       1:HYP_3:HDS         3.823 10.192  8.192 20.00 20.00 1000.000  0.00
1:TYR_13:HD*       1:HYP_2:HDR         1.976  6.655  4.655 20.00 20.00 1000.000  0.00
1:TYR_13:HD*       1:HIS_1:HB1         2.042  6.697  4.697 20.00 20.00 1000.000  0.00
1:TYR_13:HD*       1:TYR_13:HBS        0.601  4.836  2.836 20.00 20.00 1000.000  0.00
1:TYR_13:HD*       1:HIS_1:HB2         1.667  5.864  3.864 20.00 20.00 1000.000  0.00
1:TYR_13:HD*       1:HYP_2:HBR         2.736  7.643  5.643 20.00 20.00 1000.000  0.00
1:TYR_13:HD*       1:HYP_2:HDS         1.725  5.948  3.948 20.00 20.00 1000.000  0.00
1:TYR_13:HD*       1:TYR_13:HBR        0.503  4.599  2.599 20.00 20.00 1000.000  0.00
1:TYR_13:HD*       1:HYP_2:HBS         2.088  6.287  4.287 20.00 20.00 1000.000  0.00
1:TYR_13:HD*       1:ARG_11:HG2        2.333  7.082  5.082 20.00 20.00 1000.000  0.00
1:TYR_13:HD*       1:ARG_11:HB2        1.645  5.890  3.890 20.00 20.00 1000.000  0.00
1:TYR_13:HD*       1:LEU_6:HD1*        4.140 11.774  8.774 20.00 20.00 1000.000  0.00
1:GLN_23:HE22      1:SER_18:HA         3.406  3.566  3.566 20.00 20.00 1000.000  0.00
1:GLN_23:HE22      1:SER_20:HA         4.696  4.979  4.979 20.00 20.00 1000.000  0.00
1:GLN_23:HE22      1:SER_18:HBR        4.499  5.050  5.050 20.00 20.00 1000.000  0.00
1:TYR_7:HE*        1:TYR_7:HA          2.178  6.789  4.789 20.00 20.00 1000.000  0.00
1:TYR_7:HE*        1:LEU_6:HA          2.901  7.999  5.999 20.00 20.00 1000.000  0.00
1:TYR_7:HE*        1:TYR_7:HBS         2.249  7.182  5.182 20.00 20.00 1000.000  0.00
1:TYR_7:HE*        1:TYR_7:HBR         1.985  6.789  4.789 20.00 20.00 1000.000  0.00
1:TYR_7:HE*        1:LEU_6:HBS         2.828  6.968  4.968 20.00 20.00 1000.000  0.00
1:TYR_7:HE*        1:LEU_6:HBR         2.977  7.463  5.463 20.00 20.00 1000.000  0.00
1:TYR_7:HE*        1:LEU_6:HG          1.941  6.025  4.025 20.00 20.00 1000.000  0.00
1:TYR_7:HE*        1:LEU_6:HD1*        1.265  7.494  4.494 20.00 20.00 1000.000  0.00
1:TYR_7:HE*        1:LEU_6:HD2*        1.318  7.590  4.590 20.00 20.00 1000.000  0.00
1:TYR_13:HE*       1:HIS_1:HA          3.331  7.779  5.779 20.00 20.00 1000.000  0.00
1:TYR_13:HE*       1:ARG_11:HA         2.477  6.838  4.838 20.00 20.00 1000.000  0.00
1:TYR_13:HE*       1:HYP_2:HG          1.625  5.820  3.820 20.00 20.00 1000.000  0.00
1:TYR_13:HE*       1:HYP_3:HDS         3.002  7.540  5.540 20.00 20.00 1000.000  0.00
1:TYR_13:HE*       1:ARG_11:HD1        1.609  5.947  3.947 20.00 20.00 1000.000  0.00
1:TYR_13:HE*       1:ARG_11:HD2        1.706  5.943  3.943 20.00 20.00 1000.000  0.00
1:TYR_13:HE*       1:TYR_13:HBS        2.246  8.137  6.137 20.00 20.00 1000.000  0.00
1:TYR_13:HE*       1:HIS_1:HB2         2.588  6.953  4.953 20.00 20.00 1000.000  0.00
1:TYR_13:HE*       1:HYP_2:HBR         1.523  5.993  3.993 20.00 20.00 1000.000  0.00
1:TYR_13:HE*       1:HYP_2:HDS         1.558  5.692  3.692 20.00 20.00 1000.000  0.00
1:TYR_13:HE*       1:HYP_2:HBS         0.956  5.006  3.006 20.00 20.00 1000.000  0.00
1:TYR_13:HE*       1:ARG_11:HG2        1.428  5.673  3.673 20.00 20.00 1000.000  0.00
1:TYR_13:HE*       1:ARG_11:HB2        1.033  5.188  3.188 20.00 20.00 1000.000  0.00
1:TYR_13:HE*       1:LEU_6:HD2*        2.238  8.238  5.238 20.00 20.00 1000.000  0.00
1:ARG_11:HE        1:CYS_5:HA          4.947  6.831  6.831 20.00 20.00 1000.000  0.00
1:ARG_11:HE        1:ARG_11:HA         3.789  4.165  4.165 20.00 20.00 1000.000  0.00
1:ARG_11:HE        1:HYP_3:HDS         5.265  7.636  7.636 20.00 20.00 1000.000  0.00
1:ARG_11:HE        1:ARG_11:HD1        2.590  2.696  2.696 20.00 20.00 1000.000  0.00
1:ARG_11:HE        1:ARG_11:HD2        2.761  3.068  3.068 20.00 20.00 1000.000  0.00
1:ARG_11:HE        1:ARG_11:HG2        2.774  2.942  2.942 20.00 20.00 1000.000  0.00
1:ARG_11:HE        1:ARG_11:HB2        2.897  3.141  3.141 20.00 20.00 1000.000  0.00
1:ARG_11:HE        1:LEU_6:HD1*        3.757  6.535  5.535 20.00 20.00 1000.000  0.00
1:ARG_11:HE        1:LEU_6:HD2*        4.144  8.079  7.079 20.00 20.00 1000.000  0.00
1:TYR_13:HE*       1:TYR_13:HBR        2.096  6.636  4.636 20.00 20.00 1000.000  0.00
1:GLY_8:HN         1:TYR_7:HN          2.609  2.637  2.637 20.00 20.00 1000.000  0.00
1:LEU_6:HN         1:TYR_7:HN          3.712  4.423  4.423 20.00 20.00 1000.000  0.00
1:LYS_9:HN         1:TYR_7:HN          4.002  4.734  4.734 20.00 20.00 1000.000  0.00
1:TYR_7:HD*        1:TYR_7:HN          1.281  5.513  3.513 20.00 20.00 1000.000  0.00
1:TYR_7:HE*        1:TYR_7:HN          2.606  6.785  4.785 20.00 20.00 1000.000  0.00
1:ALA_19:HN        1:SER_20:HN         3.707  4.296  4.296 20.00 20.00 1000.000  0.00
1:CYS_22:HN        1:SER_20:HN         4.070  4.546  4.546 20.00 20.00 1000.000  0.00
1:SER_18:HN        1:SER_20:HN         6.114  6.882  6.882 20.00 20.00 1000.000  0.00
1:GLN_23:HN        1:SER_20:HN         5.078  7.055  7.055 20.00 20.00 1000.000  0.00
1:CYS_21:HN        1:SER_20:HN         3.095  3.189  3.189 20.00 20.00 1000.000  0.00
1:GLN_23:HE21      1:SER_20:HN         4.846  5.316  5.316 20.00 20.00 1000.000  0.00
1:GLN_23:HE22      1:SER_20:HN         6.390  6.550  6.550 20.00 20.00 1000.000  0.00
1:LEU_6:HN         1:CYS_4:HN          5.700  6.073  6.073 20.00 20.00 1000.000  0.00
1:TYR_13:HD*       1:CYS_4:HN          2.687  7.542  5.542 20.00 20.00 1000.000  0.00
1:TYR_13:HE*       1:CYS_4:HN          3.020  7.746  5.746 20.00 20.00 1000.000  0.00
1:CYS_10:HN        1:ARG_11:HN         4.004  5.522  5.522 20.00 20.00 1000.000  0.00
1:LEU_6:HN         1:ARG_11:HN         3.861  4.144  4.144 20.00 20.00 1000.000  0.00
1:ARG_12:HN        1:ARG_11:HN         3.484  3.986  3.986 20.00 20.00 1000.000  0.00
1:TYR_13:HD*       1:ARG_11:HN         3.266  7.717  5.717 20.00 20.00 1000.000  0.00
1:TYR_13:HE*       1:ARG_11:HN         2.608  7.510  5.510 20.00 20.00 1000.000  0.00
1:ARG_11:HE        1:ARG_11:HN         4.090  4.422  4.422 20.00 20.00 1000.000  0.00
1:SER_17:HN        1:GLY_15:HN         3.350  3.468  3.468 20.00 20.00 1000.000  0.00
1:CYS_16:HN        1:GLY_15:HN         2.536  2.565  2.565 20.00 20.00 1000.000  0.00
1:SER_18:HN        1:GLY_15:HN         5.625  6.665  6.665 20.00 20.00 1000.000  0.00
1:TYR_13:HN        1:GLY_15:HN         4.875  4.972  4.972 20.00 20.00 1000.000  0.00
1:TYR_13:HD*       1:GLY_15:HN         4.683  8.763  6.763 20.00 20.00 1000.000  0.00
1:LEU_6:HN         1:GLY_8:HN          3.645  3.663  3.663 20.00 20.00 1000.000  0.00
1:LYS_9:HN         1:GLY_8:HN          2.802  2.853  2.853 20.00 20.00 1000.000  0.00
1:TYR_7:HD*        1:GLY_8:HN          2.345  7.361  5.361 20.00 20.00 1000.000  0.00
1:TYR_7:HE*        1:GLY_8:HN          3.766  8.149  6.149 20.00 20.00 1000.000  0.00
1:HIS_1:HD2        1:HIS_1:HE1         4.049  4.154  4.154 20.00 20.00 1000.000  0.00
1:TYR_13:HD*       1:HIS_1:HE1         2.657  6.867  4.867 20.00 20.00 1000.000  0.00
1:TYR_13:HE*       1:HIS_1:HE1         4.119  8.392  6.392 20.00 20.00 1000.000  0.00
1:CYS_22:HN        1:CYS_10:HN         5.785  5.824  5.824 20.00 20.00 1000.000  0.00
1:LYS_9:HN         1:CYS_10:HN         3.798  4.220  4.220 20.00 20.00 1000.000  0.00
1:CYS_16:HN        1:SER_17:HN         2.534  2.549  2.549 20.00 20.00 1000.000  0.00
1:ALA_19:HN        1:SER_17:HN         3.830  3.901  3.901 20.00 20.00 1000.000  0.00
1:CYS_22:HN        1:ARG_24:HN         3.973  4.004  4.004 20.00 20.00 1000.000  0.00
1:SER_18:HN        1:SER_17:HN         2.868  2.919  2.919 20.00 20.00 1000.000  0.00
1:GLN_23:HN        1:ARG_24:HN         3.210  3.227  3.227 20.00 20.00 1000.000  0.00
1:AMIN_1E:H12      1:ARG_24:HN         4.759  4.774  4.774 20.00 20.00 1000.000  0.00
1:AMIN_1E:H11      1:ARG_24:HN         3.828  3.970  3.970 20.00 20.00 1000.000  0.00
1:LYS_9:HN         1:LEU_6:HN          2.865  2.878  2.878 20.00 20.00 1000.000  0.00
1:TYR_7:HD*        1:LEU_6:HN          3.342  7.387  5.387 20.00 20.00 1000.000  0.00
1:TYR_13:HE*       1:LEU_6:HN          3.630  7.867  5.867 20.00 20.00 1000.000  0.00
1:ARG_11:HE        1:LEU_6:HN          4.037  4.423  4.423 20.00 20.00 1000.000  0.00
1:SER_18:HN        1:CYS_16:HN         3.859  4.005  4.005 20.00 20.00 1000.000  0.00
1:TYR_13:HN        1:CYS_16:HN         4.084  4.621  4.621 20.00 20.00 1000.000  0.00
1:TYR_13:HD*       1:CYS_16:HN         2.499  7.039  5.039 20.00 20.00 1000.000  0.00
1:TYR_13:HE*       1:CYS_5:HN          3.558  7.982  5.982 20.00 20.00 1000.000  0.00
1:ARG_12:HE        1:ARG_12:HN         4.395  4.477  4.477 20.00 20.00 1000.000  0.00
1:TYR_13:HN        1:ARG_12:HN         3.320  3.382  3.382 20.00 20.00 1000.000  0.00
1:TYR_13:HD*       1:ARG_12:HN         2.906  7.527  5.527 20.00 20.00 1000.000  0.00
1:TYR_13:HE*       1:ARG_12:HN         3.251  9.133  7.133 20.00 20.00 1000.000  0.00
1:ARG_11:HE        1:ARG_12:HN         5.494  5.748  5.748 20.00 20.00 1000.000  0.00
1:SER_18:HN        1:ALA_19:HN         2.413  2.451  2.451 20.00 20.00 1000.000  0.00
1:GLN_23:HE21      1:ALA_19:HN         4.239  4.297  4.297 20.00 20.00 1000.000  0.00
1:GLN_23:HE22      1:ALA_19:HN         4.864  4.880  4.880 20.00 20.00 1000.000  0.00
1:GLN_23:HN        1:CYS_22:HN         2.277  2.348  2.348 20.00 20.00 1000.000  0.00
1:CYS_21:HN        1:CYS_22:HN         2.881  2.902  2.902 20.00 20.00 1000.000  0.00
1:TYR_7:HD*        1:LYS_9:HN          2.438  6.701  4.701 20.00 20.00 1000.000  0.00
1:GLN_23:HE22      1:SER_18:HN         5.118  5.197  5.197 20.00 20.00 1000.000  0.00
1:ARG_11:HE        1:LYS_9:HN          5.290  5.675  5.675 20.00 20.00 1000.000  0.00
1:AMIN_1E:H12      1:AMIN_1E:H11       2.133  2.134  2.134 20.00 20.00 1000.000  0.00
1:GLN_23:HE21      1:GLN_23:HN         3.598  3.880  3.880 20.00 20.00 1000.000  0.00
1:GLN_23:HE22      1:GLN_23:HN         4.574  4.805  4.805 20.00 20.00 1000.000  0.00
1:TYR_13:HD*       1:HIS_1:HD2         2.772  6.868  4.868 20.00 20.00 1000.000  0.00
1:GLN_23:HE22      1:GLN_23:HE21       2.014  2.030  2.030 20.00 20.00 1000.000  0.00
1:TYR_13:HD*       1:TYR_13:HN         0.875  4.964  2.964 20.00 20.00 1000.000  0.00
1:TYR_13:HE*       1:TYR_13:HN         1.991  6.008  4.008 20.00 20.00 1000.000  0.00
1:ARG_11:HE        1:TYR_7:HD*         1.327  5.383  3.383 20.00 20.00 1000.000  0.00
1:TYR_7:HE*        1:TYR_7:HD*        -1.000  6.222  2.222 20.00 20.00 1000.000  0.00
1:TYR_13:HE*       1:TYR_13:HD*       -1.000  6.371  2.371 20.00 20.00 1000.000  0.00
1:ARG_11:HE        1:TYR_7:HE*         1.032  5.142  3.142 20.00 20.00 1000.000  0.00
1:LEU_6:HA         1:CYS_5:HA          4.398  4.452  4.452 20.00 20.00 1000.000  0.00
1:ARG_11:HD1       1:CYS_5:HA         -1.000  7.123  7.123 20.00 20.00 1000.000  0.00
1:ARG_11:HD2       1:CYS_5:HA          4.488  6.073  6.073 20.00 20.00 1000.000  0.00
1:CYS_5:HBR        1:CYS_5:HA          2.608  2.810  2.810 20.00 20.00 1000.000  0.00
1:CYS_5:HBS        1:CYS_5:HA          2.864  3.253  3.253 20.00 20.00 1000.000  0.00
1:LEU_6:HBR        1:CYS_5:HA          3.910  5.393  5.393 20.00 20.00 1000.000  0.00
1:LEU_6:HD1*       1:CYS_5:HA          5.874  8.292  7.292 20.00 20.00 1000.000  0.00
1:CYS_16:HBS       1:CYS_16:HA         2.645  2.937  2.937 20.00 20.00 1000.000  0.00
1:CYS_16:HBR       1:CYS_16:HA         2.900  4.904  4.904 20.00 20.00 1000.000  0.00
1:HYP_3:HDR        1:HYP_2:HA          2.568  2.571  2.571 20.00 20.00 1000.000  0.00
1:HYP_3:HDS        1:HYP_2:HA          2.983  3.012  3.012 20.00 20.00 1000.000  0.00
1:HYP_2:HBR        1:HYP_2:HA          2.743  2.796  2.796 20.00 20.00 1000.000  0.00
1:HYP_2:HDS        1:HYP_2:HA          3.295  3.320  3.320 20.00 20.00 1000.000  0.00
1:HYP_2:HBS        1:HYP_2:HA          2.889  3.069  3.069 20.00 20.00 1000.000  0.00
1:ALA_19:HB*       1:CYS_16:HA         2.958  5.292  4.292 20.00 20.00 1000.000  0.00
1:HYP_3:HBR        1:HYP_3:HA          2.420  2.549  2.549 20.00 20.00 1000.000  0.00
1:HYP_3:HBS        1:HYP_3:HA          2.640  2.958  2.958 20.00 20.00 1000.000  0.00
1:HYP_14:HDR       1:HYP_14:HG         2.418  2.714  2.714 20.00 20.00 1000.000  0.00
1:HYP_14:HDS       1:HYP_14:HG         2.278  2.517  2.517 20.00 20.00 1000.000  0.00
1:HYP_14:HBR       1:HYP_14:HG         2.490  2.731  2.731 20.00 20.00 1000.000  0.00
1:HYP_14:HBS       1:HYP_14:HG         2.386  2.570  2.570 20.00 20.00 1000.000  0.00
1:CYS_22:HBR       1:CYS_22:HA         2.447  2.690  2.690 20.00 20.00 1000.000  0.00
1:CYS_22:HBS       1:CYS_22:HA         2.598  2.844  2.844 20.00 20.00 1000.000  0.00
1:CYS_10:HBR       1:CYS_10:HA         2.254  2.604  2.604 20.00 20.00 1000.000  0.00
1:CYS_10:HBS       1:CYS_10:HA         2.174  2.282  2.282 20.00 20.00 1000.000  0.00
1:TYR_13:HBS       1:HYP_14:HG         3.239  3.798  3.798 20.00 20.00 1000.000  0.00
1:HYP_3:HDS        1:HYP_3:HA          3.440  3.867  3.867 20.00 20.00 1000.000  0.00
1:HYP_3:HDR        1:HYP_3:HG          2.559  2.763  2.763 20.00 20.00 1000.000  0.00
1:HYP_3:HDS        1:HYP_3:HG          2.405  2.553  2.553 20.00 20.00 1000.000  0.00
1:HYP_3:HBR        1:HYP_3:HG          2.447  2.655  2.655 20.00 20.00 1000.000  0.00
1:HYP_14:HDR       1:TYR_13:HA         2.189  2.328  2.328 20.00 20.00 1000.000  0.00
1:HYP_14:HDS       1:TYR_13:HA         2.411  2.759  2.759 20.00 20.00 1000.000  0.00
1:TYR_13:HBS       1:TYR_13:HA         2.424  2.525  2.525 20.00 20.00 1000.000  0.00
1:TYR_13:HBR       1:TYR_13:HA         2.611  3.072  3.072 20.00 20.00 1000.000  0.00
1:HYP_3:HBS        1:HYP_3:HG          2.348  2.493  2.493 20.00 20.00 1000.000  0.00
1:LEU_6:HD1*       1:HYP_3:HG          4.087  6.357  5.357 20.00 20.00 1000.000  0.00
1:LEU_6:HD2*       1:HYP_3:HG          3.354  5.582  4.582 20.00 20.00 1000.000  0.00
1:HYP_2:HDR        1:HIS_1:HA          2.072  2.183  2.183 20.00 20.00 1000.000  0.00
1:HIS_1:HB1        1:HIS_1:HA          2.246  2.389  2.389 20.00 20.00 1000.000  0.00
1:HIS_1:HB2        1:HIS_1:HA          2.320  2.499  2.499 20.00 20.00 1000.000  0.00
1:HYP_2:HDS        1:HIS_1:HA          2.431  2.768  2.768 20.00 20.00 1000.000  0.00
1:HYP_2:HBS        1:HIS_1:HA          4.352  4.434  4.434 20.00 20.00 1000.000  0.00
1:TYR_13:HBS       1:HIS_1:HA          3.852  4.434  4.434 20.00 20.00 1000.000  0.00
1:HYP_2:HBR        1:HIS_1:HA          3.597  5.536  5.036 20.00 20.00 1000.000  0.00
1:HYP_14:HDR       1:HYP_14:HA         2.974  3.097  3.097 20.00 20.00 1000.000  0.00
1:HYP_14:HBR       1:HYP_14:HA         2.398  2.449  2.449 20.00 20.00 1000.000  0.00
1:HYP_14:HBS       1:HYP_14:HA         2.619  3.005  3.005 20.00 20.00 1000.000  0.00
1:CYS_10:HBR       1:LYS_9:HA          2.690  3.751  3.251 20.00 20.00 1000.000  0.00
1:CYS_10:HBS       1:LYS_9:HA          3.231  3.285  3.285 20.00 20.00 1000.000  0.00
1:LYS_9:HG1        1:LYS_9:HA          3.050  3.139  3.139 20.00 20.00 1000.000  0.00
1:LYS_9:HG2        1:LYS_9:HA          2.934  2.993  2.993 20.00 20.00 1000.000  0.00
1:SER_18:HBS       1:SER_18:HA         2.365  2.412  2.412 20.00 20.00 1000.000  0.00
1:CYS_22:HBR       1:SER_18:HA         4.536  4.576  4.576 20.00 20.00 1000.000  0.00
1:CYS_22:HBS       1:SER_18:HA         4.405  4.504  4.504 20.00 20.00 1000.000  0.00
1:ALA_19:HB*       1:SER_18:HA         3.843  6.063  5.063 20.00 20.00 1000.000  0.00
1:TYR_7:HBS        1:TYR_7:HA          2.295  2.340  2.340 20.00 20.00 1000.000  0.00
1:TYR_7:HBR        1:TYR_7:HA          2.644  3.164  3.164 20.00 20.00 1000.000  0.00
1:ALA_19:HB*       1:ALA_19:HA         1.715  3.790  2.790 20.00 20.00 1000.000  0.00
1:LEU_6:HG         1:TYR_7:HA          4.151  4.412  4.412 20.00 20.00 1000.000  0.00
1:GLN_23:HBS       1:GLN_23:HA         2.392  2.621  2.621 20.00 20.00 1000.000  0.00
1:GLN_23:HBR       1:GLN_23:HA         2.552  2.647  2.647 20.00 20.00 1000.000  0.00
1:ARG_24:HB1       1:ARG_24:HA         2.734  2.829  2.829 20.00 20.00 1000.000  0.00
1:ARG_24:HB2       1:ARG_24:HA         3.268  3.646  3.646 20.00 20.00 1000.000  0.00
1:LEU_6:HG         1:LEU_6:HA          2.981  3.078  3.078 20.00 20.00 1000.000  0.00
1:LEU_6:HD1*       1:LEU_6:HA          2.674  4.911  3.911 20.00 20.00 1000.000  0.00
1:LEU_6:HD2*       1:LEU_6:HA          1.754  3.854  2.854 20.00 20.00 1000.000  0.00
1:HYP_2:HDR        1:HYP_2:HG          2.425  2.507  2.507 20.00 20.00 1000.000  0.00
1:HIS_1:HB2        1:HYP_2:HG          3.052  4.190  3.690 20.00 20.00 1000.000  0.00
1:HYP_2:HBR        1:HYP_2:HG          2.529  2.633  2.633 20.00 20.00 1000.000  0.00
1:HYP_2:HDS        1:HYP_2:HG          2.347  2.398  2.398 20.00 20.00 1000.000  0.00
1:HYP_2:HBS        1:HYP_2:HG          2.367  2.395  2.395 20.00 20.00 1000.000  0.00
1:GLY_8:HAR        1:GLY_8:HAS         1.757  1.764  1.764 20.00 20.00 1000.000  0.00
1:CYS_5:HBR        1:GLY_8:HAS         3.850  4.233  4.233 20.00 20.00 1000.000  0.00
1:SER_20:HBR       1:SER_20:HA         1.994  2.016  2.016 20.00 20.00 1000.000  0.00
1:SER_20:HBS       1:SER_20:HA         2.150  2.172  2.172 20.00 20.00 1000.000  0.00
1:CYS_22:HBR       1:SER_20:HA         4.931  5.149  5.149 20.00 20.00 1000.000  0.00
1:CYS_22:HBS       1:SER_20:HA         4.158  4.221  4.221 20.00 20.00 1000.000  0.00
1:GLN_23:HBS       1:SER_20:HA         3.067  4.083  3.583 20.00 20.00 1000.000  0.00
1:GLN_23:HBR       1:SER_20:HA         3.150  3.261  3.261 20.00 20.00 1000.000  0.00
1:ALA_19:HB*       1:SER_20:HA         3.562  5.878  4.878 20.00 20.00 1000.000  0.00
1:SER_18:HBR       1:SER_18:HBS        1.795  1.822  1.822 20.00 20.00 1000.000  0.00
1:ARG_12:HB1       1:ARG_12:HA         2.547  2.589  2.589 20.00 20.00 1000.000  0.00
1:ARG_12:HB2       1:ARG_12:HA         2.545  2.617  2.617 20.00 20.00 1000.000  0.00
1:ARG_11:HB2       1:ARG_12:HA         4.150  4.371  4.371 20.00 20.00 1000.000  0.00
1:HYP_14:HDS       1:HYP_14:HDR        1.673  1.687  1.687 20.00 20.00 1000.000  0.00
1:TYR_13:HBS       1:HYP_14:HDR        2.570  2.583  2.583 20.00 20.00 1000.000  0.00
1:HYP_14:HBR       1:HYP_14:HDR        3.121  3.386  3.386 20.00 20.00 1000.000  0.00
1:HYP_3:HDS        1:HYP_3:HDR         1.832  1.835  1.835 20.00 20.00 1000.000  0.00
1:HYP_2:HBS        1:HYP_3:HDR         2.567  3.741  3.241 20.00 20.00 1000.000  0.00
1:LEU_6:HD1*       1:HYP_3:HDR         4.391  6.787  5.787 20.00 20.00 1000.000  0.00
1:LEU_6:HD2*       1:HYP_3:HDR         4.325  7.080  6.080 20.00 20.00 1000.000  0.00
1:ALA_19:HB*       1:SER_18:HBR        4.958  9.472  8.472 20.00 20.00 1000.000  0.00
1:TYR_13:HBS       1:HYP_14:HDS        2.289  2.372  2.372 20.00 20.00 1000.000  0.00
1:HIS_1:HB2        1:HYP_14:HDS        3.614  3.681  3.681 20.00 20.00 1000.000  0.00
1:HYP_3:HBS        1:HYP_3:HDS         2.727  2.837  2.837 20.00 20.00 1000.000  0.00
1:HYP_2:HBS        1:HYP_3:HDS         2.724  2.861  2.861 20.00 20.00 1000.000  0.00
1:LEU_6:HD1*       1:HYP_3:HDS         3.770  5.845  4.845 20.00 20.00 1000.000  0.00
1:LEU_6:HD2*       1:HYP_3:HDS         3.366  5.555  4.555 20.00 20.00 1000.000  0.00
1:CYS_5:HBR        1:GLY_8:HAR         3.240  3.243  3.243 20.00 20.00 1000.000  0.00
1:CYS_5:HBS        1:GLY_8:HAR         3.597  3.611  3.611 20.00 20.00 1000.000  0.00
1:CYS_16:HBR       1:CYS_16:HBS        1.799  1.806  1.806 20.00 20.00 1000.000  0.00
1:ALA_19:HB*       1:CYS_16:HBS        2.763  4.977  3.977 20.00 20.00 1000.000  0.00
1:TYR_13:HBS       1:HIS_1:HB1         2.947  3.015  3.015 20.00 20.00 1000.000  0.00
1:HIS_1:HB2        1:HIS_1:HB1         1.788  1.919  1.919 20.00 20.00 1000.000  0.00
1:TYR_13:HBR       1:HIS_1:HB1         3.421  4.300  4.300 20.00 20.00 1000.000  0.00
1:HYP_2:HDS        1:HYP_2:HDR         1.793  1.827  1.827 20.00 20.00 1000.000  0.00
1:HYP_2:HBS        1:HYP_2:HDR         3.067  3.246  3.246 20.00 20.00 1000.000  0.00
1:TYR_7:HBR        1:TYR_7:HBS         1.796  1.804  1.804 20.00 20.00 1000.000  0.00
1:LEU_6:HG         1:TYR_7:HBS         4.209  5.598  5.598 20.00 20.00 1000.000  0.00
1:LEU_6:HD1*       1:TYR_7:HBS         4.440  7.082  6.082 20.00 20.00 1000.000  0.00
1:LEU_6:HD2*       1:TYR_7:HBS         4.196  8.420  7.420 20.00 20.00 1000.000  0.00
1:ALA_19:HB*       1:CYS_22:HBR        2.526  4.843  3.843 20.00 20.00 1000.000  0.00
1:ALA_19:HB*       1:CYS_22:HBS        2.342  4.590  3.590 20.00 20.00 1000.000  0.00
1:TYR_13:HBR       1:CYS_16:HBR        3.274  3.328  3.328 20.00 20.00 1000.000  0.00
1:ARG_12:HB2       1:ARG_12:HD2        2.454  2.566  2.566 20.00 20.00 1000.000  0.00
1:LEU_6:HG         1:TYR_7:HBR         3.887  4.029  4.029 20.00 20.00 1000.000  0.00
1:LEU_6:HD1*       1:ARG_11:HD1        3.395  5.690  4.690 20.00 20.00 1000.000  0.00
1:LEU_6:HD1*       1:ARG_11:HD2        3.445  5.589  4.589 20.00 20.00 1000.000  0.00
1:LEU_6:HD2*       1:ARG_11:HD2        4.188  9.815  8.815 20.00 20.00 1000.000  0.00
1:CYS_5:HBS        1:CYS_5:HBR         1.731  1.744  1.744 20.00 20.00 1000.000  0.00
1:ALA_19:HB*       1:CYS_5:HBS         4.390  7.548  6.548 20.00 20.00 1000.000  0.00
1:HIS_1:HB2        1:TYR_13:HBS        2.496  2.599  2.599 20.00 20.00 1000.000  0.00
1:HYP_2:HDS        1:TYR_13:HBS        3.442  3.466  3.466 20.00 20.00 1000.000  0.00
1:TYR_13:HBR       1:TYR_13:HBS        1.772  1.803  1.803 20.00 20.00 1000.000  0.00
1:HYP_2:HDS        1:HIS_1:HB2         2.370  2.407  2.407 20.00 20.00 1000.000  0.00
1:TYR_13:HBR       1:HIS_1:HB2         3.072  3.126  3.126 20.00 20.00 1000.000  0.00
1:HYP_2:HBS        1:HIS_1:HB2         2.529  3.757  3.257 20.00 20.00 1000.000  0.00
1:HYP_3:HBS        1:HYP_3:HBR         1.823  1.855  1.855 20.00 20.00 1000.000  0.00
1:HYP_2:HBS        1:HYP_2:HBR         1.781  1.786  1.786 20.00 20.00 1000.000  0.00
1:HYP_2:HBS        1:HYP_2:HDS         2.681  2.693  2.693 20.00 20.00 1000.000  0.00
1:GLN_23:HBR       1:GLN_23:HBS        1.656  1.669  1.669 20.00 20.00 1000.000  0.00
1:LEU_6:HBR        1:HYP_3:HBS         3.445  3.545  3.545 20.00 20.00 1000.000  0.00
1:LEU_6:HG         1:HYP_3:HBS         4.380  4.669  4.669 20.00 20.00 1000.000  0.00
1:LEU_6:HD2*       1:HYP_3:HBS         3.161  5.189  4.189 20.00 20.00 1000.000  0.00
1:LEU_6:HG         1:LEU_6:HBS         2.399  2.488  2.488 20.00 20.00 1000.000  0.00
1:LEU_6:HD1*       1:LEU_6:HBS         1.845  4.010  3.010 20.00 20.00 1000.000  0.00
1:LEU_6:HD2*       1:LEU_6:HBS         2.229  5.028  4.028 20.00 20.00 1000.000  0.00
1:LEU_6:HG         1:LEU_6:HBR         2.541  2.570  2.570 20.00 20.00 1000.000  0.00
1:LEU_6:HD1*       1:LEU_6:HBR         2.051  4.218  3.218 20.00 20.00 1000.000  0.00
1:LEU_6:HD2*       1:LEU_6:HBR         1.835  4.002  3.002 20.00 20.00 1000.000  0.00
1:LEU_6:HD1*       1:LEU_6:HG          1.410  3.508  2.508 20.00 20.00 1000.000  0.00
1:LEU_6:HD2*       1:LEU_6:HG          1.863  4.006  3.006 20.00 20.00 1000.000  0.00
1:LEU_6:HD2*       1:LEU_6:HD1*        1.110  5.141  3.141 20.00 20.00 1000.000  0.00
!
#mixing_times
1.000000E-01 2.000000E-01 4.000000E-01 
!
#3J_dihedral
1:HYP_3:C          1:CYS_4:N          1:CYS_4:CA         1:CYS_4:C           1.00  1.00 30.00 30.00 1000.000  -90.0  -40.0
1:CYS_4:C          1:CYS_5:N          1:CYS_5:CA         1:CYS_5:C           1.00  1.00 30.00 30.00 1000.000 -160.0  -80.0
1:GLY_8:C          1:LYS_9:N          1:LYS_9:CA         1:LYS_9:C           1.00  1.00 30.00 30.00 1000.000 -160.0  -80.0
1:CYS_10:C         1:ARG_11:N         1:ARG_11:CA        1:ARG_11:C          1.00  1.00 30.00 30.00 1000.000 -160.0  -80.0
1:ARG_12:C         1:TYR_13:N         1:TYR_13:CA        1:TYR_13:C          1.00  1.00 30.00 30.00 1000.000  -90.0  -40.0
1:CYS_16:C         1:SER_17:N         1:SER_17:CA        1:SER_17:C          1.00  1.00 30.00 30.00 1000.000  -90.0  -40.0
1:SER_18:C         1:ALA_19:N         1:ALA_19:CA        1:ALA_19:C          1.00  1.00 30.00 30.00 1000.000  -90.0  -40.0
1:ALA_19:C         1:SER_20:N         1:SER_20:CA        1:SER_20:C          1.00  1.00 30.00 30.00 1000.000  -90.0  -40.0
1:CYS_21:C         1:CYS_22:N         1:CYS_22:CA        1:CYS_22:C          1.00  1.00 30.00 30.00 1000.000 -160.0  -80.0
1:HIS_1:N          1:HIS_1:CA         1:HIS_1:CB         1:HIS_1:CG          1.00  1.00 30.00 30.00 1000.000   45.0   75.0
1:CYS_4:N          1:CYS_4:CA         1:CYS_4:CB         1:CYS_4:SG          1.00  1.00 30.00 30.00 1000.000  165.0 -165.0
1:CYS_5:N          1:CYS_5:CA         1:CYS_5:CB         1:CYS_5:SG          1.00  1.00 30.00 30.00 1000.000  -75.0  -45.0
1:LEU_6:N          1:LEU_6:CA         1:LEU_6:CB         1:LEU_6:CG          1.00  1.00 30.00 30.00 1000.000  165.0 -165.0
1:TYR_7:N          1:TYR_7:CA         1:TYR_7:CB         1:TYR_7:CG          1.00  1.00 30.00 30.00 1000.000  -75.0  -45.0
1:CYS_10:N         1:CYS_10:CA        1:CYS_10:CB        1:CYS_10:SG         1.00  1.00 30.00 30.00 1000.000  165.0 -165.0
1:TYR_13:N         1:TYR_13:CA        1:TYR_13:CB        1:TYR_13:CG         1.00  1.00 30.00 30.00 1000.000  -75.0  -45.0
1:CYS_16:N         1:CYS_16:CA        1:CYS_16:CB        1:CYS_16:SG         1.00  1.00 30.00 30.00 1000.000  165.0 -165.0
1:SER_18:N         1:SER_18:CA        1:SER_18:CB        1:SER_18:OG         1.00  1.00 30.00 30.00 1000.000   45.0   75.0
1:SER_20:N         1:SER_20:CA        1:SER_20:CB        1:SER_20:OG         1.00  1.00 30.00 30.00 1000.000   45.0   75.0
1:CYS_21:N         1:CYS_21:CA        1:CYS_21:CB        1:CYS_21:SG         1.00  1.00 30.00 30.00 1000.000   45.0   75.0
1:CYS_22:N         1:CYS_22:CA        1:CYS_22:CB        1:CYS_22:SG         1.00  1.00 30.00 30.00 1000.000  -75.0  -45.0
1:GLN_23:N         1:GLN_23:CA        1:GLN_23:CB        1:GLN_23:CG         1.00  1.00 30.00 30.00 1000.000  -75.0  -45.0


  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    HIS   1          1H        HIS   1  -3.671  10.055  -1.316
    2   2H    HIS   1          2H        HIS   1  -2.853  10.452  -2.695
    3   3H    HIS   1          3H        HIS   1  -4.502  10.549  -2.656
    4    HA   HIS   1           HA       HIS   1  -3.825   8.594  -3.902
    5   1HB   HIS   1          2HB       HIS   1  -2.665   6.756  -2.904
    6   2HB   HIS   1          1HB       HIS   1  -1.687   8.227  -3.032
    7    HD1  HIS   1           HD1      HIS   1  -3.337   5.941  -0.309
    8    HD2  HIS   1           HD2      HIS   1  -0.185   8.748  -1.019
    9    HE1  HIS   1           HE1      HIS   1  -1.648   5.889   1.615
   10    HE2  HIS   1           HE2      HIS   1   0.286   7.557   1.299
   11    HA   HYP   2           HA       HYP   2  -7.555   6.316  -2.792
   12   1HB   HYP   2          1HB       HYP   2  -5.732   4.159  -3.797
   13   2HB   HYP   2          2HB       HYP   2  -7.404   4.353  -4.372
   14   1HD   HYP   2          1HD       HYP   2  -4.081   5.722  -4.093
   15   2HD   HYP   2          2HD       HYP   2  -4.295   7.093  -5.075
   16    HOD  HYP   2           HOD      HYP   2  -8.890   4.062   0.803
   17    HG   HYP   2           HG       HYP   2  -5.351   5.113  -5.944
   18    HA   HYP   3           HA       HYP   3  -6.353   3.634   0.890
   19   1HB   HYP   3          1HB       HYP   3  -7.315   1.091  -0.462
   20   2HB   HYP   3          2HB       HYP   3  -7.640   1.705   1.158
   21   1HD   HYP   3          1HD       HYP   3  -8.171   3.069  -2.602
   22   2HD   HYP   3          2HD       HYP   3  -8.982   4.439  -1.814
   23    HOD  HYP   3           HOD      HYP   3  -7.480   5.987  -6.273
   24    HG   HYP   3           HG       HYP   3  -9.490   1.872  -0.895
   25    H    CYS   4           H        CYS   4  -4.190   2.910   1.271
   26    HA   CYS   4           HA       CYS   4  -2.686   2.016  -1.167
   27   1HB   CYS   4          1HB       CYS   4  -1.554   3.613   0.438
   28   2HB   CYS   4          2HB       CYS   4  -1.450   2.279   1.597
   29    H    CYS   5           H        CYS   5  -4.184   0.448   1.706
   30    HA   CYS   5           HA       CYS   5  -2.904  -2.066   0.777
   31   1HB   CYS   5          1HB       CYS   5  -4.422  -1.807   3.447
   32   2HB   CYS   5          2HB       CYS   5  -3.304  -3.045   2.921
   33    H    LEU   6           H        LEU   6  -4.274  -2.703  -0.676
   34    HA   LEU   6           HA       LEU   6  -7.181  -2.262  -0.475
   35   1HB   LEU   6          1HB       LEU   6  -6.002  -0.957  -2.402
   36   2HB   LEU   6          2HB       LEU   6  -5.546  -2.468  -3.061
   37    HG   LEU   6           HG       LEU   6  -7.798  -3.083  -3.218
   38   1HD1  LEU   6          1HD2      LEU   6  -9.062  -1.770  -1.482
   39   2HD1  LEU   6          2HD2      LEU   6  -9.775  -1.412  -3.058
   40   3HD1  LEU   6          3HD2      LEU   6  -8.652  -0.245  -2.310
   41   1HD2  LEU   6          1HD1      LEU   6  -7.181  -0.492  -4.648
   42   2HD2  LEU   6          2HD1      LEU   6  -6.792  -2.174  -5.137
   43   3HD2  LEU   6          3HD1      LEU   6  -8.485  -1.636  -5.141
   44    H    TYR   7           H        TYR   7  -7.906  -4.122  -0.482
   45    HA   TYR   7           HA       TYR   7  -8.330  -6.414  -0.432
   46   1HB   TYR   7          1HB       TYR   7  -5.892  -6.857  -2.152
   47   2HB   TYR   7          2HB       TYR   7  -7.343  -7.860  -1.935
   48    HD1  TYR   7           HD1      TYR   7  -5.470  -6.265  -4.290
   49    HD2  TYR   7           HD2      TYR   7  -9.526  -5.958  -2.873
   50    HE1  TYR   7           HE1      TYR   7  -6.078  -5.081  -6.311
   51    HE2  TYR   7           HE2      TYR   7 -10.119  -4.739  -4.927
   52    HH   TYR   7           HH       TYR   7  -9.418  -3.938  -6.867
   53    H    GLY   8           H        GLY   8  -6.356  -5.064   1.093
   54   1HA   GLY   8          1HA       GLY   8  -5.212  -5.489   3.197
   55   2HA   GLY   8          2HA       GLY   8  -4.797  -7.118   2.641
   56    H    LYS   9           H        LYS   9  -3.978  -5.688  -0.030
   57    HA   LYS   9           HA       LYS   9  -1.155  -5.871   0.904
   58   1HB   LYS   9          1HB       LYS   9  -2.664  -6.611  -1.754
   59   2HB   LYS   9          2HB       LYS   9  -0.958  -6.920  -1.516
   60   1HG   LYS   9          1HG       LYS   9  -1.345  -8.652   0.138
   61   2HG   LYS   9          2HG       LYS   9  -2.980  -8.145   0.385
   62   1HD   LYS   9          1HD       LYS   9  -3.040 -10.202  -0.864
   63   2HD   LYS   9          2HD       LYS   9  -3.638  -8.946  -1.901
   64   1HE   LYS   9          2HE       LYS   9  -1.277  -8.815  -3.081
   65   2HE   LYS   9          1HE       LYS   9  -0.681 -10.061  -2.013
   66   1HZ   LYS   9          1HZ       LYS   9  -2.394 -11.572  -2.901
   67   2HZ   LYS   9          2HZ       LYS   9  -2.959 -10.391  -3.909
   68   3HZ   LYS   9          3HZ       LYS   9  -1.428 -10.980  -4.103
   69    H    CYS  10           H        CYS  10   0.245  -5.315  -0.202
   70    HA   CYS  10           HA       CYS  10   0.400  -2.438  -0.161
   71   1HB   CYS  10          1HB       CYS  10   1.734  -3.672   1.120
   72   2HB   CYS  10          2HB       CYS  10   2.368  -4.631  -0.160
   73    H    ARG  11           H        ARG  11  -0.493  -1.601  -2.006
   74    HA   ARG  11           HA       ARG  11   0.859  -1.922  -4.610
   75   1HB   ARG  11          2HB       ARG  11  -1.006  -0.233  -5.244
   76   2HB   ARG  11          1HB       ARG  11  -1.244  -1.962  -5.159
   77   1HG   ARG  11          1HG       ARG  11  -2.377  -1.550  -2.854
   78   2HG   ARG  11          2HG       ARG  11  -2.196   0.173  -3.171
   79   1HD   ARG  11          1HD       ARG  11  -4.336  -0.461  -3.597
   80   2HD   ARG  11          2HD       ARG  11  -3.579   0.194  -5.052
   81    HE   ARG  11           HE       ARG  11  -3.348  -2.671  -4.673
   82   1HH1  ARG  11          1HH2      ARG  11  -4.949  -0.151  -6.579
   83   2HH1  ARG  11          2HH2      ARG  11  -5.084  -1.259  -8.035
   84   1HH2  ARG  11          2HH1      ARG  11  -3.688  -3.947  -6.398
   85   2HH2  ARG  11          1HH1      ARG  11  -4.417  -3.264  -7.937
   86    H    ARG  12           H        ARG  12   1.880  -0.425  -5.564
   87    HA   ARG  12           HA       ARG  12   3.222   1.552  -4.181
   88   1HB   ARG  12          1HB       ARG  12   4.703   1.413  -6.134
   89   2HB   ARG  12          2HB       ARG  12   4.270  -0.174  -5.618
   90   1HG   ARG  12          1HG       ARG  12   3.061   1.253  -8.086
   91   2HG   ARG  12          2HG       ARG  12   4.489   0.250  -8.111
   92   1HD   ARG  12          2HD       ARG  12   3.061  -1.756  -7.234
   93   2HD   ARG  12          1HD       ARG  12   1.639  -0.712  -7.389
   94    HE   ARG  12           HE       ARG  12   3.018  -0.649  -9.936
   95   1HH1  ARG  12          2HH2      ARG  12   1.135  -2.923  -7.953
   96   2HH1  ARG  12          1HH2      ARG  12   0.587  -3.814  -9.461
   97   1HH2  ARG  12          1HH1      ARG  12   2.337  -1.747 -11.589
   98   2HH2  ARG  12          2HH1      ARG  12   1.223  -3.190 -11.380
   99    H    TYR  13           H        TYR  13   1.199   2.834  -3.990
  100    HA   TYR  13           HA       TYR  13   0.843   5.052  -6.014
  101   1HB   TYR  13          1HB       TYR  13  -0.491   4.711  -3.249
  102   2HB   TYR  13          2HB       TYR  13  -0.673   5.953  -4.369
  103    HD1  TYR  13           HD1      TYR  13  -2.328   3.348  -3.054
  104    HD2  TYR  13           HD2      TYR  13  -1.312   4.774  -6.989
  105    HE1  TYR  13           HE1      TYR  13  -4.273   2.204  -3.975
  106    HE2  TYR  13           HE2      TYR  13  -3.250   3.570  -7.908
  107    HH   TYR  13           HH       TYR  13  -5.451   1.728  -5.795
  108    HA   HYP  14           HA       HYP  14   3.917   7.453  -4.625
  109   1HB   HYP  14          1HB       HYP  14   3.127  10.144  -4.612
  110   2HB   HYP  14          2HB       HYP  14   3.437   9.205  -6.070
  111   1HD   HYP  14          1HD       HYP  14  -0.097   7.676  -5.286
  112   2HD   HYP  14          2HD       HYP  14   1.098   7.213  -6.438
  113    HOD  HYP  14           HOD      HYP  14   1.678   9.270  -7.460
  114    HG   HYP  14           HG       HYP  14   0.776   9.672  -4.803
  115    H    GLY  15           H        GLY  15   4.489   6.919  -2.671
  116   1HA   GLY  15          1HA       GLY  15   5.472   7.842  -0.519
  117   2HA   GLY  15          2HA       GLY  15   4.018   8.808  -0.271
  118    H    CYS  16           H        CYS  16   3.690   5.391  -1.235
  119    HA   CYS  16           HA       CYS  16   2.654   4.634   1.465
  120   1HB   CYS  16          1HB       CYS  16   1.103   4.432  -0.419
  121   2HB   CYS  16          2HB       CYS  16   2.235   3.551  -1.440
  122    H    SER  17           H        SER  17   5.533   4.429  -0.110
  123    HA   SER  17           HA       SER  17   6.703   1.940   0.984
  124   1HB   SER  17          2HB       SER  17   8.824   3.180   1.163
  125   2HB   SER  17          1HB       SER  17   8.063   3.471  -0.395
  126    HG   SER  17           HG       SER  17   7.241   5.436   0.468
  127    H    SER  18           H        SER  18   5.106   4.481   2.635
  128    HA   SER  18           HA       SER  18   5.720   3.218   5.256
  129   1HB   SER  18          1HB       SER  18   5.668   5.344   6.420
  130   2HB   SER  18          2HB       SER  18   6.730   5.548   5.010
  131    HG   SER  18           HG       SER  18   4.002   6.299   5.153
  132    H    ALA  19           H        ALA  19   3.594   2.765   3.189
  133    HA   ALA  19           HA       ALA  19   1.316   2.561   5.113
  134   1HB   ALA  19          1HB       ALA  19   0.344   0.877   3.624
  135   2HB   ALA  19          2HB       ALA  19   0.717   2.370   2.755
  136   3HB   ALA  19          3HB       ALA  19   1.775   0.927   2.572
  137    H    SER  20           H        SER  20   1.052   0.948   6.404
  138    HA   SER  20           HA       SER  20   3.032  -0.641   7.376
  139   1HB   SER  20          1HB       SER  20   1.396  -1.334   8.895
  140   2HB   SER  20          2HB       SER  20   1.362   0.355   8.616
  141    HG   SER  20           HG       SER  20  -0.424  -1.596   7.543
  142    H    CYS  21           H        CYS  21   0.277  -1.824   5.485
  143    HA   CYS  21           HA       CYS  21   1.025  -4.686   5.234
  144   1HB   CYS  21          2HB       CYS  21  -0.179  -4.575   3.005
  145   2HB   CYS  21          1HB       CYS  21  -1.106  -3.946   4.365
  146    H    CYS  22           H        CYS  22   2.646  -1.999   4.087
  147    HA   CYS  22           HA       CYS  22   4.369  -3.164   1.979
  148   1HB   CYS  22          1HB       CYS  22   3.827  -0.382   3.117
  149   2HB   CYS  22          2HB       CYS  22   5.327  -0.625   2.467
  150    H    GLN  23           H        GLN  23   4.602  -2.398   5.334
  151    HA   GLN  23           HA       GLN  23   7.378  -2.885   5.784
  152   1HB   GLN  23          1HB       GLN  23   5.023  -2.984   7.676
  153   2HB   GLN  23          2HB       GLN  23   6.594  -3.090   8.074
  154   1HG   GLN  23          2HG       GLN  23   5.110  -0.701   6.992
  155   2HG   GLN  23          1HG       GLN  23   5.990  -0.788   8.496
  156   1HE2  GLN  23          1HE2      GLN  23   6.160   1.243   6.061
  157   2HE2  GLN  23          2HE2      GLN  23   7.692   0.769   5.180
  158    H    ARG  24           H        ARG  24   4.620  -5.225   5.898
  159    HA   ARG  24           HA       ARG  24   4.527  -7.505   5.960
  160   1HB   ARG  24          2HB       ARG  24   5.420  -6.681   3.539
  161   2HB   ARG  24          1HB       ARG  24   6.950  -6.893   4.178
  162   1HG   ARG  24          2HG       ARG  24   6.593  -9.428   4.383
  163   2HG   ARG  24          1HG       ARG  24   4.946  -9.212   3.825
  164   1HD   ARG  24          2HD       ARG  24   6.373 -10.091   2.010
  165   2HD   ARG  24          1HD       ARG  24   5.751  -8.526   1.564
  166    HE   ARG  24           HE       ARG  24   7.974  -7.590   1.583
  167   1HH1  ARG  24          1HH2      ARG  24   8.088 -10.848   3.005
  168   2HH1  ARG  24          2HH2      ARG  24   9.921 -10.832   2.923
  169   1HH2  ARG  24          1HH1      ARG  24  10.054  -7.682   1.538
  170   2HH2  ARG  24          2HH1      ARG  24  10.956  -9.159   2.148
  171   1HN   NH2  25          1HN       NH2  25   7.542  -6.667   7.628
  172   2HN   NH2  25          2HN       NH2  25   7.501  -8.369   8.373
  Start of MODEL    2
    1   1H    HIS   1          1H        HIS   1  -3.523   9.986  -1.236
    2   2H    HIS   1          2H        HIS   1  -2.728  10.400  -2.624
    3   3H    HIS   1          3H        HIS   1  -4.374  10.519  -2.548
    4    HA   HIS   1           HA       HIS   1  -3.753   8.581  -3.847
    5   1HB   HIS   1          2HB       HIS   1  -2.609   6.699  -2.900
    6   2HB   HIS   1          1HB       HIS   1  -1.607   8.153  -3.044
    7    HD1  HIS   1           HD1      HIS   1  -3.243   5.911  -0.264
    8    HD2  HIS   1           HD2      HIS   1  -0.025   8.614  -1.081
    9    HE1  HIS   1           HE1      HIS   1  -1.504   5.822   1.617
   10    HE2  HIS   1           HE2      HIS   1   0.472   7.425   1.234
   11    HA   HYP   2           HA       HYP   2  -7.487   6.335  -2.701
   12   1HB   HYP   2          1HB       HYP   2  -5.735   4.176  -3.811
   13   2HB   HYP   2          2HB       HYP   2  -7.414   4.420  -4.343
   14   1HD   HYP   2          1HD       HYP   2  -4.057   5.709  -4.090
   15   2HD   HYP   2          2HD       HYP   2  -4.252   7.106  -5.037
   16    HOD  HYP   2           HOD      HYP   2 -10.203   3.844   0.095
   17    HG   HYP   2           HG       HYP   2  -5.374   5.175  -5.935
   18    HA   HYP   3           HA       HYP   3  -6.304   3.608   0.919
   19   1HB   HYP   3          1HB       HYP   3  -7.298   1.081  -0.436
   20   2HB   HYP   3          2HB       HYP   3  -7.614   1.695   1.189
   21   1HD   HYP   3          1HD       HYP   3  -8.143   3.082  -2.565
   22   2HD   HYP   3          2HD       HYP   3  -8.924   4.461  -1.761
   23    HOD  HYP   3           HOD      HYP   3  -7.489   6.104  -6.201
   24    HG   HYP   3           HG       HYP   3  -9.475   1.906  -0.847
   25    H    CYS   4           H        CYS   4  -4.156   2.860   1.309
   26    HA   CYS   4           HA       CYS   4  -2.667   1.907  -1.123
   27   1HB   CYS   4          1HB       CYS   4  -1.543   3.557   0.426
   28   2HB   CYS   4          2HB       CYS   4  -1.418   2.257   1.625
   29    H    CYS   5           H        CYS   5  -4.183   0.404   1.758
   30    HA   CYS   5           HA       CYS   5  -2.858  -2.124   0.931
   31   1HB   CYS   5          1HB       CYS   5  -4.488  -1.833   3.514
   32   2HB   CYS   5          2HB       CYS   5  -3.355  -3.077   3.032
   33    H    LEU   6           H        LEU   6  -4.179  -2.658  -0.649
   34    HA   LEU   6           HA       LEU   6  -7.081  -2.171  -0.547
   35   1HB   LEU   6          1HB       LEU   6  -5.819  -0.883  -2.432
   36   2HB   LEU   6          2HB       LEU   6  -5.393  -2.399  -3.095
   37    HG   LEU   6           HG       LEU   6  -7.663  -2.970  -3.293
   38   1HD1  LEU   6          1HD2      LEU   6  -9.616  -1.271  -3.119
   39   2HD1  LEU   6          2HD2      LEU   6  -8.922  -1.671  -1.548
   40   3HD1  LEU   6          3HD2      LEU   6  -8.478  -0.138  -2.341
   41   1HD2  LEU   6          1HD1      LEU   6  -7.036  -0.394  -4.724
   42   2HD2  LEU   6          2HD1      LEU   6  -6.701  -2.093  -5.215
   43   3HD2  LEU   6          3HD1      LEU   6  -8.375  -1.514  -5.178
   44    H    TYR   7           H        TYR   7  -7.862  -3.997  -0.562
   45    HA   TYR   7           HA       TYR   7  -8.372  -6.270  -0.512
   46   1HB   TYR   7          1HB       TYR   7  -5.969  -6.798  -2.264
   47   2HB   TYR   7          2HB       TYR   7  -7.442  -7.755  -2.010
   48    HD1  TYR   7           HD1      TYR   7  -5.593  -6.097  -4.393
   49    HD2  TYR   7           HD2      TYR   7  -9.630  -5.910  -2.902
   50    HE1  TYR   7           HE1      TYR   7  -6.269  -4.901  -6.392
   51    HE2  TYR   7           HE2      TYR   7 -10.293  -4.685  -4.931
   52    HH   TYR   7           HH       TYR   7  -9.645  -3.834  -6.868
   53    H    GLY   8           H        GLY   8  -6.378  -5.008   1.030
   54   1HA   GLY   8          1HA       GLY   8  -5.271  -5.506   3.138
   55   2HA   GLY   8          2HA       GLY   8  -4.875  -7.125   2.547
   56    H    LYS   9           H        LYS   9  -4.003  -5.645  -0.106
   57    HA   LYS   9           HA       LYS   9  -1.189  -5.976   0.898
   58   1HB   LYS   9          1HB       LYS   9  -2.559  -6.644  -1.832
   59   2HB   LYS   9          2HB       LYS   9  -0.899  -7.040  -1.433
   60   1HG   LYS   9          2HG       LYS   9  -1.611  -8.705   0.271
   61   2HG   LYS   9          1HG       LYS   9  -3.291  -8.221   0.097
   62   1HD   LYS   9          1HD       LYS   9  -3.237  -8.945  -2.342
   63   2HD   LYS   9          2HD       LYS   9  -1.577  -9.449  -2.155
   64   1HE   LYS   9          2HE       LYS   9  -2.311 -11.156  -0.288
   65   2HE   LYS   9          1HE       LYS   9  -3.970 -10.643  -0.473
   66   1HZ   LYS   9          1HZ       LYS   9  -3.511 -12.605  -1.780
   67   2HZ   LYS   9          2HZ       LYS   9  -2.315 -11.855  -2.637
   68   3HZ   LYS   9          3HZ       LYS   9  -3.884 -11.370  -2.812
   69    H    CYS  10           H        CYS  10   0.274  -5.321  -0.104
   70    HA   CYS  10           HA       CYS  10   0.339  -2.446  -0.045
   71   1HB   CYS  10          1HB       CYS  10   1.687  -3.675   1.240
   72   2HB   CYS  10          2HB       CYS  10   2.348  -4.608  -0.049
   73    H    ARG  11           H        ARG  11  -0.402  -1.414  -1.872
   74    HA   ARG  11           HA       ARG  11   0.793  -2.011  -4.510
   75   1HB   ARG  11          2HB       ARG  11  -1.003  -0.418  -5.162
   76   2HB   ARG  11          1HB       ARG  11  -1.293  -2.132  -4.928
   77   1HG   ARG  11          2HG       ARG  11  -2.732  -1.595  -2.827
   78   2HG   ARG  11          1HG       ARG  11  -2.181   0.086  -2.969
   79   1HD   ARG  11          2HD       ARG  11  -4.380  -0.124  -4.027
   80   2HD   ARG  11          1HD       ARG  11  -3.068   0.177  -5.177
   81    HE   ARG  11           HE       ARG  11  -3.483  -2.662  -5.009
   82   1HH1  ARG  11          2HH2      ARG  11  -4.711   0.205  -6.690
   83   2HH1  ARG  11          1HH2      ARG  11  -5.072  -0.800  -8.182
   84   1HH2  ARG  11          1HH1      ARG  11  -4.044  -3.741  -6.725
   85   2HH2  ARG  11          2HH1      ARG  11  -4.719  -2.881  -8.198
   86    H    ARG  12           H        ARG  12   1.870  -0.575  -5.482
   87    HA   ARG  12           HA       ARG  12   3.166   1.533  -4.066
   88   1HB   ARG  12          2HB       ARG  12   4.799   1.621  -6.032
   89   2HB   ARG  12          1HB       ARG  12   4.644   0.111  -5.174
   90   1HG   ARG  12          1HG       ARG  12   4.970  -0.388  -7.450
   91   2HG   ARG  12          2HG       ARG  12   3.364  -0.922  -7.023
   92   1HD   ARG  12          1HD       ARG  12   2.351   1.070  -8.172
   93   2HD   ARG  12          2HD       ARG  12   3.931   1.768  -8.503
   94    HE   ARG  12           HE       ARG  12   2.618  -0.585  -9.899
   95   1HH1  ARG  12          1HH2      ARG  12   5.627   1.285  -9.567
   96   2HH1  ARG  12          2HH2      ARG  12   6.223   0.632 -11.175
   97   1HH2  ARG  12          2HH1      ARG  12   3.397  -1.259 -11.711
   98   2HH2  ARG  12          1HH1      ARG  12   5.044  -0.710 -12.304
   99    H    TYR  13           H        TYR  13   1.188   2.726  -4.006
  100    HA   TYR  13           HA       TYR  13   0.823   4.913  -6.060
  101   1HB   TYR  13          1HB       TYR  13  -0.473   4.633  -3.271
  102   2HB   TYR  13          2HB       TYR  13  -0.655   5.863  -4.405
  103    HD1  TYR  13           HD1      TYR  13  -2.311   3.275  -3.031
  104    HD2  TYR  13           HD2      TYR  13  -1.370   4.687  -6.991
  105    HE1  TYR  13           HE1      TYR  13  -4.318   2.199  -3.898
  106    HE2  TYR  13           HE2      TYR  13  -3.371   3.548  -7.854
  107    HH   TYR  13           HH       TYR  13  -5.207   2.408  -7.343
  108    HA   HYP  14           HA       HYP  14   3.938   7.309  -4.701
  109   1HB   HYP  14          1HB       HYP  14   3.179  10.005  -4.767
  110   2HB   HYP  14          2HB       HYP  14   3.479   9.021  -6.198
  111   1HD   HYP  14          1HD       HYP  14  -0.076   7.557  -5.383
  112   2HD   HYP  14          2HD       HYP  14   1.115   7.055  -6.524
  113    HOD  HYP  14           HOD      HYP  14   0.248   9.513  -7.149
  114    HG   HYP  14           HG       HYP  14   0.822   9.555  -4.948
  115    H    GLY  15           H        GLY  15   4.489   6.824  -2.727
  116   1HA   GLY  15          1HA       GLY  15   5.448   7.806  -0.587
  117   2HA   GLY  15          2HA       GLY  15   3.987   8.769  -0.379
  118    H    CYS  16           H        CYS  16   3.713   5.317  -1.262
  119    HA   CYS  16           HA       CYS  16   2.638   4.626   1.440
  120   1HB   CYS  16          1HB       CYS  16   1.110   4.367  -0.447
  121   2HB   CYS  16          2HB       CYS  16   2.250   3.475  -1.447
  122    H    SER  17           H        SER  17   5.538   4.408  -0.081
  123    HA   SER  17           HA       SER  17   6.710   1.948   1.074
  124   1HB   SER  17          2HB       SER  17   8.821   3.204   1.255
  125   2HB   SER  17          1HB       SER  17   8.077   3.462  -0.317
  126    HG   SER  17           HG       SER  17   7.913   5.200   1.928
  127    H    SER  18           H        SER  18   5.070   4.503   2.660
  128    HA   SER  18           HA       SER  18   5.674   3.292   5.309
  129   1HB   SER  18          1HB       SER  18   5.594   5.439   6.434
  130   2HB   SER  18          2HB       SER  18   6.664   5.626   5.028
  131    HG   SER  18           HG       SER  18   5.192   7.330   5.240
  132    H    ALA  19           H        ALA  19   3.553   2.803   3.229
  133    HA   ALA  19           HA       ALA  19   1.258   2.612   5.133
  134   1HB   ALA  19          1HB       ALA  19   0.317   0.898   3.663
  135   2HB   ALA  19          2HB       ALA  19   1.765   0.930   2.634
  136   3HB   ALA  19          3HB       ALA  19   0.703   2.374   2.767
  137    H    SER  20           H        SER  20   0.974   1.019   6.444
  138    HA   SER  20           HA       SER  20   2.950  -0.539   7.478
  139   1HB   SER  20          1HB       SER  20   1.296  -1.210   8.986
  140   2HB   SER  20          2HB       SER  20   1.256   0.472   8.673
  141    HG   SER  20           HG       SER  20  -0.839  -0.463   8.774
  142    H    CYS  21           H        CYS  21   0.217  -1.776   5.577
  143    HA   CYS  21           HA       CYS  21   0.995  -4.639   5.387
  144   1HB   CYS  21          2HB       CYS  21  -0.198  -4.570   3.137
  145   2HB   CYS  21          1HB       CYS  21  -1.140  -3.956   4.493
  146    H    CYS  22           H        CYS  22   2.581  -1.946   4.179
  147    HA   CYS  22           HA       CYS  22   4.343  -3.137   2.120
  148   1HB   CYS  22          1HB       CYS  22   3.790  -0.346   3.235
  149   2HB   CYS  22          2HB       CYS  22   5.287  -0.598   2.584
  150    H    GLN  23           H        GLN  23   4.508  -2.367   5.464
  151    HA   GLN  23           HA       GLN  23   7.319  -2.850   5.970
  152   1HB   GLN  23          1HB       GLN  23   4.941  -2.874   7.838
  153   2HB   GLN  23          2HB       GLN  23   6.510  -2.976   8.244
  154   1HG   GLN  23          1HG       GLN  23   5.036  -0.604   7.120
  155   2HG   GLN  23          2HG       GLN  23   5.918  -0.667   8.622
  156   1HE2  GLN  23          1HE2      GLN  23   6.092   1.308   6.144
  157   2HE2  GLN  23          2HE2      GLN  23   7.612   0.799   5.259
  158    H    ARG  24           H        ARG  24   4.557  -5.108   6.083
  159    HA   ARG  24           HA       ARG  24   5.876  -7.535   6.615
  160   1HB   ARG  24          2HB       ARG  24   3.204  -7.158   5.679
  161   2HB   ARG  24          1HB       ARG  24   3.997  -7.337   4.185
  162   1HG   ARG  24          1HG       ARG  24   2.966  -9.412   4.862
  163   2HG   ARG  24          2HG       ARG  24   4.686  -9.676   4.769
  164   1HD   ARG  24          2HD       ARG  24   3.860 -10.835   6.740
  165   2HD   ARG  24          1HD       ARG  24   4.875  -9.524   7.284
  166    HE   ARG  24           HE       ARG  24   2.984  -8.408   8.288
  167   1HH1  ARG  24          1HH2      ARG  24   1.817 -11.160   6.361
  168   2HH1  ARG  24          2HH2      ARG  24   0.158 -11.009   7.130
  169   1HH2  ARG  24          2HH1      ARG  24   1.065  -8.330   9.094
  170   2HH2  ARG  24          1HH1      ARG  24  -0.236  -9.514   8.572
  171   1HN   NH2  25          1HN       NH2  25   7.081  -5.760   3.681
  172   2HN   NH2  25          2HN       NH2  25   7.745  -7.348   3.030
  Start of MODEL    3
    1   1H    HIS   1          1H        HIS   1  -2.750  10.404  -2.681
    2   2H    HIS   1          2H        HIS   1  -4.399  10.494  -2.623
    3   3H    HIS   1          3H        HIS   1  -3.553   9.981  -1.300
    4    HA   HIS   1           HA       HIS   1  -3.729   8.562  -3.908
    5   1HB   HIS   1          2HB       HIS   1  -2.565   6.704  -2.942
    6   2HB   HIS   1          1HB       HIS   1  -1.586   8.176  -3.075
    7    HD1  HIS   1           HD1      HIS   1  -3.216   5.910  -0.310
    8    HD2  HIS   1           HD2      HIS   1  -0.042   8.674  -1.094
    9    HE1  HIS   1           HE1      HIS   1  -1.501   5.864   1.595
   10    HE2  HIS   1           HE2      HIS   1   0.448   7.503   1.232
   11    HA   HYP   2           HA       HYP   2  -7.438   6.277  -2.803
   12   1HB   HYP   2          1HB       HYP   2  -5.650   4.126  -3.875
   13   2HB   HYP   2          2HB       HYP   2  -7.324   4.349  -4.431
   14   1HD   HYP   2          1HD       HYP   2  -3.983   5.682  -4.143
   15   2HD   HYP   2          2HD       HYP   2  -4.189   7.073  -5.097
   16    HOD  HYP   2           HOD      HYP   2  -9.735   2.817   1.102
   17    HG   HYP   2           HG       HYP   2  -5.272   5.122  -6.001
   18    HA   HYP   3           HA       HYP   3  -6.297   3.593   0.851
   19   1HB   HYP   3          1HB       HYP   3  -7.306   1.055  -0.468
   20   2HB   HYP   3          2HB       HYP   3  -7.633   1.703   1.140
   21   1HD   HYP   3          1HD       HYP   3  -8.094   3.031  -2.650
   22   2HD   HYP   3          2HD       HYP   3  -8.881   4.421  -1.876
   23    HOD  HYP   3           HOD      HYP   3  -7.126   7.097  -5.145
   24    HG   HYP   3           HG       HYP   3  -9.454   1.879  -0.938
   25    H    CYS   4           H        CYS   4  -4.160   2.848   1.272
   26    HA   CYS   4           HA       CYS   4  -2.661   1.818  -1.138
   27   1HB   CYS   4          1HB       CYS   4  -1.588   3.591   0.360
   28   2HB   CYS   4          2HB       CYS   4  -1.398   2.319   1.573
   29    H    CYS   5           H        CYS   5  -4.204   0.414   1.747
   30    HA   CYS   5           HA       CYS   5  -2.948  -2.139   0.897
   31   1HB   CYS   5          1HB       CYS   5  -4.523  -1.839   3.515
   32   2HB   CYS   5          2HB       CYS   5  -3.393  -3.084   3.024
   33    H    LEU   6           H        LEU   6  -4.278  -2.742  -0.608
   34    HA   LEU   6           HA       LEU   6  -7.186  -2.284  -0.472
   35   1HB   LEU   6          1HB       LEU   6  -5.955  -1.000  -2.378
   36   2HB   LEU   6          2HB       LEU   6  -5.499  -2.517  -3.027
   37    HG   LEU   6           HG       LEU   6  -7.763  -3.109  -3.218
   38   1HD1  LEU   6          1HD2      LEU   6  -9.715  -1.407  -3.109
   39   2HD1  LEU   6          2HD2      LEU   6  -9.034  -1.756  -1.518
   40   3HD1  LEU   6          3HD2      LEU   6  -8.587  -0.249  -2.356
   41   1HD2  LEU   6          1HD1      LEU   6  -6.701  -2.226  -5.130
   42   2HD2  LEU   6          2HD1      LEU   6  -7.107  -0.539  -4.670
   43   3HD2  LEU   6          3HD1      LEU   6  -8.396  -1.696  -5.169
   44    H    TYR   7           H        TYR   7  -7.928  -4.135  -0.472
   45    HA   TYR   7           HA       TYR   7  -8.374  -6.423  -0.404
   46   1HB   TYR   7          1HB       TYR   7  -5.957  -6.899  -2.149
   47   2HB   TYR   7          2HB       TYR   7  -7.414  -7.886  -1.906
   48    HD1  TYR   7           HD1      TYR   7  -9.628  -6.085  -2.833
   49    HD2  TYR   7           HD2      TYR   7  -5.568  -6.209  -4.268
   50    HE1  TYR   7           HE1      TYR   7 -10.281  -4.872  -4.873
   51    HE2  TYR   7           HE2      TYR   7  -6.232  -5.023  -6.274
   52    HH   TYR   7           HH       TYR   7  -7.907  -4.075  -7.399
   53    H    GLY   8           H        GLY   8  -6.395  -5.103   1.116
   54   1HA   GLY   8          1HA       GLY   8  -5.240  -5.546   3.210
   55   2HA   GLY   8          2HA       GLY   8  -4.827  -7.170   2.642
   56    H    LYS   9           H        LYS   9  -4.018  -5.722  -0.027
   57    HA   LYS   9           HA       LYS   9  -1.177  -5.988   0.899
   58   1HB   LYS   9          1HB       LYS   9  -2.620  -6.643  -1.799
   59   2HB   LYS   9          2HB       LYS   9  -0.940  -7.007  -1.461
   60   1HG   LYS   9          2HG       LYS   9  -1.556  -8.726   0.235
   61   2HG   LYS   9          1HG       LYS   9  -3.240  -8.257   0.146
   62   1HD   LYS   9          2HD       LYS   9  -3.065 -10.257  -1.096
   63   2HD   LYS   9          1HD       LYS   9  -3.383  -8.991  -2.241
   64   1HE   LYS   9          2HE       LYS   9  -0.817  -8.935  -2.872
   65   2HE   LYS   9          1HE       LYS   9  -0.504 -10.183  -1.691
   66   1HZ   LYS   9          1HZ       LYS   9  -0.792 -11.107  -3.890
   67   2HZ   LYS   9          2HZ       LYS   9  -2.313 -10.480  -4.043
   68   3HZ   LYS   9          3HZ       LYS   9  -2.016 -11.663  -2.929
   69    H    CYS  10           H        CYS  10   0.247  -5.329  -0.150
   70    HA   CYS  10           HA       CYS  10   0.344  -2.500   0.048
   71   1HB   CYS  10          1HB       CYS  10   1.736  -3.770   1.201
   72   2HB   CYS  10          2HB       CYS  10   2.346  -4.648  -0.133
   73    H    ARG  11           H        ARG  11  -0.523  -1.449  -1.685
   74    HA   ARG  11           HA       ARG  11   0.282  -1.728  -4.388
   75   1HB   ARG  11          1HB       ARG  11  -1.244   0.651  -3.118
   76   2HB   ARG  11          2HB       ARG  11  -1.216  -0.002  -4.749
   77   1HG   ARG  11          1HG       ARG  11  -2.218  -2.205  -3.360
   78   2HG   ARG  11          2HG       ARG  11  -2.914  -0.898  -2.437
   79   1HD   ARG  11          1HD       ARG  11  -4.418  -0.552  -3.751
   80   2HD   ARG  11          2HD       ARG  11  -3.365   0.118  -4.962
   81    HE   ARG  11           HE       ARG  11  -3.453  -2.814  -4.819
   82   1HH1  ARG  11          2HH1      ARG  11  -4.629   0.013  -6.621
   83   2HH1  ARG  11          1HH1      ARG  11  -4.952  -0.996  -8.119
   84   1HH2  ARG  11          1HH2      ARG  11  -3.925  -3.928  -6.640
   85   2HH2  ARG  11          2HH2      ARG  11  -4.580  -3.076  -8.127
   86    H    ARG  12           H        ARG  12   1.499  -0.490  -5.504
   87    HA   ARG  12           HA       ARG  12   3.318   1.476  -4.396
   88   1HB   ARG  12          1HB       ARG  12   3.351   0.583  -7.217
   89   2HB   ARG  12          2HB       ARG  12   4.607   1.531  -6.496
   90   1HG   ARG  12          2HG       ARG  12   5.115  -0.304  -4.859
   91   2HG   ARG  12          1HG       ARG  12   3.889  -1.323  -5.565
   92   1HD   ARG  12          2HD       ARG  12   6.313  -0.201  -7.217
   93   2HD   ARG  12          1HD       ARG  12   6.379  -1.759  -6.444
   94    HE   ARG  12           HE       ARG  12   4.599  -2.659  -7.907
   95   1HH1  ARG  12          1HH2      ARG  12   5.759   0.552  -8.915
   96   2HH1  ARG  12          2HH2      ARG  12   5.113   0.262 -10.607
   97   1HH2  ARG  12          1HH1      ARG  12   3.914  -2.875  -9.858
   98   2HH2  ARG  12          2HH1      ARG  12   4.140  -1.545 -11.102
   99    H    TYR  13           H        TYR  13   1.372   2.840  -3.991
  100    HA   TYR  13           HA       TYR  13   0.904   4.982  -6.087
  101   1HB   TYR  13          1HB       TYR  13  -0.379   4.686  -3.295
  102   2HB   TYR  13          2HB       TYR  13  -0.570   5.916  -4.423
  103    HD1  TYR  13           HD1      TYR  13  -2.180   3.281  -3.048
  104    HD2  TYR  13           HD2      TYR  13  -1.311   4.749  -7.004
  105    HE1  TYR  13           HE1      TYR  13  -4.154   2.138  -3.912
  106    HE2  TYR  13           HE2      TYR  13  -3.281   3.552  -7.863
  107    HH   TYR  13           HH       TYR  13  -5.414   1.710  -5.683
  108    HA   HYP  14           HA       HYP  14   4.033   7.417  -4.659
  109   1HB   HYP  14          1HB       HYP  14   3.230  10.090  -4.697
  110   2HB   HYP  14          2HB       HYP  14   3.554   9.133  -6.141
  111   1HD   HYP  14          1HD       HYP  14   0.012   7.616  -5.379
  112   2HD   HYP  14          2HD       HYP  14   1.212   7.148  -6.523
  113    HOD  HYP  14           HOD      HYP  14   1.541  10.616  -6.869
  114    HG   HYP  14           HG       HYP  14   0.881   9.617  -4.907
  115    H    GLY  15           H        GLY  15   4.586   6.928  -2.675
  116   1HA   GLY  15          1HA       GLY  15   5.470   7.891  -0.507
  117   2HA   GLY  15          2HA       GLY  15   4.001   8.849  -0.331
  118    H    CYS  16           H        CYS  16   3.773   5.401  -1.226
  119    HA   CYS  16           HA       CYS  16   2.675   4.684   1.468
  120   1HB   CYS  16          1HB       CYS  16   1.151   4.466  -0.436
  121   2HB   CYS  16          2HB       CYS  16   2.303   3.575  -1.428
  122    H    SER  17           H        SER  17   5.581   4.474  -0.039
  123    HA   SER  17           HA       SER  17   6.719   1.963   1.061
  124   1HB   SER  17          1HB       SER  17   7.965   4.784   0.955
  125   2HB   SER  17          2HB       SER  17   8.833   3.315   1.410
  126    HG   SER  17           HG       SER  17   9.070   3.813  -0.768
  127    H    SER  18           H        SER  18   5.097   4.505   2.690
  128    HA   SER  18           HA       SER  18   5.668   3.238   5.318
  129   1HB   SER  18          1HB       SER  18   5.615   5.360   6.487
  130   2HB   SER  18          2HB       SER  18   6.696   5.561   5.091
  131    HG   SER  18           HG       SER  18   3.972   6.331   5.202
  132    H    ALA  19           H        ALA  19   3.562   2.808   3.217
  133    HA   ALA  19           HA       ALA  19   1.259   2.611   5.112
  134   1HB   ALA  19          1HB       ALA  19   1.742   0.966   2.585
  135   2HB   ALA  19          2HB       ALA  19   0.697   2.420   2.746
  136   3HB   ALA  19          3HB       ALA  19   0.296   0.936   3.617
  137    H    SER  20           H        SER  20   0.959   1.006   6.395
  138    HA   SER  20           HA       SER  20   2.929  -0.557   7.432
  139   1HB   SER  20          1HB       SER  20   1.269  -1.221   8.936
  140   2HB   SER  20          2HB       SER  20   1.236   0.461   8.623
  141    HG   SER  20           HG       SER  20  -0.584   0.048   7.231
  142    H    CYS  21           H        CYS  21   0.200  -1.784   5.525
  143    HA   CYS  21           HA       CYS  21   0.968  -4.649   5.338
  144   1HB   CYS  21          2HB       CYS  21  -0.207  -4.568   3.073
  145   2HB   CYS  21          1HB       CYS  21  -1.156  -3.977   4.434
  146    H    CYS  22           H        CYS  22   2.556  -1.960   4.117
  147    HA   CYS  22           HA       CYS  22   4.337  -3.158   2.081
  148   1HB   CYS  22          1HB       CYS  22   3.777  -0.365   3.189
  149   2HB   CYS  22          2HB       CYS  22   5.275  -0.615   2.547
  150    H    GLN  23           H        GLN  23   4.479  -2.397   5.421
  151    HA   GLN  23           HA       GLN  23   7.289  -2.888   5.945
  152   1HB   GLN  23          1HB       GLN  23   4.903  -2.907   7.801
  153   2HB   GLN  23          2HB       GLN  23   6.469  -3.020   8.212
  154   1HG   GLN  23          2HG       GLN  23   5.014  -0.635   7.092
  155   2HG   GLN  23          1HG       GLN  23   5.890  -0.710   8.598
  156   1HE2  GLN  23          1HE2      GLN  23   6.084   1.266   6.116
  157   2HE2  GLN  23          2HE2      GLN  23   7.604   0.747   5.236
  158    H    ARG  24           H        ARG  24   4.514  -5.136   6.038
  159    HA   ARG  24           HA       ARG  24   5.837  -7.565   6.560
  160   1HB   ARG  24          2HB       ARG  24   3.160  -7.192   5.644
  161   2HB   ARG  24          1HB       ARG  24   3.942  -7.363   4.143
  162   1HG   ARG  24          1HG       ARG  24   2.919  -9.446   4.821
  163   2HG   ARG  24          2HG       ARG  24   4.639  -9.700   4.705
  164   1HD   ARG  24          1HD       ARG  24   3.844 -10.873   6.665
  165   2HD   ARG  24          2HD       ARG  24   4.855  -9.545   7.229
  166    HE   ARG  24           HE       ARG  24   2.027  -8.688   7.179
  167   1HH1  ARG  24          2HH1      ARG  24   4.237 -10.733   9.071
  168   2HH1  ARG  24          1HH1      ARG  24   3.193 -10.505  10.563
  169   1HH2  ARG  24          1HH2      ARG  24   0.916  -8.497   8.936
  170   2HH2  ARG  24          2HH2      ARG  24   1.440  -9.323  10.489
  171   1HN   NH2  25          1HN       NH2  25   7.020  -5.781   3.621
  172   2HN   NH2  25          2HN       NH2  25   7.686  -7.367   2.966
  Start of MODEL    4
    1   1H    HIS   1          1H        HIS   1  -3.762   9.830  -1.876
    2   2H    HIS   1          2H        HIS   1  -4.555  10.052  -3.308
    3   3H    HIS   1          3H        HIS   1  -2.910   9.894  -3.291
    4    HA   HIS   1           HA       HIS   1  -3.934   7.852  -4.092
    5   1HB   HIS   1          2HB       HIS   1  -2.812   6.247  -2.741
    6   2HB   HIS   1          1HB       HIS   1  -1.810   7.678  -3.062
    7    HD1  HIS   1           HD1      HIS   1  -3.245   5.550  -0.248
    8    HD2  HIS   1           HD2      HIS   1  -0.550   8.706  -1.121
    9    HE1  HIS   1           HE1      HIS   1  -1.517   5.761   1.585
   10    HE2  HIS   1           HE2      HIS   1   0.127   7.687   1.210
   11    HA   HYP   2           HA       HYP   2  -7.733   5.952  -2.518
   12   1HB   HYP   2          1HB       HYP   2  -5.907   3.603  -3.002
   13   2HB   HYP   2          2HB       HYP   2  -7.582   3.659  -3.598
   14   1HD   HYP   2          1HD       HYP   2  -4.272   5.078  -3.717
   15   2HD   HYP   2          2HD       HYP   2  -4.572   6.203  -4.987
   16    HOD  HYP   2           HOD      HYP   2 -10.131   3.880   1.190
   17    HG   HYP   2           HG       HYP   2  -5.526   4.000  -5.301
   18    HA   HYP   3           HA       HYP   3  -6.199   3.740   1.525
   19   1HB   HYP   3          1HB       HYP   3  -7.263   1.146   0.336
   20   2HB   HYP   3          2HB       HYP   3  -7.381   1.749   1.987
   21   1HD   HYP   3          1HD       HYP   3  -8.431   2.956  -1.686
   22   2HD   HYP   3          2HD       HYP   3  -9.111   4.397  -0.909
   23    HOD  HYP   3           HOD      HYP   3  -7.448   6.082  -5.024
   24    HG   HYP   3           HG       HYP   3  -9.523   1.898   0.261
   25    H    CYS   4           H        CYS   4  -3.991   2.946   1.725
   26    HA   CYS   4           HA       CYS   4  -2.755   2.152  -0.877
   27   1HB   CYS   4          1HB       CYS   4  -1.399   3.613   0.644
   28   2HB   CYS   4          2HB       CYS   4  -1.237   2.228   1.741
   29    H    CYS   5           H        CYS   5  -3.906   0.444   2.096
   30    HA   CYS   5           HA       CYS   5  -2.758  -2.024   0.916
   31   1HB   CYS   5          1HB       CYS   5  -4.325  -1.962   3.531
   32   2HB   CYS   5          2HB       CYS   5  -3.225  -3.171   2.904
   33    H    LEU   6           H        LEU   6  -4.128  -2.324  -0.742
   34    HA   LEU   6           HA       LEU   6  -7.040  -1.776  -0.425
   35   1HB   LEU   6          1HB       LEU   6  -5.823  -0.282  -2.161
   36   2HB   LEU   6          2HB       LEU   6  -5.471  -1.712  -3.011
   37    HG   LEU   6           HG       LEU   6  -7.728  -2.221  -3.241
   38   1HD1  LEU   6          1HD2      LEU   6  -9.586  -0.478  -2.924
   39   2HD1  LEU   6          2HD2      LEU   6  -8.887  -1.020  -1.389
   40   3HD1  LEU   6          3HD2      LEU   6  -8.396   0.552  -2.070
   41   1HD2  LEU   6          1HD1      LEU   6  -6.564  -1.200  -5.043
   42   2HD2  LEU   6          2HD1      LEU   6  -6.965   0.443  -4.446
   43   3HD2  LEU   6          3HD1      LEU   6  -8.255  -0.651  -5.067
   44    H    TYR   7           H        TYR   7  -7.899  -3.560  -0.614
   45    HA   TYR   7           HA       TYR   7  -8.468  -5.821  -0.762
   46   1HB   TYR   7          1HB       TYR   7  -6.234  -6.169  -2.773
   47   2HB   TYR   7          2HB       TYR   7  -7.678  -7.152  -2.484
   48    HD1  TYR   7           HD1      TYR   7  -6.220  -5.763  -5.053
   49    HD2  TYR   7           HD2      TYR   7  -9.717  -4.690  -2.784
   50    HE1  TYR   7           HE1      TYR   7  -6.961  -4.332  -6.868
   51    HE2  TYR   7           HE2      TYR   7 -10.450  -3.257  -4.632
   52    HH   TYR   7           HH       TYR   7  -8.526  -2.935  -7.604
   53    H    GLY   8           H        GLY   8  -6.318  -4.794   0.736
   54   1HA   GLY   8          1HA       GLY   8  -5.200  -5.565   2.739
   55   2HA   GLY   8          2HA       GLY   8  -4.855  -7.116   1.964
   56    H    LYS   9           H        LYS   9  -3.902  -5.336  -0.537
   57    HA   LYS   9           HA       LYS   9  -1.139  -5.904   0.561
   58   1HB   LYS   9          1HB       LYS   9  -2.327  -6.181  -2.296
   59   2HB   LYS   9          2HB       LYS   9  -0.728  -6.710  -1.825
   60   1HG   LYS   9          2HG       LYS   9  -1.654  -8.521  -0.394
   61   2HG   LYS   9          1HG       LYS   9  -3.289  -7.925  -0.636
   62   1HD   LYS   9          2HD       LYS   9  -3.064  -8.357  -3.136
   63   2HD   LYS   9          1HD       LYS   9  -1.452  -8.976  -2.882
   64   1HE   LYS   9          2HE       LYS   9  -2.425 -10.845  -1.302
   65   2HE   LYS   9          1HE       LYS   9  -4.035 -10.217  -1.551
   66   1HZ   LYS   9          1HZ       LYS   9  -3.788 -10.666  -3.948
   67   2HZ   LYS   9          2HZ       LYS   9  -3.564 -12.034  -3.049
   68   3HZ   LYS   9          3HZ       LYS   9  -2.265 -11.260  -3.713
   69    H    CYS  10           H        CYS  10   0.381  -5.257  -0.345
   70    HA   CYS  10           HA       CYS  10   0.769  -2.451   0.033
   71   1HB   CYS  10          1HB       CYS  10   1.946  -3.909   1.179
   72   2HB   CYS  10          2HB       CYS  10   2.535  -4.804  -0.150
   73    H    ARG  11           H        ARG  11  -0.194  -1.645  -1.902
   74    HA   ARG  11           HA       ARG  11   0.811  -1.853  -4.467
   75   1HB   ARG  11          1HB       ARG  11  -1.222  -0.098  -3.024
   76   2HB   ARG  11          2HB       ARG  11  -0.998  -0.155  -4.772
   77   1HG   ARG  11          2HG       ARG  11  -1.312  -2.556  -4.897
   78   2HG   ARG  11          1HG       ARG  11  -1.167  -2.854  -3.247
   79   1HD   ARG  11          1HD       ARG  11  -3.268  -2.592  -2.645
   80   2HD   ARG  11          2HD       ARG  11  -3.380  -0.999  -3.292
   81    HE   ARG  11           HE       ARG  11  -3.740  -1.931  -5.413
   82   1HH1  ARG  11          1HH1      ARG  11  -3.335  -4.685  -3.300
   83   2HH1  ARG  11          2HH1      ARG  11  -3.607  -5.840  -4.700
   84   1HH2  ARG  11          2HH2      ARG  11  -4.291  -3.316  -6.935
   85   2HH2  ARG  11          1HH2      ARG  11  -4.111  -5.115  -6.620
   86    H    ARG  12           H        ARG  12   1.735  -0.508  -5.689
   87    HA   ARG  12           HA       ARG  12   3.448   1.618  -4.677
   88   1HB   ARG  12          2HB       ARG  12   4.661   1.621  -6.860
   89   2HB   ARG  12          1HB       ARG  12   4.467   0.037  -6.141
   90   1HG   ARG  12          2HG       ARG  12   2.567  -0.425  -7.831
   91   2HG   ARG  12          1HG       ARG  12   2.741   1.202  -8.449
   92   1HD   ARG  12          2HD       ARG  12   5.125   0.660  -9.246
   93   2HD   ARG  12          1HD       ARG  12   4.890  -1.032  -8.750
   94    HE   ARG  12           HE       ARG  12   2.571  -0.555 -10.222
   95   1HH1  ARG  12          1HH2      ARG  12   6.050  -0.343 -10.952
   96   2HH1  ARG  12          2HH2      ARG  12   5.739  -0.773 -12.708
   97   1HH2  ARG  12          2HH1      ARG  12   2.331  -1.019 -12.277
   98   2HH2  ARG  12          1HH1      ARG  12   3.773  -1.130 -13.406
   99    H    TYR  13           H        TYR  13   1.397   2.694  -4.153
  100    HA   TYR  13           HA       TYR  13   0.581   4.835  -6.116
  101   1HB   TYR  13          1HB       TYR  13  -0.524   4.356  -3.279
  102   2HB   TYR  13          2HB       TYR  13  -1.000   5.432  -4.482
  103    HD1  TYR  13           HD1      TYR  13  -2.443   3.099  -2.769
  104    HD2  TYR  13           HD2      TYR  13  -1.183   3.293  -6.886
  105    HE1  TYR  13           HE1      TYR  13  -4.116   1.436  -3.371
  106    HE2  TYR  13           HE2      TYR  13  -2.876   1.638  -7.469
  107    HH   TYR  13           HH       TYR  13  -5.013   0.221  -5.001
  108    HA   HYP  14           HA       HYP  14   3.489   7.527  -4.683
  109   1HB   HYP  14          1HB       HYP  14   2.384  10.090  -4.496
  110   2HB   HYP  14          2HB       HYP  14   2.749   9.271  -6.013
  111   1HD   HYP  14          1HD       HYP  14  -0.552   7.293  -5.252
  112   2HD   HYP  14          2HD       HYP  14   0.656   7.044  -6.449
  113    HOD  HYP  14           HOD      HYP  14  -0.561   9.424  -6.813
  114    HG   HYP  14           HG       HYP  14   0.096   9.330  -4.636
  115    H    GLY  15           H        GLY  15   4.243   6.998  -2.762
  116   1HA   GLY  15          1HA       GLY  15   5.177   7.901  -0.605
  117   2HA   GLY  15          2HA       GLY  15   3.675   8.778  -0.317
  118    H    CYS  16           H        CYS  16   3.687   5.332  -1.335
  119    HA   CYS  16           HA       CYS  16   2.658   4.474   1.346
  120   1HB   CYS  16          1HB       CYS  16   1.151   4.252  -0.562
  121   2HB   CYS  16          2HB       CYS  16   2.329   3.419  -1.578
  122    H    SER  17           H        SER  17   5.554   4.464  -0.203
  123    HA   SER  17           HA       SER  17   6.832   1.984   0.808
  124   1HB   SER  17          1HB       SER  17   8.042   3.769  -0.516
  125   2HB   SER  17          2HB       SER  17   7.964   4.852   0.880
  126    HG   SER  17           HG       SER  17   9.899   3.688   0.745
  127    H    SER  18           H        SER  18   5.139   4.404   2.528
  128    HA   SER  18           HA       SER  18   5.824   3.209   5.157
  129   1HB   SER  18          1HB       SER  18   5.664   5.342   6.291
  130   2HB   SER  18          2HB       SER  18   6.713   5.582   4.879
  131    HG   SER  18           HG       SER  18   4.916   6.408   3.759
  132    H    ALA  19           H        ALA  19   3.688   2.669   3.073
  133    HA   ALA  19           HA       ALA  19   1.376   2.432   4.929
  134   1HB   ALA  19          1HB       ALA  19   0.544   0.649   3.453
  135   2HB   ALA  19          2HB       ALA  19   2.024   0.733   2.469
  136   3HB   ALA  19          3HB       ALA  19   0.907   2.137   2.567
  137    H    SER  20           H        SER  20   1.086   0.865   6.270
  138    HA   SER  20           HA       SER  20   3.060  -0.652   7.371
  139   1HB   SER  20          1HB       SER  20   1.382  -1.327   8.853
  140   2HB   SER  20          2HB       SER  20   1.324   0.350   8.515
  141    HG   SER  20           HG       SER  20  -0.759  -0.615   8.583
  142    H    CYS  21           H        CYS  21   0.401  -1.945   5.421
  143    HA   CYS  21           HA       CYS  21   1.204  -4.802   5.276
  144   1HB   CYS  21          2HB       CYS  21   0.061  -4.727   2.973
  145   2HB   CYS  21          1HB       CYS  21  -0.916  -4.196   4.337
  146    H    CYS  22           H        CYS  22   2.787  -2.093   4.063
  147    HA   CYS  22           HA       CYS  22   4.654  -3.306   2.109
  148   1HB   CYS  22          1HB       CYS  22   4.022  -0.506   3.138
  149   2HB   CYS  22          2HB       CYS  22   5.558  -0.751   2.561
  150    H    GLN  23           H        GLN  23   4.685  -2.487   5.444
  151    HA   GLN  23           HA       GLN  23   7.493  -2.950   6.002
  152   1HB   GLN  23          1HB       GLN  23   5.078  -2.920   7.823
  153   2HB   GLN  23          2HB       GLN  23   6.629  -2.975   8.279
  154   1HG   GLN  23          1HG       GLN  23   5.155  -0.658   7.061
  155   2HG   GLN  23          2HG       GLN  23   6.043  -0.666   8.557
  156   1HE2  GLN  23          1HE2      GLN  23   6.219   1.251   6.055
  157   2HE2  GLN  23          2HE2      GLN  23   7.725   0.712   5.153
  158    H    ARG  24           H        ARG  24   4.755  -5.232   6.010
  159    HA   ARG  24           HA       ARG  24   6.382  -7.540   7.056
  160   1HB   ARG  24          2HB       ARG  24   5.175  -5.662   8.927
  161   2HB   ARG  24          1HB       ARG  24   3.854  -6.584   8.542
  162   1HG   ARG  24          1HG       ARG  24   4.842  -7.473  10.580
  163   2HG   ARG  24          2HG       ARG  24   5.070  -8.702   9.355
  164   1HD   ARG  24          1HD       ARG  24   7.118  -8.503  10.690
  165   2HD   ARG  24          2HD       ARG  24   7.458  -8.014   9.035
  166    HE   ARG  24           HE       ARG  24   6.785  -5.780  10.993
  167   1HH1  ARG  24          1HH1      ARG  24   9.389  -7.525   9.310
  168   2HH1  ARG  24          2HH1      ARG  24  10.538  -6.129   9.622
  169   1HH2  ARG  24          1HH2      ARG  24   8.175  -4.259  11.286
  170   2HH2  ARG  24          2HH2      ARG  24   9.895  -4.407  10.665
  171   1HN   NH2  25          1HN       NH2  25   3.288  -9.265   6.324
  172   2HN   NH2  25          2HN       NH2  25   4.893  -9.563   7.235
  Start of MODEL    5
    1   1H    HIS   1          1H        HIS   1  -3.640  10.007  -1.130
    2   2H    HIS   1          2H        HIS   1  -4.500  10.542  -2.436
    3   3H    HIS   1          3H        HIS   1  -2.852  10.449  -2.513
    4    HA   HIS   1           HA       HIS   1  -3.849   8.629  -3.757
    5   1HB   HIS   1          2HB       HIS   1  -2.674   6.755  -2.834
    6   2HB   HIS   1          1HB       HIS   1  -1.696   8.227  -2.956
    7    HD1  HIS   1           HD1      HIS   1  -3.308   5.926  -0.209
    8    HD2  HIS   1           HD2      HIS   1  -0.120   8.677  -0.984
    9    HE1  HIS   1           HE1      HIS   1  -1.572   5.833   1.673
   10    HE2  HIS   1           HE2      HIS   1   0.386   7.464   1.315
   11    HA   HYP   2           HA       HYP   2  -7.550   6.310  -2.638
   12   1HB   HYP   2          1HB       HYP   2  -5.760   4.192  -3.767
   13   2HB   HYP   2          2HB       HYP   2  -7.443   4.413  -4.297
   14   1HD   HYP   2          1HD       HYP   2  -4.108   5.755  -4.032
   15   2HD   HYP   2          2HD       HYP   2  -4.327   7.159  -4.963
   16    HOD  HYP   2           HOD      HYP   2 -10.229   3.743   0.126
   17    HG   HYP   2           HG       HYP   2  -5.420   5.223  -5.883
   18    HA   HYP   3           HA       HYP   3  -6.315   3.564   0.951
   19   1HB   HYP   3          1HB       HYP   3  -7.284   1.036  -0.420
   20   2HB   HYP   3          2HB       HYP   3  -7.600   1.633   1.208
   21   1HD   HYP   3          1HD       HYP   3  -8.150   3.041  -2.536
   22   2HD   HYP   3          2HD       HYP   3  -8.957   4.400  -1.722
   23    HOD  HYP   3           HOD      HYP   3  -6.406   7.221  -6.313
   24    HG   HYP   3           HG       HYP   3  -9.462   1.826  -0.832
   25    H    CYS   4           H        CYS   4  -4.150   2.846   1.318
   26    HA   CYS   4           HA       CYS   4  -2.662   1.964  -1.139
   27   1HB   CYS   4          1HB       CYS   4  -1.543   3.593   0.447
   28   2HB   CYS   4          2HB       CYS   4  -1.394   2.264   1.606
   29    H    CYS   5           H        CYS   5  -4.139   0.382   1.724
   30    HA   CYS   5           HA       CYS   5  -2.830  -2.110   0.778
   31   1HB   CYS   5          1HB       CYS   5  -4.362  -1.899   3.441
   32   2HB   CYS   5          2HB       CYS   5  -3.222  -3.115   2.903
   33    H    LEU   6           H        LEU   6  -4.187  -2.705  -0.711
   34    HA   LEU   6           HA       LEU   6  -7.103  -2.290  -0.485
   35   1HB   LEU   6          1HB       LEU   6  -5.955  -0.971  -2.405
   36   2HB   LEU   6          2HB       LEU   6  -5.497  -2.476  -3.087
   37    HG   LEU   6           HG       LEU   6  -7.755  -3.096  -3.221
   38   1HD1  LEU   6          1HD2      LEU   6  -8.601  -0.273  -2.265
   39   2HD1  LEU   6          2HD2      LEU   6  -9.733  -1.432  -3.012
   40   3HD1  LEU   6          3HD2      LEU   6  -8.997  -1.809  -1.452
   41   1HD2  LEU   6          1HD1      LEU   6  -8.486  -1.624  -5.111
   42   2HD2  LEU   6          2HD1      LEU   6  -6.801  -2.181  -5.149
   43   3HD2  LEU   6          3HD1      LEU   6  -7.160  -0.497  -4.638
   44    H    TYR   7           H        TYR   7  -7.839  -4.139  -0.484
   45    HA   TYR   7           HA       TYR   7  -8.286  -6.424  -0.440
   46   1HB   TYR   7          1HB       TYR   7  -5.891  -6.875  -2.221
   47   2HB   TYR   7          2HB       TYR   7  -7.334  -7.876  -1.965
   48    HD1  TYR   7           HD1      TYR   7  -5.534  -6.190  -4.352
   49    HD2  TYR   7           HD2      TYR   7  -9.567  -6.058  -2.842
   50    HE1  TYR   7           HE1      TYR   7  -6.236  -5.006  -6.347
   51    HE2  TYR   7           HE2      TYR   7 -10.257  -4.848  -4.871
   52    HH   TYR   7           HH       TYR   7  -9.630  -3.991  -6.812
   53    H    GLY   8           H        GLY   8  -6.265  -5.106   1.055
   54   1HA   GLY   8          1HA       GLY   8  -5.095  -5.578   3.136
   55   2HA   GLY   8          2HA       GLY   8  -4.699  -7.197   2.545
   56    H    LYS   9           H        LYS   9  -3.916  -5.691  -0.130
   57    HA   LYS   9           HA       LYS   9  -1.072  -6.011   0.775
   58   1HB   LYS   9          2HB       LYS   9  -2.521  -6.578  -1.936
   59   2HB   LYS   9          1HB       LYS   9  -0.849  -6.981  -1.612
   60   1HG   LYS   9          2HG       LYS   9  -1.464  -8.717   0.023
   61   2HG   LYS   9          1HG       LYS   9  -3.153  -8.265  -0.017
   62   1HD   LYS   9          2HD       LYS   9  -1.573  -9.354  -2.438
   63   2HD   LYS   9          1HD       LYS   9  -2.464 -10.350  -1.330
   64   1HE   LYS   9          2HE       LYS   9  -4.686  -9.095  -1.931
   65   2HE   LYS   9          1HE       LYS   9  -3.821  -8.095  -3.070
   66   1HZ   LYS   9          1HZ       LYS   9  -3.185 -10.117  -4.295
   67   2HZ   LYS   9          2HZ       LYS   9  -4.826  -9.978  -4.158
   68   3HZ   LYS   9          3HZ       LYS   9  -4.007 -11.064  -3.220
   69    H    CYS  10           H        CYS  10   0.354  -5.293  -0.208
   70    HA   CYS  10           HA       CYS  10   0.410  -2.425  -0.118
   71   1HB   CYS  10          1HB       CYS  10   1.787  -3.673   1.122
   72   2HB   CYS  10          2HB       CYS  10   2.431  -4.577  -0.190
   73    H    ARG  11           H        ARG  11  -0.369  -1.387  -1.904
   74    HA   ARG  11           HA       ARG  11   0.787  -1.925  -4.584
   75   1HB   ARG  11          2HB       ARG  11  -1.080  -0.301  -5.191
   76   2HB   ARG  11          1HB       ARG  11  -1.294  -2.034  -5.048
   77   1HG   ARG  11          2HG       ARG  11  -2.608  -1.649  -2.851
   78   2HG   ARG  11          1HG       ARG  11  -2.163   0.067  -2.967
   79   1HD   ARG  11          1HD       ARG  11  -4.342  -0.457  -3.642
   80   2HD   ARG  11          2HD       ARG  11  -3.473   0.265  -4.992
   81    HE   ARG  11           HE       ARG  11  -3.479  -2.709  -4.987
   82   1HH1  ARG  11          2HH1      ARG  11  -4.902   0.171  -6.488
   83   2HH1  ARG  11          1HH1      ARG  11  -5.277  -0.786  -8.008
   84   1HH2  ARG  11          1HH2      ARG  11  -4.049  -3.732  -6.727
   85   2HH2  ARG  11          2HH2      ARG  11  -4.827  -2.844  -8.131
   86    H    ARG  12           H        ARG  12   1.814  -0.465  -5.586
   87    HA   ARG  12           HA       ARG  12   3.172   1.541  -4.319
   88   1HB   ARG  12          1HB       ARG  12   4.611   1.367  -6.274
   89   2HB   ARG  12          2HB       ARG  12   4.076  -0.216  -5.830
   90   1HG   ARG  12          2HG       ARG  12   2.220   0.175  -7.757
   91   2HG   ARG  12          1HG       ARG  12   3.300   1.432  -8.310
   92   1HD   ARG  12          1HD       ARG  12   5.148  -0.202  -8.710
   93   2HD   ARG  12          2HD       ARG  12   4.263  -1.504  -7.894
   94    HE   ARG  12           HE       ARG  12   2.548  -0.552 -10.022
   95   1HH1  ARG  12          1HH1      ARG  12   5.684  -2.202  -9.710
   96   2HH1  ARG  12          2HH1      ARG  12   5.432  -3.023 -11.331
   97   1HH2  ARG  12          1HH2      ARG  12   2.372  -1.533 -11.862
   98   2HH2  ARG  12          2HH2      ARG  12   3.682  -2.667 -12.466
   99    H    TYR  13           H        TYR  13   1.167   2.832  -4.034
  100    HA   TYR  13           HA       TYR  13   0.767   5.072  -6.028
  101   1HB   TYR  13          1HB       TYR  13  -0.506   4.716  -3.238
  102   2HB   TYR  13          2HB       TYR  13  -0.703   5.970  -4.343
  103    HD1  TYR  13           HD1      TYR  13  -1.419   4.852  -6.950
  104    HD2  TYR  13           HD2      TYR  13  -2.326   3.330  -3.024
  105    HE1  TYR  13           HE1      TYR  13  -3.399   3.695  -7.839
  106    HE2  TYR  13           HE2      TYR  13  -4.312   2.232  -3.914
  107    HH   TYR  13           HH       TYR  13  -5.585   1.874  -5.695
  108    HA   HYP  14           HA       HYP  14   3.882   7.450  -4.676
  109   1HB   HYP  14          1HB       HYP  14   3.108  10.143  -4.667
  110   2HB   HYP  14          2HB       HYP  14   3.388   9.195  -6.125
  111   1HD   HYP  14          1HD       HYP  14  -0.143   7.693  -5.279
  112   2HD   HYP  14          2HD       HYP  14   1.030   7.222  -6.452
  113    HOD  HYP  14           HOD      HYP  14   0.138   9.687  -7.007
  114    HG   HYP  14           HG       HYP  14   0.751   9.684  -4.816
  115    H    GLY  15           H        GLY  15   4.471   6.922  -2.724
  116   1HA   GLY  15          1HA       GLY  15   5.473   7.855  -0.583
  117   2HA   GLY  15          2HA       GLY  15   4.020   8.822  -0.329
  118    H    CYS  16           H        CYS  16   3.710   5.391  -1.276
  119    HA   CYS  16           HA       CYS  16   2.685   4.649   1.432
  120   1HB   CYS  16          1HB       CYS  16   1.121   4.434  -0.433
  121   2HB   CYS  16          2HB       CYS  16   2.242   3.556  -1.470
  122    H    SER  17           H        SER  17   5.557   4.447  -0.149
  123    HA   SER  17           HA       SER  17   6.737   1.957   0.931
  124   1HB   SER  17          1HB       SER  17   7.996   3.642  -0.479
  125   2HB   SER  17          2HB       SER  17   7.984   4.778   0.876
  126    HG   SER  17           HG       SER  17   9.868   3.532   0.755
  127    H    SER  18           H        SER  18   5.140   4.505   2.595
  128    HA   SER  18           HA       SER  18   5.789   3.267   5.221
  129   1HB   SER  18          1HB       SER  18   5.709   5.403   6.365
  130   2HB   SER  18          2HB       SER  18   6.759   5.610   4.948
  131    HG   SER  18           HG       SER  18   4.019   6.319   5.101
  132    H    ALA  19           H        ALA  19   3.633   2.793   3.167
  133    HA   ALA  19           HA       ALA  19   1.367   2.571   5.102
  134   1HB   ALA  19          1HB       ALA  19   0.403   0.883   3.613
  135   2HB   ALA  19          2HB       ALA  19   1.835   0.937   2.563
  136   3HB   ALA  19          3HB       ALA  19   0.773   2.376   2.742
  137    H    SER  20           H        SER  20   1.099   0.952   6.386
  138    HA   SER  20           HA       SER  20   3.089  -0.624   7.370
  139   1HB   SER  20          1HB       SER  20   1.452  -1.317   8.887
  140   2HB   SER  20          2HB       SER  20   1.411   0.370   8.601
  141    HG   SER  20           HG       SER  20  -0.363  -1.594   7.533
  142    H    CYS  21           H        CYS  21   0.344  -1.826   5.474
  143    HA   CYS  21           HA       CYS  21   1.122  -4.686   5.238
  144   1HB   CYS  21          1HB       CYS  21  -0.090  -4.599   3.009
  145   2HB   CYS  21          2HB       CYS  21  -1.024  -3.983   4.370
  146    H    CYS  22           H        CYS  22   2.706  -1.970   4.067
  147    HA   CYS  22           HA       CYS  22   4.443  -3.121   1.962
  148   1HB   CYS  22          1HB       CYS  22   3.905  -0.359   3.135
  149   2HB   CYS  22          2HB       CYS  22   5.395  -0.602   2.462
  150    H    GLN  23           H        GLN  23   4.653  -2.399   5.343
  151    HA   GLN  23           HA       GLN  23   7.458  -2.917   5.774
  152   1HB   GLN  23          1HB       GLN  23   5.098  -2.947   7.672
  153   2HB   GLN  23          2HB       GLN  23   6.662  -3.028   8.080
  154   1HG   GLN  23          1HG       GLN  23   5.171  -0.667   6.975
  155   2HG   GLN  23          2HG       GLN  23   6.076  -0.735   8.463
  156   1HE2  GLN  23          1HE2      GLN  23   6.222   1.277   6.034
  157   2HE2  GLN  23          2HE2      GLN  23   7.724   0.782   5.108
  158    H    ARG  24           H        ARG  24   4.710  -5.181   5.788
  159    HA   ARG  24           HA       ARG  24   6.352  -7.543   6.709
  160   1HB   ARG  24          2HB       ARG  24   5.246  -5.750   8.678
  161   2HB   ARG  24          1HB       ARG  24   3.859  -6.591   8.273
  162   1HG   ARG  24          2HG       ARG  24   4.978  -8.810   8.900
  163   2HG   ARG  24          1HG       ARG  24   6.462  -7.948   9.266
  164   1HD   ARG  24          1HD       ARG  24   3.752  -7.506  10.701
  165   2HD   ARG  24          2HD       ARG  24   5.039  -8.565  11.282
  166    HE   ARG  24           HE       ARG  24   6.249  -5.956  10.936
  167   1HH1  ARG  24          1HH2      ARG  24   3.770  -7.445  13.007
  168   2HH1  ARG  24          2HH2      ARG  24   4.130  -6.230  14.334
  169   1HH2  ARG  24          2HH1      ARG  24   6.574  -4.626  12.512
  170   2HH2  ARG  24          1HH1      ARG  24   5.612  -4.742  14.070
  171   1HN   NH2  25          1HN       NH2  25   3.239  -9.216   5.982
  172   2HN   NH2  25          2HN       NH2  25   4.891  -9.568   6.780
  Start of MODEL    6
    1   1H    HIS   1          1H        HIS   1  -2.771  10.432  -2.631
    2   2H    HIS   1          2H        HIS   1  -4.418  10.538  -2.565
    3   3H    HIS   1          3H        HIS   1  -3.571  10.008  -1.249
    4    HA   HIS   1           HA       HIS   1  -3.774   8.608  -3.864
    5   1HB   HIS   1          2HB       HIS   1  -2.621   6.733  -2.914
    6   2HB   HIS   1          1HB       HIS   1  -1.629   8.194  -3.048
    7    HD1  HIS   1           HD1      HIS   1  -3.293   5.957  -0.274
    8    HD2  HIS   1           HD2      HIS   1  -0.051   8.638  -1.076
    9    HE1  HIS   1           HE1      HIS   1  -1.569   5.867   1.621
   10    HE2  HIS   1           HE2      HIS   1   0.420   7.456   1.247
   11    HA   HYP   2           HA       HYP   2  -7.501   6.334  -2.754
   12   1HB   HYP   2          1HB       HYP   2  -5.724   4.188  -3.848
   13   2HB   HYP   2          2HB       HYP   2  -7.400   4.420  -4.395
   14   1HD   HYP   2          1HD       HYP   2  -4.249   7.128  -5.057
   15   2HD   HYP   2          2HD       HYP   2  -4.052   5.731  -4.113
   16    HOD  HYP   2           HOD      HYP   2 -10.241   3.820   0.000
   17    HG   HYP   2           HG       HYP   2  -5.354   5.194  -5.970
   18    HA   HYP   3           HA       HYP   3  -6.341   3.615   0.877
   19   1HB   HYP   3          1HB       HYP   3  -7.314   1.080  -0.480
   20   2HB   HYP   3          2HB       HYP   3  -7.646   1.697   1.138
   21   1HD   HYP   3          1HD       HYP   3  -8.136   3.072  -2.628
   22   2HD   HYP   3          2HD       HYP   3  -8.938   4.447  -1.836
   23    HOD  HYP   3           HOD      HYP   3  -7.190   7.175  -5.090
   24    HG   HYP   3           HG       HYP   3  -9.479   1.887  -0.928
   25    H    CYS   4           H        CYS   4  -4.191   2.882   1.285
   26    HA   CYS   4           HA       CYS   4  -2.675   1.960  -1.141
   27   1HB   CYS   4          1HB       CYS   4  -1.577   3.614   0.430
   28   2HB   CYS   4          2HB       CYS   4  -1.441   2.306   1.614
   29    H    CYS   5           H        CYS   5  -4.200   0.422   1.713
   30    HA   CYS   5           HA       CYS   5  -2.893  -2.088   0.816
   31   1HB   CYS   5          1HB       CYS   5  -4.457  -1.835   3.457
   32   2HB   CYS   5          2HB       CYS   5  -3.326  -3.070   2.945
   33    H    LEU   6           H        LEU   6  -4.236  -2.686  -0.684
   34    HA   LEU   6           HA       LEU   6  -7.150  -2.241  -0.505
   35   1HB   LEU   6          1HB       LEU   6  -5.962  -0.954  -2.421
   36   2HB   LEU   6          2HB       LEU   6  -5.507  -2.469  -3.081
   37    HG   LEU   6           HG       LEU   6  -7.768  -3.072  -3.244
   38   1HD1  LEU   6          1HD2      LEU   6  -8.605  -0.234  -2.326
   39   2HD1  LEU   6          2HD2      LEU   6  -9.026  -1.759  -1.506
   40   3HD1  LEU   6          3HD2      LEU   6  -9.735  -1.390  -3.080
   41   1HD2  LEU   6          1HD1      LEU   6  -7.132  -0.489  -4.675
   42   2HD2  LEU   6          2HD1      LEU   6  -8.458  -1.612  -5.158
   43   3HD2  LEU   6          3HD1      LEU   6  -6.777  -2.180  -5.165
   44    H    TYR   7           H        TYR   7  -7.903  -4.083  -0.498
   45    HA   TYR   7           HA       TYR   7  -8.371  -6.363  -0.436
   46   1HB   TYR   7          1HB       TYR   7  -5.955  -6.859  -2.179
   47   2HB   TYR   7          2HB       TYR   7  -7.414  -7.839  -1.931
   48    HD1  TYR   7           HD1      TYR   7  -9.622  -6.035  -2.858
   49    HD2  TYR   7           HD2      TYR   7  -5.566  -6.165  -4.303
   50    HE1  TYR   7           HE1      TYR   7 -10.282  -4.835  -4.904
   51    HE2  TYR   7           HE2      TYR   7  -6.238  -4.993  -6.315
   52    HH   TYR   7           HH       TYR   7  -9.626  -3.987  -6.839
   53    H    GLY   8           H        GLY   8  -6.369  -5.047   1.079
   54   1HA   GLY   8          1HA       GLY   8  -5.242  -5.506   3.187
   55   2HA   GLY   8          2HA       GLY   8  -4.850  -7.135   2.621
   56    H    LYS   9           H        LYS   9  -4.007  -5.666  -0.055
   57    HA   LYS   9           HA       LYS   9  -1.182  -5.995   0.907
   58   1HB   LYS   9          1HB       LYS   9  -2.593  -6.656  -1.804
   59   2HB   LYS   9          2HB       LYS   9  -0.928  -7.058  -1.430
   60   1HG   LYS   9          2HG       LYS   9  -1.614  -8.725   0.278
   61   2HG   LYS   9          1HG       LYS   9  -3.296  -8.233   0.140
   62   1HD   LYS   9          1HD       LYS   9  -3.294  -8.949  -2.303
   63   2HD   LYS   9          2HD       LYS   9  -1.633  -9.463  -2.149
   64   1HE   LYS   9          1HE       LYS   9  -2.340 -11.171  -0.273
   65   2HE   LYS   9          2HE       LYS   9  -4.000 -10.648  -0.424
   66   1HZ   LYS   9          1HZ       LYS   9  -2.395 -11.864  -2.624
   67   2HZ   LYS   9          2HZ       LYS   9  -3.579 -12.609  -1.745
   68   3HZ   LYS   9          3HZ       LYS   9  -3.964 -11.369  -2.766
   69    H    CYS  10           H        CYS  10   0.263  -5.331  -0.092
   70    HA   CYS  10           HA       CYS  10   0.345  -2.468  -0.044
   71   1HB   CYS  10          1HB       CYS  10   1.698  -3.705   1.231
   72   2HB   CYS  10          2HB       CYS  10   2.349  -4.633  -0.062
   73    H    ARG  11           H        ARG  11  -0.386  -1.427  -1.841
   74    HA   ARG  11           HA       ARG  11   0.797  -1.989  -4.508
   75   1HB   ARG  11          2HB       ARG  11  -1.046  -0.322  -5.128
   76   2HB   ARG  11          1HB       ARG  11  -1.275  -2.052  -5.008
   77   1HG   ARG  11          2HG       ARG  11  -2.611  -1.668  -2.814
   78   2HG   ARG  11          1HG       ARG  11  -2.156   0.045  -2.930
   79   1HD   ARG  11          1HD       ARG  11  -4.326  -0.464  -3.635
   80   2HD   ARG  11          2HD       ARG  11  -3.434   0.237  -4.981
   81    HE   ARG  11           HE       ARG  11  -3.475  -2.738  -4.943
   82   1HH1  ARG  11          1HH1      ARG  11  -4.827   0.144  -6.505
   83   2HH1  ARG  11          2HH1      ARG  11  -5.184  -0.826  -8.021
   84   1HH2  ARG  11          1HH2      ARG  11  -4.021  -3.772  -6.681
   85   2HH2  ARG  11          2HH2      ARG  11  -4.759  -2.891  -8.112
   86    H    ARG  12           H        ARG  12   1.811  -0.517  -5.502
   87    HA   ARG  12           HA       ARG  12   3.156   1.554  -4.025
   88   1HB   ARG  12          2HB       ARG  12   4.769   1.689  -6.054
   89   2HB   ARG  12          1HB       ARG  12   4.735   0.236  -5.075
   90   1HG   ARG  12          2HG       ARG  12   5.036  -0.582  -7.195
   91   2HG   ARG  12          1HG       ARG  12   3.331  -0.867  -6.953
   92   1HD   ARG  12          2HD       ARG  12   2.995   1.484  -8.190
   93   2HD   ARG  12          1HD       ARG  12   4.704   1.389  -8.585
   94    HE   ARG  12           HE       ARG  12   3.601  -1.127  -9.457
   95   1HH1  ARG  12          1HH1      ARG  12   3.152   2.304 -10.280
   96   2HH1  ARG  12          2HH1      ARG  12   2.672   1.844 -11.990
   97   1HH2  ARG  12          1HH2      ARG  12   3.033  -1.533 -11.423
   98   2HH2  ARG  12          2HH2      ARG  12   2.610  -0.183 -12.591
   99    H    TYR  13           H        TYR  13   1.193   2.761  -3.977
  100    HA   TYR  13           HA       TYR  13   0.849   4.945  -6.036
  101   1HB   TYR  13          1HB       TYR  13  -0.472   4.672  -3.256
  102   2HB   TYR  13          2HB       TYR  13  -0.636   5.906  -4.388
  103    HD1  TYR  13           HD1      TYR  13  -2.306   3.304  -3.045
  104    HD2  TYR  13           HD2      TYR  13  -1.334   4.758  -6.982
  105    HE1  TYR  13           HE1      TYR  13  -4.296   2.219  -3.943
  106    HE2  TYR  13           HE2      TYR  13  -3.317   3.613  -7.877
  107    HH   TYR  13           HH       TYR  13  -5.555   1.857  -5.733
  108    HA   HYP  14           HA       HYP  14   3.970   7.325  -4.689
  109   1HB   HYP  14          1HB       HYP  14   3.223  10.026  -4.751
  110   2HB   HYP  14          2HB       HYP  14   3.519   9.042  -6.183
  111   1HD   HYP  14          1HD       HYP  14  -0.042   7.595  -5.366
  112   2HD   HYP  14          2HD       HYP  14   1.146   7.085  -6.506
  113    HOD  HYP  14           HOD      HYP  14   0.291   9.546  -7.134
  114    HG   HYP  14           HG       HYP  14   0.865   9.588  -4.933
  115    H    GLY  15           H        GLY  15   4.528   6.839  -2.718
  116   1HA   GLY  15          1HA       GLY  15   5.504   7.811  -0.583
  117   2HA   GLY  15          2HA       GLY  15   4.054   8.791  -0.370
  118    H    CYS  16           H        CYS  16   3.732   5.344  -1.248
  119    HA   CYS  16           HA       CYS  16   2.667   4.664   1.461
  120   1HB   CYS  16          1HB       CYS  16   1.119   4.436  -0.420
  121   2HB   CYS  16          2HB       CYS  16   2.243   3.528  -1.426
  122    H    SER  17           H        SER  17   5.552   4.412  -0.075
  123    HA   SER  17           HA       SER  17   6.696   1.933   1.069
  124   1HB   SER  17          2HB       SER  17   8.821   3.165   1.255
  125   2HB   SER  17          1HB       SER  17   8.080   3.437  -0.316
  126    HG   SER  17           HG       SER  17   8.851   5.338   0.636
  127    H    SER  18           H        SER  18   5.083   4.498   2.664
  128    HA   SER  18           HA       SER  18   5.675   3.273   5.310
  129   1HB   SER  18          1HB       SER  18   5.606   5.416   6.441
  130   2HB   SER  18          2HB       SER  18   6.680   5.602   5.038
  131    HG   SER  18           HG       SER  18   4.936   6.512   3.899
  132    H    ALA  19           H        ALA  19   3.556   2.801   3.225
  133    HA   ALA  19           HA       ALA  19   1.262   2.613   5.134
  134   1HB   ALA  19          1HB       ALA  19   1.743   0.953   2.616
  135   2HB   ALA  19          2HB       ALA  19   0.302   0.918   3.655
  136   3HB   ALA  19          3HB       ALA  19   0.688   2.401   2.774
  137    H    SER  20           H        SER  20   0.969   1.009   6.426
  138    HA   SER  20           HA       SER  20   2.944  -0.550   7.459
  139   1HB   SER  20          1HB       SER  20   1.287  -1.222   8.965
  140   2HB   SER  20          2HB       SER  20   1.249   0.461   8.653
  141    HG   SER  20           HG       SER  20  -0.847  -0.471   8.750
  142    H    CYS  21           H        CYS  21   0.218  -1.782   5.550
  143    HA   CYS  21           HA       CYS  21   0.991  -4.646   5.364
  144   1HB   CYS  21          1HB       CYS  21  -0.192  -4.589   3.118
  145   2HB   CYS  21          2HB       CYS  21  -1.140  -3.948   4.458
  146    H    CYS  22           H        CYS  22   2.586  -1.956   4.163
  147    HA   CYS  22           HA       CYS  22   4.352  -3.148   2.108
  148   1HB   CYS  22          1HB       CYS  22   3.792  -0.355   3.216
  149   2HB   CYS  22          2HB       CYS  22   5.289  -0.605   2.570
  150    H    GLN  23           H        GLN  23   4.507  -2.378   5.450
  151    HA   GLN  23           HA       GLN  23   7.317  -2.859   5.966
  152   1HB   GLN  23          1HB       GLN  23   4.933  -2.887   7.825
  153   2HB   GLN  23          2HB       GLN  23   6.500  -2.989   8.236
  154   1HG   GLN  23          1HG       GLN  23   5.030  -0.616   7.108
  155   2HG   GLN  23          2HG       GLN  23   5.906  -0.680   8.615
  156   1HE2  GLN  23          1HE2      GLN  23   6.090   1.294   6.135
  157   2HE2  GLN  23          2HE2      GLN  23   7.613   0.784   5.256
  158    H    ARG  24           H        ARG  24   4.555  -5.120   6.069
  159    HA   ARG  24           HA       ARG  24   5.877  -7.546   6.598
  160   1HB   ARG  24          2HB       ARG  24   3.205  -7.171   5.659
  161   2HB   ARG  24          1HB       ARG  24   4.001  -7.346   4.165
  162   1HG   ARG  24          1HG       ARG  24   2.972  -9.424   4.837
  163   2HG   ARG  24          2HG       ARG  24   4.693  -9.686   4.746
  164   1HD   ARG  24          1HD       ARG  24   3.865 -10.849   6.715
  165   2HD   ARG  24          2HD       ARG  24   4.877  -9.537   7.262
  166    HE   ARG  24           HE       ARG  24   2.982  -8.426   8.265
  167   1HH1  ARG  24          2HH1      ARG  24   1.824 -11.178   6.330
  168   2HH1  ARG  24          1HH1      ARG  24   0.163 -11.031   7.096
  169   1HH2  ARG  24          1HH2      ARG  24   1.060  -8.354   9.066
  170   2HH2  ARG  24          2HH2      ARG  24  -0.237  -9.540   8.540
  171   1HN   NH2  25          1HN       NH2  25   7.083  -5.763   3.669
  172   2HN   NH2  25          2HN       NH2  25   7.751  -7.350   3.016
  Start of MODEL    7
    1   1H    HIS   1          1H        HIS   1  -3.605   9.986  -1.224
    2   2H    HIS   1          2H        HIS   1  -2.813  10.420  -2.607
    3   3H    HIS   1          3H        HIS   1  -4.462  10.504  -2.538
    4    HA   HIS   1           HA       HIS   1  -3.793   8.582  -3.839
    5   1HB   HIS   1          2HB       HIS   1  -2.614   6.723  -2.893
    6   2HB   HIS   1          1HB       HIS   1  -1.643   8.201  -3.021
    7    HD1  HIS   1           HD1      HIS   1  -3.229   5.887  -0.275
    8    HD2  HIS   1           HD2      HIS   1  -0.103   8.712  -1.037
    9    HE1  HIS   1           HE1      HIS   1  -1.504   5.844   1.621
   10    HE2  HIS   1           HE2      HIS   1   0.416   7.520   1.271
   11    HA   HYP   2           HA       HYP   2  -7.486   6.272  -2.721
   12   1HB   HYP   2          1HB       HYP   2  -5.694   4.139  -3.822
   13   2HB   HYP   2          2HB       HYP   2  -7.374   4.357  -4.363
   14   1HD   HYP   2          1HD       HYP   2  -4.039   5.705  -4.092
   15   2HD   HYP   2          2HD       HYP   2  -4.258   7.101  -5.036
   16    HOD  HYP   2           HOD      HYP   2 -10.205   3.790   0.050
   17    HG   HYP   2           HG       HYP   2  -5.338   5.150  -5.943
   18    HA   HYP   3           HA       HYP   3  -6.293   3.568   0.903
   19   1HB   HYP   3          1HB       HYP   3  -7.299   1.034  -0.428
   20   2HB   HYP   3          2HB       HYP   3  -7.614   1.666   1.188
   21   1HD   HYP   3          1HD       HYP   3  -8.120   3.021  -2.585
   22   2HD   HYP   3          2HD       HYP   3  -8.909   4.400  -1.793
   23    HOD  HYP   3           HOD      HYP   3  -7.467   6.041  -6.219
   24    HG   HYP   3           HG       HYP   3  -9.456   1.847  -0.871
   25    H    CYS   4           H        CYS   4  -4.146   2.833   1.297
   26    HA   CYS   4           HA       CYS   4  -2.664   1.832  -1.136
   27   1HB   CYS   4          1HB       CYS   4  -1.580   3.590   0.373
   28   2HB   CYS   4          2HB       CYS   4  -1.377   2.305   1.570
   29    H    CYS   5           H        CYS   5  -4.176   0.394   1.752
   30    HA   CYS   5           HA       CYS   5  -2.913  -2.144   0.869
   31   1HB   CYS   5          1HB       CYS   5  -4.468  -1.875   3.504
   32   2HB   CYS   5          2HB       CYS   5  -3.332  -3.107   2.993
   33    H    LEU   6           H        LEU   6  -4.253  -2.745  -0.629
   34    HA   LEU   6           HA       LEU   6  -7.163  -2.310  -0.463
   35   1HB   LEU   6          1HB       LEU   6  -5.957  -0.998  -2.368
   36   2HB   LEU   6          2HB       LEU   6  -5.497  -2.506  -3.035
   37    HG   LEU   6           HG       LEU   6  -7.760  -3.111  -3.210
   38   1HD1  LEU   6          1HD2      LEU   6  -9.721  -1.423  -3.068
   39   2HD1  LEU   6          2HD2      LEU   6  -8.593  -0.263  -2.317
   40   3HD1  LEU   6          3HD2      LEU   6  -9.023  -1.780  -1.486
   41   1HD2  LEU   6          1HD1      LEU   6  -7.132  -0.525  -4.646
   42   2HD2  LEU   6          2HD1      LEU   6  -6.721  -2.207  -5.124
   43   3HD2  LEU   6          3HD1      LEU   6  -8.419  -1.685  -5.143
   44    H    TYR   7           H        TYR   7  -7.890  -4.167  -0.474
   45    HA   TYR   7           HA       TYR   7  -8.317  -6.459  -0.421
   46   1HB   TYR   7          1HB       TYR   7  -5.913  -6.898  -2.194
   47   2HB   TYR   7          2HB       TYR   7  -7.359  -7.900  -1.946
   48    HD1  TYR   7           HD1      TYR   7  -9.597  -6.106  -2.833
   49    HD2  TYR   7           HD2      TYR   7  -5.552  -6.191  -4.312
   50    HE1  TYR   7           HE1      TYR   7 -10.278  -4.877  -4.855
   51    HE2  TYR   7           HE2      TYR   7  -6.244  -4.990  -6.300
   52    HH   TYR   7           HH       TYR   7  -9.644  -4.000  -6.784
   53    H    GLY   8           H        GLY   8  -6.335  -5.136   1.091
   54   1HA   GLY   8          1HA       GLY   8  -5.158  -5.586   3.172
   55   2HA   GLY   8          2HA       GLY   8  -4.736  -7.202   2.587
   56    H    LYS   9           H        LYS   9  -3.961  -5.727  -0.077
   57    HA   LYS   9           HA       LYS   9  -1.109  -5.970   0.826
   58   1HB   LYS   9          1HB       LYS   9  -2.566  -6.623  -1.865
   59   2HB   LYS   9          2HB       LYS   9  -0.880  -6.972  -1.543
   60   1HG   LYS   9          2HG       LYS   9  -1.466  -8.707   0.147
   61   2HG   LYS   9          1HG       LYS   9  -3.156  -8.255   0.074
   62   1HD   LYS   9          1HD       LYS   9  -2.969 -10.245  -1.183
   63   2HD   LYS   9          2HD       LYS   9  -3.308  -8.976  -2.317
   64   1HE   LYS   9          1HE       LYS   9  -0.748  -8.889  -2.966
   65   2HE   LYS   9          2HE       LYS   9  -0.413 -10.141  -1.795
   66   1HZ   LYS   9          1HZ       LYS   9  -0.707 -11.054  -3.998
   67   2HZ   LYS   9          2HZ       LYS   9  -1.918 -11.629  -3.032
   68   3HZ   LYS   9          3HZ       LYS   9  -2.236 -10.442  -4.136
   69    H    CYS  10           H        CYS  10   0.300  -5.294  -0.233
   70    HA   CYS  10           HA       CYS  10   0.375  -2.465  -0.015
   71   1HB   CYS  10          1HB       CYS  10   1.791  -3.726   1.115
   72   2HB   CYS  10          2HB       CYS  10   2.393  -4.596  -0.226
   73    H    ARG  11           H        ARG  11  -0.511  -1.403  -1.731
   74    HA   ARG  11           HA       ARG  11   0.266  -1.664  -4.442
   75   1HB   ARG  11          1HB       ARG  11  -1.267   0.694  -3.140
   76   2HB   ARG  11          2HB       ARG  11  -1.252   0.055  -4.776
   77   1HG   ARG  11          1HG       ARG  11  -2.215  -2.170  -3.398
   78   2HG   ARG  11          2HG       ARG  11  -2.915  -0.879  -2.456
   79   1HD   ARG  11          1HD       ARG  11  -4.435  -0.530  -3.750
   80   2HD   ARG  11          2HD       ARG  11  -3.401   0.154  -4.969
   81    HE   ARG  11           HE       ARG  11  -3.463  -2.778  -4.844
   82   1HH1  ARG  11          2HH2      ARG  11  -4.680   0.050  -6.616
   83   2HH1  ARG  11          1HH2      ARG  11  -5.001  -0.951  -8.121
   84   1HH2  ARG  11          1HH1      ARG  11  -3.938  -3.884  -6.668
   85   2HH2  ARG  11          2HH1      ARG  11  -4.609  -3.027  -8.146
   86    H    ARG  12           H        ARG  12   1.450  -0.404  -5.581
   87    HA   ARG  12           HA       ARG  12   3.256   1.588  -4.485
   88   1HB   ARG  12          2HB       ARG  12   4.464   1.513  -6.729
   89   2HB   ARG  12          1HB       ARG  12   4.362   0.027  -5.822
   90   1HG   ARG  12          1HG       ARG  12   4.172  -0.532  -8.097
   91   2HG   ARG  12          2HG       ARG  12   2.636  -0.895  -7.352
   92   1HD   ARG  12          1HD       ARG  12   1.612   1.168  -8.343
   93   2HD   ARG  12          2HD       ARG  12   3.155   1.717  -8.983
   94    HE   ARG  12           HE       ARG  12   1.395  -0.507 -10.057
   95   1HH1  ARG  12          2HH1      ARG  12   4.575   1.065 -10.329
   96   2HH1  ARG  12          1HH1      ARG  12   4.796   0.352 -12.005
   97   1HH2  ARG  12          2HH2      ARG  12   1.754  -1.261 -11.966
   98   2HH2  ARG  12          1HH2      ARG  12   3.306  -0.876 -12.867
   99    H    TYR  13           H        TYR  13   1.350   2.893  -4.049
  100    HA   TYR  13           HA       TYR  13   0.829   5.074  -6.096
  101   1HB   TYR  13          1HB       TYR  13  -0.419   4.713  -3.296
  102   2HB   TYR  13          2HB       TYR  13  -0.635   5.960  -4.403
  103    HD1  TYR  13           HD1      TYR  13  -2.219   3.312  -3.041
  104    HD2  TYR  13           HD2      TYR  13  -1.386   4.804  -6.997
  105    HE1  TYR  13           HE1      TYR  13  -4.192   2.162  -3.897
  106    HE2  TYR  13           HE2      TYR  13  -3.355   3.601  -7.847
  107    HH   TYR  13           HH       TYR  13  -5.111   2.345  -7.335
  108    HA   HYP  14           HA       HYP  14   3.956   7.503  -4.670
  109   1HB   HYP  14          1HB       HYP  14   3.132  10.170  -4.637
  110   2HB   HYP  14          2HB       HYP  14   3.440   9.248  -6.107
  111   1HD   HYP  14          1HD       HYP  14  -0.077   7.686  -5.323
  112   2HD   HYP  14          2HD       HYP  14   1.111   7.250  -6.493
  113    HOD  HYP  14           HOD      HYP  14   1.675   9.325  -7.486
  114    HG   HYP  14           HG       HYP  14   0.785   9.682  -4.820
  115    H    GLY  15           H        GLY  15   4.550   6.977  -2.706
  116   1HA   GLY  15          1HA       GLY  15   5.477   7.910  -0.546
  117   2HA   GLY  15          2HA       GLY  15   4.009   8.860  -0.321
  118    H    CYS  16           H        CYS  16   3.728   5.441  -1.264
  119    HA   CYS  16           HA       CYS  16   2.682   4.683   1.434
  120   1HB   CYS  16          1HB       CYS  16   1.140   4.473  -0.455
  121   2HB   CYS  16          2HB       CYS  16   2.287   3.598  -1.468
  122    H    SER  17           H        SER  17   5.566   4.493  -0.120
  123    HA   SER  17           HA       SER  17   6.740   2.004   0.973
  124   1HB   SER  17          2HB       SER  17   8.858   3.249   1.157
  125   2HB   SER  17          1HB       SER  17   8.100   3.539  -0.403
  126    HG   SER  17           HG       SER  17   7.271   5.502   0.459
  127    H    SER  18           H        SER  18   5.107   4.513   2.618
  128    HA   SER  18           HA       SER  18   5.729   3.250   5.237
  129   1HB   SER  18          1HB       SER  18   5.667   5.371   6.410
  130   2HB   SER  18          2HB       SER  18   6.725   5.588   4.999
  131    HG   SER  18           HG       SER  18   5.261   7.291   5.263
  132    H    ALA  19           H        ALA  19   3.594   2.808   3.162
  133    HA   ALA  19           HA       ALA  19   1.316   2.584   5.082
  134   1HB   ALA  19          1HB       ALA  19   0.736   2.399   2.719
  135   2HB   ALA  19          2HB       ALA  19   1.792   0.956   2.542
  136   3HB   ALA  19          3HB       ALA  19   0.354   0.906   3.585
  137    H    SER  20           H        SER  20   1.045   0.969   6.367
  138    HA   SER  20           HA       SER  20   3.030  -0.611   7.358
  139   1HB   SER  20          1HB       SER  20   1.388  -1.290   8.875
  140   2HB   SER  20          2HB       SER  20   1.355   0.396   8.584
  141    HG   SER  20           HG       SER  20  -0.745  -0.528   8.696
  142    H    CYS  21           H        CYS  21   0.280  -1.809   5.467
  143    HA   CYS  21           HA       CYS  21   1.047  -4.672   5.238
  144   1HB   CYS  21          2HB       CYS  21  -0.154  -4.563   2.988
  145   2HB   CYS  21          1HB       CYS  21  -1.089  -3.990   4.368
  146    H    CYS  22           H        CYS  22   2.638  -1.967   4.050
  147    HA   CYS  22           HA       CYS  22   4.385  -3.129   1.960
  148   1HB   CYS  22          1HB       CYS  22   3.847  -0.362   3.123
  149   2HB   CYS  22          2HB       CYS  22   5.339  -0.608   2.457
  150    H    GLN  23           H        GLN  23   4.589  -2.394   5.338
  151    HA   GLN  23           HA       GLN  23   7.375  -2.926   5.773
  152   1HB   GLN  23          1HB       GLN  23   5.024  -2.946   7.679
  153   2HB   GLN  23          2HB       GLN  23   6.594  -3.030   8.081
  154   1HG   GLN  23          1HG       GLN  23   5.107  -0.672   6.969
  155   2HG   GLN  23          2HG       GLN  23   6.016  -0.738   8.456
  156   1HE2  GLN  23          1HE2      GLN  23   6.170   1.271   6.025
  157   2HE2  GLN  23          2HE2      GLN  23   7.672   0.772   5.101
  158    H    ARG  24           H        ARG  24   4.675  -5.171   5.787
  159    HA   ARG  24           HA       ARG  24   6.398  -7.289   7.285
  160   1HB   ARG  24          1HB       ARG  24   4.314  -6.328   8.430
  161   2HB   ARG  24          2HB       ARG  24   3.310  -7.033   7.163
  162   1HG   ARG  24          1HG       ARG  24   4.154  -9.339   7.856
  163   2HG   ARG  24          2HG       ARG  24   5.255  -8.618   9.013
  164   1HD   ARG  24          2HD       ARG  24   2.167  -8.531   9.178
  165   2HD   ARG  24          1HD       ARG  24   3.225  -9.610  10.081
  166    HE   ARG  24           HE       ARG  24   4.108  -6.928  10.716
  167   1HH1  ARG  24          1HH2      ARG  24   1.214  -8.930  11.227
  168   2HH1  ARG  24          2HH2      ARG  24   0.820  -7.994  12.756
  169   1HH2  ARG  24          2HH1      ARG  24   3.564  -5.932  12.468
  170   2HH2  ARG  24          1HH1      ARG  24   2.063  -6.411  13.409
  171   1HN   NH2  25          1HN       NH2  25   7.168  -7.732   4.706
  172   2HN   NH2  25          2HN       NH2  25   6.216  -9.207   4.093
  Start of MODEL    8
    1   1H    HIS   1          1H        HIS   1  -4.479  10.374  -2.914
    2   2H    HIS   1          2H        HIS   1  -3.623   9.981  -1.557
    3   3H    HIS   1          3H        HIS   1  -2.834  10.232  -2.986
    4    HA   HIS   1           HA       HIS   1  -3.880   8.298  -3.994
    5   1HB   HIS   1          2HB       HIS   1  -2.737   6.529  -2.870
    6   2HB   HIS   1          1HB       HIS   1  -1.727   7.962  -3.135
    7    HD1  HIS   1           HD1      HIS   1  -3.163   5.737  -0.323
    8    HD2  HIS   1           HD2      HIS   1  -0.306   8.798  -1.155
    9    HE1  HIS   1           HE1      HIS   1  -1.419   5.842   1.530
   10    HE2  HIS   1           HE2      HIS   1   0.341   7.681   1.156
   11    HA   HYP   2           HA       HYP   2  -7.624   6.227  -2.564
   12   1HB   HYP   2          1HB       HYP   2  -5.880   3.943  -3.431
   13   2HB   HYP   2          2HB       HYP   2  -7.565   4.122  -3.971
   14   1HD   HYP   2          1HD       HYP   2  -4.215   5.456  -3.931
   15   2HD   HYP   2          2HD       HYP   2  -4.462   6.734  -5.035
   16    HOD  HYP   2           HOD      HYP   2  -8.748   4.174   1.320
   17    HG   HYP   2           HG       HYP   2  -5.532   4.663  -5.657
   18    HA   HYP   3           HA       HYP   3  -6.281   3.696   1.242
   19   1HB   HYP   3          1HB       HYP   3  -7.350   1.151  -0.035
   20   2HB   HYP   3          2HB       HYP   3  -7.555   1.757   1.609
   21   1HD   HYP   3          1HD       HYP   3  -8.341   3.088  -2.107
   22   2HD   HYP   3          2HD       HYP   3  -9.037   4.509  -1.293
   23    HOD  HYP   3           HOD      HYP   3  -7.375   6.739  -5.029
   24    HG   HYP   3           HG       HYP   3  -9.560   1.977  -0.274
   25    H    CYS   4           H        CYS   4  -4.118   2.899   1.554
   26    HA   CYS   4           HA       CYS   4  -2.757   2.002  -0.975
   27   1HB   CYS   4          1HB       CYS   4  -1.570   3.653   0.537
   28   2HB   CYS   4          2HB       CYS   4  -1.341   2.330   1.686
   29    H    CYS   5           H        CYS   5  -4.105   0.424   1.954
   30    HA   CYS   5           HA       CYS   5  -2.841  -2.062   0.917
   31   1HB   CYS   5          1HB       CYS   5  -4.411  -1.934   3.540
   32   2HB   CYS   5          2HB       CYS   5  -3.298  -3.149   2.951
   33    H    LEU   6           H        LEU   6  -4.203  -2.456  -0.701
   34    HA   LEU   6           HA       LEU   6  -7.134  -2.042  -0.415
   35   1HB   LEU   6          1HB       LEU   6  -5.953  -0.618  -2.277
   36   2HB   LEU   6          2HB       LEU   6  -5.588  -2.118  -3.030
   37    HG   LEU   6           HG       LEU   6  -7.814  -2.641  -3.223
   38   1HD1  LEU   6          1HD2      LEU   6  -9.002  -1.382  -1.407
   39   2HD1  LEU   6          2HD2      LEU   6  -9.715  -0.905  -2.957
   40   3HD1  LEU   6          3HD2      LEU   6  -8.538   0.170  -2.149
   41   1HD2  LEU   6          1HD1      LEU   6  -7.129   0.032  -4.495
   42   2HD2  LEU   6          2HD1      LEU   6  -6.652  -1.599  -5.059
   43   3HD2  LEU   6          3HD1      LEU   6  -8.367  -1.123  -5.110
   44    H    TYR   7           H        TYR   7  -7.910  -3.897  -0.577
   45    HA   TYR   7           HA       TYR   7  -8.354  -6.186  -0.745
   46   1HB   TYR   7          1HB       TYR   7  -5.900  -6.467  -2.495
   47   2HB   TYR   7          2HB       TYR   7  -7.326  -7.506  -2.360
   48    HD1  TYR   7           HD1      TYR   7  -5.491  -5.592  -4.555
   49    HD2  TYR   7           HD2      TYR   7  -9.558  -5.621  -3.142
   50    HE1  TYR   7           HE1      TYR   7  -6.167  -4.290  -6.484
   51    HE2  TYR   7           HE2      TYR   7 -10.227  -4.308  -5.112
   52    HH   TYR   7           HH       TYR   7  -7.849  -3.305  -7.558
   53    H    GLY   8           H        GLY   8  -6.314  -4.981   0.856
   54   1HA   GLY   8          1HA       GLY   8  -5.239  -5.594   2.944
   55   2HA   GLY   8          2HA       GLY   8  -4.832  -7.180   2.266
   56    H    LYS   9           H        LYS   9  -3.881  -5.466  -0.319
   57    HA   LYS   9           HA       LYS   9  -1.112  -5.872   0.859
   58   1HB   LYS   9          1HB       LYS   9  -2.313  -6.580  -1.928
   59   2HB   LYS   9          2HB       LYS   9  -0.683  -6.960  -1.412
   60   1HG   LYS   9          2HG       LYS   9  -1.545  -8.588   0.288
   61   2HG   LYS   9          1HG       LYS   9  -3.194  -8.126  -0.080
   62   1HD   LYS   9          1HD       LYS   9  -2.873  -8.914  -2.480
   63   2HD   LYS   9          2HD       LYS   9  -1.237  -9.390  -2.104
   64   1HE   LYS   9          2HE       LYS   9  -2.145 -11.060  -0.281
   65   2HE   LYS   9          1HE       LYS   9  -3.781 -10.577  -0.656
   66   1HZ   LYS   9          1HZ       LYS   9  -3.437 -11.361  -2.952
   67   2HZ   LYS   9          2HZ       LYS   9  -1.889 -11.818  -2.598
   68   3HZ   LYS   9          3HZ       LYS   9  -3.161 -12.564  -1.854
   69    H    CYS  10           H        CYS  10   0.355  -5.296  -0.238
   70    HA   CYS  10           HA       CYS  10   0.589  -2.414  -0.197
   71   1HB   CYS  10          1HB       CYS  10   1.849  -3.700   1.109
   72   2HB   CYS  10          2HB       CYS  10   2.482  -4.674  -0.160
   73    H    ARG  11           H        ARG  11  -0.308  -1.582  -2.051
   74    HA   ARG  11           HA       ARG  11   0.950  -1.984  -4.710
   75   1HB   ARG  11          2HB       ARG  11  -0.713  -0.147  -5.279
   76   2HB   ARG  11          1HB       ARG  11  -1.157  -1.790  -5.197
   77   1HG   ARG  11          1HG       ARG  11  -1.534  -0.076  -2.666
   78   2HG   ARG  11          2HG       ARG  11  -2.378   0.386  -4.055
   79   1HD   ARG  11          1HD       ARG  11  -3.046  -1.964  -2.332
   80   2HD   ARG  11          2HD       ARG  11  -3.964  -0.762  -3.121
   81    HE   ARG  11           HE       ARG  11  -3.462  -2.048  -5.262
   82   1HH1  ARG  11          2HH2      ARG  11  -2.604  -3.968  -2.503
   83   2HH1  ARG  11          1HH2      ARG  11  -2.393  -5.408  -3.621
   84   1HH2  ARG  11          2HH1      ARG  11  -3.458  -3.711  -6.391
   85   2HH2  ARG  11          1HH1      ARG  11  -2.839  -5.274  -5.657
   86    H    ARG  12           H        ARG  12   2.196  -0.500  -5.431
   87    HA   ARG  12           HA       ARG  12   3.310   1.672  -3.854
   88   1HB   ARG  12          1HB       ARG  12   4.280   0.960  -6.552
   89   2HB   ARG  12          2HB       ARG  12   5.153   1.941  -5.414
   90   1HG   ARG  12          1HG       ARG  12   4.513  -1.048  -5.056
   91   2HG   ARG  12          2HG       ARG  12   6.055  -0.376  -5.535
   92   1HD   ARG  12          2HD       ARG  12   6.295   0.834  -3.303
   93   2HD   ARG  12          1HD       ARG  12   4.686   0.280  -2.819
   94    HE   ARG  12           HE       ARG  12   5.959  -2.141  -3.437
   95   1HH1  ARG  12          2HH2      ARG  12   6.550   0.502  -1.128
   96   2HH1  ARG  12          1HH2      ARG  12   7.270  -0.679   0.077
   97   1HH2  ARG  12          2HH1      ARG  12   6.848  -3.398  -1.994
   98   2HH2  ARG  12          1HH1      ARG  12   7.426  -2.737  -0.383
   99    H    TYR  13           H        TYR  13   1.229   2.716  -3.933
  100    HA   TYR  13           HA       TYR  13   0.743   4.804  -6.047
  101   1HB   TYR  13          1HB       TYR  13  -0.574   4.492  -3.266
  102   2HB   TYR  13          2HB       TYR  13  -0.861   5.637  -4.470
  103    HD1  TYR  13           HD1      TYR  13  -1.160   3.758  -6.974
  104    HD2  TYR  13           HD2      TYR  13  -2.604   3.396  -2.925
  105    HE1  TYR  13           HE1      TYR  13  -3.069   2.443  -7.755
  106    HE2  TYR  13           HE2      TYR  13  -4.503   2.102  -3.731
  107    HH   TYR  13           HH       TYR  13  -4.923   1.348  -7.186
  108    HA   HYP  14           HA       HYP  14   3.672   7.423  -4.723
  109   1HB   HYP  14          1HB       HYP  14   2.720  10.064  -4.741
  110   2HB   HYP  14          2HB       HYP  14   3.087   9.123  -6.184
  111   1HD   HYP  14          1HD       HYP  14  -0.347   7.389  -5.391
  112   2HD   HYP  14          2HD       HYP  14   0.883   6.980  -6.520
  113    HOD  HYP  14           HOD      HYP  14   0.972  10.471  -6.893
  114    HG   HYP  14           HG       HYP  14   0.402   9.436  -4.918
  115    H    GLY  15           H        GLY  15   4.327   6.972  -2.768
  116   1HA   GLY  15          1HA       GLY  15   5.264   7.938  -0.625
  117   2HA   GLY  15          2HA       GLY  15   3.784   8.872  -0.401
  118    H    CYS  16           H        CYS  16   3.706   5.386  -1.304
  119    HA   CYS  16           HA       CYS  16   2.664   4.639   1.405
  120   1HB   CYS  16          1HB       CYS  16   1.113   4.427  -0.489
  121   2HB   CYS  16          2HB       CYS  16   2.257   3.538  -1.488
  122    H    SER  17           H        SER  17   5.543   4.503  -0.163
  123    HA   SER  17           HA       SER  17   6.716   1.979   0.895
  124   1HB   SER  17          1HB       SER  17   7.964   4.795   0.751
  125   2HB   SER  17          2HB       SER  17   8.839   3.327   1.196
  126    HG   SER  17           HG       SER  17   9.026   3.809  -0.991
  127    H    SER  18           H        SER  18   5.113   4.489   2.567
  128    HA   SER  18           HA       SER  18   5.776   3.249   5.184
  129   1HB   SER  18          1HB       SER  18   5.676   5.374   6.343
  130   2HB   SER  18          2HB       SER  18   6.723   5.603   4.927
  131    HG   SER  18           HG       SER  18   3.977   6.282   5.085
  132    H    ALA  19           H        ALA  19   3.629   2.764   3.117
  133    HA   ALA  19           HA       ALA  19   1.355   2.524   5.034
  134   1HB   ALA  19          1HB       ALA  19   0.786   2.319   2.681
  135   2HB   ALA  19          2HB       ALA  19   1.865   0.893   2.502
  136   3HB   ALA  19          3HB       ALA  19   0.424   0.818   3.541
  137    H    SER  20           H        SER  20   1.087   0.917   6.327
  138    HA   SER  20           HA       SER  20   3.076  -0.639   7.337
  139   1HB   SER  20          1HB       SER  20   1.430  -1.333   8.846
  140   2HB   SER  20          2HB       SER  20   1.381   0.351   8.548
  141    HG   SER  20           HG       SER  20  -0.372  -1.631   7.479
  142    H    CYS  21           H        CYS  21   0.355  -1.873   5.427
  143    HA   CYS  21           HA       CYS  21   1.156  -4.731   5.216
  144   1HB   CYS  21          2HB       CYS  21  -0.043  -4.635   2.953
  145   2HB   CYS  21          1HB       CYS  21  -0.988  -4.103   4.340
  146    H    CYS  22           H        CYS  22   2.741  -2.011   4.057
  147    HA   CYS  22           HA       CYS  22   4.501  -3.173   1.975
  148   1HB   CYS  22          1HB       CYS  22   3.924  -0.398   3.090
  149   2HB   CYS  22          2HB       CYS  22   5.436  -0.636   2.457
  150    H    GLN  23           H        GLN  23   4.683  -2.402   5.343
  151    HA   GLN  23           HA       GLN  23   7.471  -2.907   5.798
  152   1HB   GLN  23          1HB       GLN  23   5.098  -2.941   7.677
  153   2HB   GLN  23          2HB       GLN  23   6.659  -3.013   8.098
  154   1HG   GLN  23          1HG       GLN  23   5.162  -0.664   6.968
  155   2HG   GLN  23          2HG       GLN  23   6.062  -0.716   8.459
  156   1HE2  GLN  23          1HE2      GLN  23   6.209   1.281   6.010
  157   2HE2  GLN  23          2HE2      GLN  23   7.724   0.788   5.102
  158    H    ARG  24           H        ARG  24   4.720  -5.214   5.830
  159    HA   ARG  24           HA       ARG  24   6.528  -7.481   6.724
  160   1HB   ARG  24          1HB       ARG  24   5.534  -6.090   8.702
  161   2HB   ARG  24          2HB       ARG  24   3.929  -6.511   8.262
  162   1HG   ARG  24          2HG       ARG  24   4.518  -8.981   8.654
  163   2HG   ARG  24          1HG       ARG  24   6.185  -8.550   8.982
  164   1HD   ARG  24          2HD       ARG  24   3.749  -7.777  10.716
  165   2HD   ARG  24          1HD       ARG  24   4.881  -9.057  11.069
  166    HE   ARG  24           HE       ARG  24   5.322  -6.114  11.479
  167   1HH1  ARG  24          1HH1      ARG  24   6.970  -9.261  11.287
  168   2HH1  ARG  24          2HH1      ARG  24   8.395  -8.584  12.224
  169   1HH2  ARG  24          1HH2      ARG  24   6.993  -5.455  12.534
  170   2HH2  ARG  24          2HH2      ARG  24   8.405  -6.575  12.881
  171   1HN   NH2  25          1HN       NH2  25   4.031  -9.383   5.069
  172   2HN   NH2  25          2HN       NH2  25   5.587  -9.600   6.093
  Start of MODEL    9
    1   1H    HIS   1          1H        HIS   1  -3.735  10.004  -1.505
    2   2H    HIS   1          2H        HIS   1  -4.561  10.431  -2.871
    3   3H    HIS   1          3H        HIS   1  -2.909  10.380  -2.886
    4    HA   HIS   1           HA       HIS   1  -3.814   8.456  -4.043
    5   1HB   HIS   1          2HB       HIS   1  -2.623   6.688  -2.978
    6   2HB   HIS   1          1HB       HIS   1  -1.680   8.182  -3.131
    7    HD1  HIS   1           HD1      HIS   1  -3.265   5.888  -0.384
    8    HD2  HIS   1           HD2      HIS   1  -0.246   8.831  -1.110
    9    HE1  HIS   1           HE1      HIS   1  -1.599   5.952   1.560
   10    HE2  HIS   1           HE2      HIS   1   0.255   7.705   1.235
   11    HA   HYP   2           HA       HYP   2  -7.492   6.140  -2.910
   12   1HB   HYP   2          1HB       HYP   2  -5.616   3.979  -3.817
   13   2HB   HYP   2          2HB       HYP   2  -7.284   4.118  -4.419
   14   1HD   HYP   2          1HD       HYP   2  -3.993   5.580  -4.153
   15   2HD   HYP   2          2HD       HYP   2  -4.245   6.915  -5.183
   16    HOD  HYP   2           HOD      HYP   2 -10.193   3.743   0.011
   17    HG   HYP   2           HG       HYP   2  -5.221   4.863  -5.986
   18    HA   HYP   3           HA       HYP   3  -6.296   3.569   0.862
   19   1HB   HYP   3          1HB       HYP   3  -7.256   1.001  -0.442
   20   2HB   HYP   3          2HB       HYP   3  -7.588   1.645   1.168
   21   1HD   HYP   3          1HD       HYP   3  -8.110   2.931  -2.619
   22   2HD   HYP   3          2HD       HYP   3  -8.909   4.319  -1.865
   23    HOD  HYP   3           HOD      HYP   3  -7.162   6.818  -5.290
   24    HG   HYP   3           HG       HYP   3  -9.442   1.788  -0.876
   25    H    CYS   4           H        CYS   4  -4.145   2.839   1.287
   26    HA   CYS   4           HA       CYS   4  -2.629   1.849  -1.118
   27   1HB   CYS   4          1HB       CYS   4  -1.548   3.566   0.414
   28   2HB   CYS   4          2HB       CYS   4  -1.387   2.285   1.619
   29    H    CYS   5           H        CYS   5  -4.154   0.397   1.783
   30    HA   CYS   5           HA       CYS   5  -2.843  -2.153   0.995
   31   1HB   CYS   5          1HB       CYS   5  -4.443  -1.819   3.578
   32   2HB   CYS   5          2HB       CYS   5  -3.319  -3.072   3.099
   33    H    LEU   6           H        LEU   6  -4.152  -2.726  -0.574
   34    HA   LEU   6           HA       LEU   6  -7.052  -2.241  -0.498
   35   1HB   LEU   6          1HB       LEU   6  -5.777  -0.994  -2.415
   36   2HB   LEU   6          2HB       LEU   6  -5.344  -2.527  -3.029
   37    HG   LEU   6           HG       LEU   6  -7.608  -3.115  -3.217
   38   1HD1  LEU   6          1HD2      LEU   6  -8.886  -1.768  -1.529
   39   2HD1  LEU   6          2HD2      LEU   6  -9.572  -1.428  -3.117
   40   3HD1  LEU   6          3HD2      LEU   6  -8.447  -0.259  -2.371
   41   1HD2  LEU   6          1HD1      LEU   6  -8.318  -1.786  -5.158
   42   2HD2  LEU   6          2HD1      LEU   6  -6.612  -2.277  -5.163
   43   3HD2  LEU   6          3HD1      LEU   6  -7.046  -0.580  -4.740
   44    H    TYR   7           H        TYR   7  -7.816  -4.073  -0.446
   45    HA   TYR   7           HA       TYR   7  -8.317  -6.348  -0.321
   46   1HB   TYR   7          1HB       TYR   7  -5.945  -6.917  -2.098
   47   2HB   TYR   7          2HB       TYR   7  -7.414  -7.870  -1.796
   48    HD1  TYR   7           HD1      TYR   7  -5.643  -6.500  -4.307
   49    HD2  TYR   7           HD2      TYR   7  -9.563  -5.842  -2.649
   50    HE1  TYR   7           HE1      TYR   7  -6.293  -5.327  -6.326
   51    HE2  TYR   7           HE2      TYR   7 -10.189  -4.625  -4.692
   52    HH   TYR   7           HH       TYR   7  -9.565  -3.942  -6.702
   53    H    GLY   8           H        GLY   8  -6.309  -5.060   1.159
   54   1HA   GLY   8          1HA       GLY   8  -5.151  -5.527   3.252
   55   2HA   GLY   8          2HA       GLY   8  -4.742  -7.147   2.665
   56    H    LYS   9           H        LYS   9  -3.950  -5.712  -0.002
   57    HA   LYS   9           HA       LYS   9  -1.091  -5.938   0.906
   58   1HB   LYS   9          1HB       LYS   9  -2.551  -6.746  -1.737
   59   2HB   LYS   9          2HB       LYS   9  -0.869  -7.091  -1.388
   60   1HG   LYS   9          2HG       LYS   9  -1.475  -8.700   0.406
   61   2HG   LYS   9          1HG       LYS   9  -3.171  -8.261   0.280
   62   1HD   LYS   9          1HD       LYS   9  -3.194  -9.080  -2.130
   63   2HD   LYS   9          2HD       LYS   9  -1.516  -9.540  -1.988
   64   1HE   LYS   9          1HE       LYS   9  -2.138 -11.187  -0.029
   65   2HE   LYS   9          2HE       LYS   9  -3.815 -10.718  -0.169
   66   1HZ   LYS   9          1HZ       LYS   9  -3.361 -12.720  -1.415
   67   2HZ   LYS   9          2HZ       LYS   9  -3.802 -11.535  -2.479
   68   3HZ   LYS   9          3HZ       LYS   9  -2.216 -11.979  -2.347
   69    H    CYS  10           H        CYS  10   0.305  -5.329  -0.251
   70    HA   CYS  10           HA       CYS  10   0.334  -2.500  -0.085
   71   1HB   CYS  10          1HB       CYS  10   1.780  -3.693   1.053
   72   2HB   CYS  10          2HB       CYS  10   2.389  -4.582  -0.281
   73    H    ARG  11           H        ARG  11  -0.684  -1.549  -1.822
   74    HA   ARG  11           HA       ARG  11   0.100  -1.571  -4.521
   75   1HB   ARG  11          1HB       ARG  11  -1.270   0.655  -2.814
   76   2HB   ARG  11          2HB       ARG  11  -1.285   0.364  -4.537
   77   1HG   ARG  11          1HG       ARG  11  -2.429  -1.958  -3.136
   78   2HG   ARG  11          2HG       ARG  11  -3.246  -0.492  -2.690
   79   1HD   ARG  11          2HD       ARG  11  -4.306  -0.214  -4.649
   80   2HD   ARG  11          1HD       ARG  11  -2.789  -0.383  -5.561
   81    HE   ARG  11           HE       ARG  11  -3.404  -2.871  -4.575
   82   1HH1  ARG  11          1HH2      ARG  11  -4.461  -0.673  -7.151
   83   2HH1  ARG  11          2HH2      ARG  11  -4.690  -2.051  -8.341
   84   1HH2  ARG  11          2HH1      ARG  11  -3.769  -4.463  -6.059
   85   2HH2  ARG  11          1HH1      ARG  11  -4.323  -4.056  -7.760
   86    H    ARG  12           H        ARG  12   1.408  -0.332  -5.514
   87    HA   ARG  12           HA       ARG  12   3.270   1.507  -4.230
   88   1HB   ARG  12          1HB       ARG  12   3.494   0.705  -7.066
   89   2HB   ARG  12          2HB       ARG  12   4.789   1.365  -6.111
   90   1HG   ARG  12          1HG       ARG  12   3.521  -1.413  -5.742
   91   2HG   ARG  12          2HG       ARG  12   5.073  -1.069  -6.472
   92   1HD   ARG  12          2HD       ARG  12   5.973  -0.142  -4.275
   93   2HD   ARG  12          1HD       ARG  12   4.383  -0.352  -3.526
   94    HE   ARG  12           HE       ARG  12   4.978  -2.946  -4.504
   95   1HH1  ARG  12          1HH1      ARG  12   6.381  -0.709  -2.118
   96   2HH1  ARG  12          2HH1      ARG  12   6.947  -2.123  -1.096
   97   1HH2  ARG  12          1HH2      ARG  12   5.705  -4.485  -3.273
   98   2HH2  ARG  12          2HH2      ARG  12   6.589  -4.117  -1.708
   99    H    TYR  13           H        TYR  13   1.377   2.932  -3.931
  100    HA   TYR  13           HA       TYR  13   0.951   5.044  -6.054
  101   1HB   TYR  13          1HB       TYR  13  -0.384   4.737  -3.283
  102   2HB   TYR  13          2HB       TYR  13  -0.603   5.934  -4.438
  103    HD1  TYR  13           HD1      TYR  13  -2.163   3.296  -3.035
  104    HD2  TYR  13           HD2      TYR  13  -1.217   4.636  -7.019
  105    HE1  TYR  13           HE1      TYR  13  -4.025   1.995  -3.919
  106    HE2  TYR  13           HE2      TYR  13  -3.075   3.286  -7.896
  107    HH   TYR  13           HH       TYR  13  -4.754   1.922  -7.413
  108    HA   HYP  14           HA       HYP  14   3.962   7.579  -4.583
  109   1HB   HYP  14          1HB       HYP  14   3.073  10.230  -4.595
  110   2HB   HYP  14          2HB       HYP  14   3.453   9.303  -6.045
  111   1HD   HYP  14          1HD       HYP  14  -0.046   7.656  -5.356
  112   2HD   HYP  14          2HD       HYP  14   1.188   7.236  -6.480
  113    HOD  HYP  14           HOD      HYP  14   1.403  10.717  -6.795
  114    HG   HYP  14           HG       HYP  14   0.746   9.681  -4.852
  115    H    GLY  15           H        GLY  15   4.502   7.072  -2.607
  116   1HA   GLY  15          1HA       GLY  15   5.356   8.017  -0.420
  117   2HA   GLY  15          2HA       GLY  15   3.862   8.935  -0.230
  118    H    CYS  16           H        CYS  16   3.704   5.502  -1.191
  119    HA   CYS  16           HA       CYS  16   2.659   4.704   1.500
  120   1HB   CYS  16          1HB       CYS  16   1.121   4.484  -0.410
  121   2HB   CYS  16          2HB       CYS  16   2.296   3.621  -1.399
  122    H    SER  17           H        SER  17   5.551   4.585  -0.061
  123    HA   SER  17           HA       SER  17   6.746   2.059   0.946
  124   1HB   SER  17          2HB       SER  17   7.963   4.892   0.844
  125   2HB   SER  17          1HB       SER  17   8.859   3.425   1.246
  126    HG   SER  17           HG       SER  17   9.017   3.959  -0.931
  127    H    SER  18           H        SER  18   5.128   4.526   2.672
  128    HA   SER  18           HA       SER  18   5.784   3.186   5.242
  129   1HB   SER  18          1HB       SER  18   5.775   5.267   6.486
  130   2HB   SER  18          2HB       SER  18   6.808   5.518   5.061
  131    HG   SER  18           HG       SER  18   4.091   6.284   5.292
  132    H    ALA  19           H        ALA  19   3.618   2.816   3.196
  133    HA   ALA  19           HA       ALA  19   1.383   2.552   5.161
  134   1HB   ALA  19          1HB       ALA  19   1.797   0.964   2.585
  135   2HB   ALA  19          2HB       ALA  19   0.384   0.904   3.659
  136   3HB   ALA  19          3HB       ALA  19   0.749   2.408   2.805
  137    H    SER  20           H        SER  20   1.151   0.918   6.427
  138    HA   SER  20           HA       SER  20   3.157  -0.684   7.331
  139   1HB   SER  20          1HB       SER  20   1.558  -1.389   8.881
  140   2HB   SER  20          2HB       SER  20   1.522   0.302   8.623
  141    HG   SER  20           HG       SER  20  -0.358  -0.060   7.297
  142    H    CYS  21           H        CYS  21   0.349  -1.840   5.498
  143    HA   CYS  21           HA       CYS  21   1.089  -4.699   5.186
  144   1HB   CYS  21          2HB       CYS  21  -0.159  -4.523   2.967
  145   2HB   CYS  21          1HB       CYS  21  -1.056  -3.970   4.380
  146    H    CYS  22           H        CYS  22   2.668  -1.980   4.009
  147    HA   CYS  22           HA       CYS  22   4.354  -3.115   1.856
  148   1HB   CYS  22          1HB       CYS  22   3.854  -0.365   3.073
  149   2HB   CYS  22          2HB       CYS  22   5.329  -0.600   2.368
  150    H    GLN  23           H        GLN  23   4.664  -2.427   5.239
  151    HA   GLN  23           HA       GLN  23   7.457  -2.996   5.591
  152   1HB   GLN  23          1HB       GLN  23   5.145  -3.038   7.544
  153   2HB   GLN  23          2HB       GLN  23   6.717  -3.149   7.910
  154   1HG   GLN  23          1HG       GLN  23   5.224  -0.748   6.895
  155   2HG   GLN  23          2HG       GLN  23   6.176  -0.855   8.353
  156   1HE2  GLN  23          1HE2      GLN  23   6.262   1.207   5.954
  157   2HE2  GLN  23          2HE2      GLN  23   7.746   0.733   4.990
  158    H    ARG  24           H        ARG  24   4.659  -5.249   5.650
  159    HA   ARG  24           HA       ARG  24   6.452  -7.571   6.431
  160   1HB   ARG  24          1HB       ARG  24   5.522  -6.226   8.472
  161   2HB   ARG  24          2HB       ARG  24   3.902  -6.605   8.050
  162   1HG   ARG  24          1HG       ARG  24   4.456  -9.096   8.351
  163   2HG   ARG  24          2HG       ARG  24   6.135  -8.705   8.669
  164   1HD   ARG  24          2HD       ARG  24   3.738  -7.929  10.466
  165   2HD   ARG  24          1HD       ARG  24   4.856  -9.263  10.742
  166    HE   ARG  24           HE       ARG  24   6.492  -6.880  10.570
  167   1HH1  ARG  24          1HH2      ARG  24   4.004  -8.210  12.734
  168   2HH1  ARG  24          2HH2      ARG  24   4.721  -7.286  14.148
  169   1HH2  ARG  24          2HH1      ARG  24   7.223  -5.875  12.248
  170   2HH2  ARG  24          1HH1      ARG  24   6.421  -6.054  13.889
  171   1HN   NH2  25          1HN       NH2  25   3.890  -9.381   4.771
  172   2HN   NH2  25          2HN       NH2  25   5.468  -9.653   5.748
  Start of MODEL   10
    1   1H    HIS   1          1H        HIS   1  -3.743   9.987  -1.491
    2   2H    HIS   1          2H        HIS   1  -2.907  10.350  -2.869
    3   3H    HIS   1          3H        HIS   1  -4.557  10.412  -2.864
    4    HA   HIS   1           HA       HIS   1  -3.815   8.426  -4.022
    5   1HB   HIS   1          2HB       HIS   1  -2.636   6.655  -2.941
    6   2HB   HIS   1          1HB       HIS   1  -1.690   8.149  -3.090
    7    HD1  HIS   1           HD1      HIS   1  -3.275   5.842  -0.367
    8    HD2  HIS   1           HD2      HIS   1  -0.280   8.814  -1.060
    9    HE1  HIS   1           HE1      HIS   1  -1.615   5.899   1.578
   10    HE2  HIS   1           HE2      HIS   1   0.224   7.673   1.277
   11    HA   HYP   2           HA       HYP   2  -7.513   6.125  -2.887
   12   1HB   HYP   2          1HB       HYP   2  -5.637   3.960  -3.784
   13   2HB   HYP   2          2HB       HYP   2  -7.303   4.101  -4.390
   14   1HD   HYP   2          1HD       HYP   2  -4.014   5.556  -4.117
   15   2HD   HYP   2          2HD       HYP   2  -4.254   6.885  -5.159
   16    HOD  HYP   2           HOD      HYP   2  -9.688   2.730   1.204
   17    HG   HYP   2           HG       HYP   2  -5.232   4.832  -5.954
   18    HA   HYP   3           HA       HYP   3  -6.291   3.563   0.887
   19   1HB   HYP   3          1HB       HYP   3  -7.249   0.992  -0.413
   20   2HB   HYP   3          2HB       HYP   3  -7.574   1.634   1.200
   21   1HD   HYP   3          1HD       HYP   3  -8.123   2.913  -2.584
   22   2HD   HYP   3          2HD       HYP   3  -8.923   4.301  -1.828
   23    HOD  HYP   3           HOD      HYP   3  -6.258   6.759  -6.585
   24    HG   HYP   3           HG       HYP   3  -9.443   1.771  -0.830
   25    H    CYS   4           H        CYS   4  -4.133   2.845   1.296
   26    HA   CYS   4           HA       CYS   4  -2.626   1.859  -1.115
   27   1HB   CYS   4          1HB       CYS   4  -1.534   3.569   0.416
   28   2HB   CYS   4          2HB       CYS   4  -1.375   2.284   1.619
   29    H    CYS   5           H        CYS   5  -4.135   0.403   1.795
   30    HA   CYS   5           HA       CYS   5  -2.831  -2.144   0.988
   31   1HB   CYS   5          1HB       CYS   5  -4.434  -1.818   3.575
   32   2HB   CYS   5          2HB       CYS   5  -3.309  -3.070   3.095
   33    H    LEU   6           H        LEU   6  -4.138  -2.719  -0.573
   34    HA   LEU   6           HA       LEU   6  -7.037  -2.216  -0.512
   35   1HB   LEU   6          1HB       LEU   6  -5.747  -0.968  -2.413
   36   2HB   LEU   6          2HB       LEU   6  -5.310  -2.500  -3.029
   37    HG   LEU   6           HG       LEU   6  -7.573  -3.085  -3.240
   38   1HD1  LEU   6          1HD2      LEU   6  -9.533  -1.396  -3.157
   39   2HD1  LEU   6          2HD2      LEU   6  -8.863  -1.736  -1.562
   40   3HD1  LEU   6          3HD2      LEU   6  -8.415  -0.228  -2.401
   41   1HD2  LEU   6          1HD1      LEU   6  -6.552  -2.246  -5.173
   42   2HD2  LEU   6          2HD1      LEU   6  -8.256  -1.749  -5.186
   43   3HD2  LEU   6          3HD1      LEU   6  -6.984  -0.549  -4.751
   44    H    TYR   7           H        TYR   7  -7.808  -4.044  -0.463
   45    HA   TYR   7           HA       TYR   7  -8.319  -6.317  -0.336
   46   1HB   TYR   7          1HB       TYR   7  -5.955  -6.898  -2.118
   47   2HB   TYR   7          2HB       TYR   7  -7.429  -7.843  -1.813
   48    HD1  TYR   7           HD1      TYR   7  -9.566  -5.791  -2.654
   49    HD2  TYR   7           HD2      TYR   7  -5.662  -6.498  -4.332
   50    HE1  TYR   7           HE1      TYR   7 -10.183  -4.554  -4.688
   51    HE2  TYR   7           HE2      TYR   7  -6.304  -5.305  -6.344
   52    HH   TYR   7           HH       TYR   7  -9.559  -3.874  -6.699
   53    H    GLY   8           H        GLY   8  -6.306  -5.042   1.144
   54   1HA   GLY   8          1HA       GLY   8  -5.151  -5.519   3.235
   55   2HA   GLY   8          2HA       GLY   8  -4.747  -7.139   2.646
   56    H    LYS   9           H        LYS   9  -3.947  -5.708  -0.018
   57    HA   LYS   9           HA       LYS   9  -1.088  -5.937   0.893
   58   1HB   LYS   9          1HB       LYS   9  -2.548  -6.725  -1.759
   59   2HB   LYS   9          2HB       LYS   9  -0.863  -7.058  -1.414
   60   1HG   LYS   9          2HG       LYS   9  -1.465  -8.700   0.370
   61   2HG   LYS   9          1HG       LYS   9  -3.152  -8.258   0.244
   62   1HD   LYS   9          1HD       LYS   9  -2.943 -10.313  -0.900
   63   2HD   LYS   9          2HD       LYS   9  -3.262  -9.109  -2.108
   64   1HE   LYS   9          1HE       LYS   9  -0.689  -9.053  -2.712
   65   2HE   LYS   9          2HE       LYS   9  -0.376 -10.238  -1.469
   66   1HZ   LYS   9          1HZ       LYS   9  -1.857 -11.794  -2.651
   67   2HZ   LYS   9          2HZ       LYS   9  -0.628 -11.271  -3.623
   68   3HZ   LYS   9          3HZ       LYS   9  -2.154 -10.670  -3.825
   69    H    CYS  10           H        CYS  10   0.312  -5.320  -0.252
   70    HA   CYS  10           HA       CYS  10   0.342  -2.487  -0.084
   71   1HB   CYS  10          1HB       CYS  10   1.788  -3.686   1.057
   72   2HB   CYS  10          2HB       CYS  10   2.395  -4.574  -0.277
   73    H    ARG  11           H        ARG  11  -0.629  -1.492  -1.811
   74    HA   ARG  11           HA       ARG  11   0.120  -1.572  -4.516
   75   1HB   ARG  11          1HB       ARG  11  -1.221   0.654  -2.779
   76   2HB   ARG  11          2HB       ARG  11  -1.277   0.412  -4.503
   77   1HG   ARG  11          1HG       ARG  11  -2.381  -1.939  -3.107
   78   2HG   ARG  11          2HG       ARG  11  -3.216  -0.468  -2.706
   79   1HD   ARG  11          2HD       ARG  11  -4.221  -0.219  -4.701
   80   2HD   ARG  11          1HD       ARG  11  -2.688  -0.449  -5.582
   81    HE   ARG  11           HE       ARG  11  -3.385  -2.880  -4.515
   82   1HH1  ARG  11          2HH2      ARG  11  -4.322  -0.763  -7.200
   83   2HH1  ARG  11          1HH2      ARG  11  -4.542  -2.180  -8.346
   84   1HH2  ARG  11          2HH1      ARG  11  -3.735  -4.522  -5.949
   85   2HH2  ARG  11          1HH1      ARG  11  -4.230  -4.169  -7.680
   86    H    ARG  12           H        ARG  12   1.299  -0.263  -5.618
   87    HA   ARG  12           HA       ARG  12   3.290   1.537  -4.398
   88   1HB   ARG  12          2HB       ARG  12   4.495   1.446  -6.670
   89   2HB   ARG  12          1HB       ARG  12   4.379  -0.028  -5.744
   90   1HG   ARG  12          2HG       ARG  12   4.147  -0.598  -8.024
   91   2HG   ARG  12          1HG       ARG  12   2.627  -0.942  -7.236
   92   1HD   ARG  12          1HD       ARG  12   1.605   1.155  -8.190
   93   2HD   ARG  12          2HD       ARG  12   3.153   1.631  -8.917
   94    HE   ARG  12           HE       ARG  12   2.466  -1.048  -9.882
   95   1HH1  ARG  12          1HH2      ARG  12   1.285   2.290 -10.220
   96   2HH1  ARG  12          2HH2      ARG  12   0.583   1.891 -11.868
   97   1HH2  ARG  12          1HH1      ARG  12   1.635  -1.387 -11.772
   98   2HH2  ARG  12          2HH1      ARG  12   0.769  -0.051 -12.685
   99    H    TYR  13           H        TYR  13   1.440   2.917  -3.968
  100    HA   TYR  13           HA       TYR  13   0.899   5.055  -6.051
  101   1HB   TYR  13          2HB       TYR  13  -0.399   4.671  -3.276
  102   2HB   TYR  13          1HB       TYR  13  -0.635   5.905  -4.402
  103    HD1  TYR  13           HD1      TYR  13  -2.209   3.285  -3.028
  104    HD2  TYR  13           HD2      TYR  13  -1.231   4.604  -7.012
  105    HE1  TYR  13           HE1      TYR  13  -4.062   1.979  -3.919
  106    HE2  TYR  13           HE2      TYR  13  -3.081   3.249  -7.896
  107    HH   TYR  13           HH       TYR  13  -5.178   1.342  -5.738
  108    HA   HYP  14           HA       HYP  14   3.931   7.584  -4.582
  109   1HB   HYP  14          1HB       HYP  14   3.023  10.223  -4.550
  110   2HB   HYP  14          2HB       HYP  14   3.385   9.319  -6.018
  111   1HD   HYP  14          1HD       HYP  14  -0.093   7.645  -5.299
  112   2HD   HYP  14          2HD       HYP  14   1.125   7.248  -6.448
  113    HOD  HYP  14           HOD      HYP  14   1.317  10.734  -6.713
  114    HG   HYP  14           HG       HYP  14   0.696   9.665  -4.776
  115    H    GLY  15           H        GLY  15   4.514   7.069  -2.613
  116   1HA   GLY  15          1HA       GLY  15   5.378   8.005  -0.431
  117   2HA   GLY  15          2HA       GLY  15   3.884   8.920  -0.226
  118    H    CYS  16           H        CYS  16   3.707   5.496  -1.191
  119    HA   CYS  16           HA       CYS  16   2.668   4.695   1.500
  120   1HB   CYS  16          1HB       CYS  16   1.132   4.474  -0.407
  121   2HB   CYS  16          2HB       CYS  16   2.305   3.613  -1.401
  122    H    SER  17           H        SER  17   5.559   4.579  -0.060
  123    HA   SER  17           HA       SER  17   6.767   2.064   0.957
  124   1HB   SER  17          1HB       SER  17   7.964   4.907   0.861
  125   2HB   SER  17          2HB       SER  17   8.869   3.445   1.265
  126    HG   SER  17           HG       SER  17   9.032   3.983  -0.910
  127    H    SER  18           H        SER  18   5.131   4.525   2.675
  128    HA   SER  18           HA       SER  18   5.784   3.193   5.249
  129   1HB   SER  18          1HB       SER  18   5.769   5.276   6.490
  130   2HB   SER  18          2HB       SER  18   6.804   5.526   5.067
  131    HG   SER  18           HG       SER  18   4.084   6.287   5.290
  132    H    ALA  19           H        ALA  19   3.624   2.813   3.201
  133    HA   ALA  19           HA       ALA  19   1.383   2.553   5.160
  134   1HB   ALA  19          1HB       ALA  19   1.805   0.959   2.589
  135   2HB   ALA  19          2HB       ALA  19   0.389   0.901   3.660
  136   3HB   ALA  19          3HB       ALA  19   0.756   2.403   2.803
  137    H    SER  20           H        SER  20   1.151   0.921   6.431
  138    HA   SER  20           HA       SER  20   3.156  -0.680   7.339
  139   1HB   SER  20          1HB       SER  20   1.555  -1.384   8.889
  140   2HB   SER  20          2HB       SER  20   1.518   0.307   8.628
  141    HG   SER  20           HG       SER  20  -0.297  -1.629   7.580
  142    H    CYS  21           H        CYS  21   0.353  -1.838   5.502
  143    HA   CYS  21           HA       CYS  21   1.094  -4.697   5.196
  144   1HB   CYS  21          1HB       CYS  21  -0.154  -4.526   2.977
  145   2HB   CYS  21          2HB       CYS  21  -1.052  -3.969   4.387
  146    H    CYS  22           H        CYS  22   2.671  -1.976   4.015
  147    HA   CYS  22           HA       CYS  22   4.360  -3.115   1.867
  148   1HB   CYS  22          1HB       CYS  22   3.862  -0.364   3.083
  149   2HB   CYS  22          2HB       CYS  22   5.338  -0.600   2.380
  150    H    GLN  23           H        GLN  23   4.668  -2.419   5.248
  151    HA   GLN  23           HA       GLN  23   7.456  -3.009   5.610
  152   1HB   GLN  23          1HB       GLN  23   5.139  -3.035   7.558
  153   2HB   GLN  23          2HB       GLN  23   6.710  -3.147   7.926
  154   1HG   GLN  23          1HG       GLN  23   5.222  -0.747   6.904
  155   2HG   GLN  23          2HG       GLN  23   6.174  -0.852   8.362
  156   1HE2  GLN  23          1HE2      GLN  23   6.264   1.211   5.968
  157   2HE2  GLN  23          2HE2      GLN  23   7.749   0.740   5.006
  158    H    ARG  24           H        ARG  24   4.648  -5.246   5.662
  159    HA   ARG  24           HA       ARG  24   6.411  -7.569   6.524
  160   1HB   ARG  24          1HB       ARG  24   5.434  -6.195   8.518
  161   2HB   ARG  24          2HB       ARG  24   3.820  -6.538   8.035
  162   1HG   ARG  24          1HG       ARG  24   4.306  -9.052   8.371
  163   2HG   ARG  24          2HG       ARG  24   5.945  -8.638   8.849
  164   1HD   ARG  24          1HD       ARG  24   4.695  -9.026  10.864
  165   2HD   ARG  24          2HD       ARG  24   5.069  -7.320  10.829
  166    HE   ARG  24           HE       ARG  24   2.325  -8.618  10.401
  167   1HH1  ARG  24          1HH1      ARG  24   4.134  -5.574  10.772
  168   2HH1  ARG  24          2HH1      ARG  24   2.564  -4.666  11.049
  169   1HH2  ARG  24          2HH2      ARG  24   0.612  -7.482  10.728
  170   2HH2  ARG  24          1HH2      ARG  24   0.709  -5.674  11.026
  171   1HN   NH2  25          1HN       NH2  25   3.883  -9.393   4.823
  172   2HN   NH2  25          2HN       NH2  25   5.443  -9.652   5.831
  Start of MODEL   11
    1   1H    HIS   1          1H        HIS   1  -4.567  10.563  -2.529
    2   2H    HIS   1          2H        HIS   1  -2.918  10.490  -2.607
    3   3H    HIS   1          3H        HIS   1  -3.700  10.045  -1.221
    4    HA   HIS   1           HA       HIS   1  -3.894   8.651  -3.841
    5   1HB   HIS   1          2HB       HIS   1  -2.700   6.797  -2.907
    6   2HB   HIS   1          1HB       HIS   1  -1.735   8.275  -3.039
    7    HD1  HIS   1           HD1      HIS   1  -3.360   6.012  -0.257
    8    HD2  HIS   1           HD2      HIS   1  -0.143   8.719  -1.079
    9    HE1  HIS   1           HE1      HIS   1  -1.625   5.939   1.630
   10    HE2  HIS   1           HE2      HIS   1   0.350   7.542   1.243
   11    HA   HYP   2           HA       HYP   2  -7.570   6.309  -2.723
   12   1HB   HYP   2          1HB       HYP   2  -5.758   4.194  -3.822
   13   2HB   HYP   2          2HB       HYP   2  -7.441   4.393  -4.361
   14   1HD   HYP   2          1HD       HYP   2  -4.116   5.769  -4.100
   15   2HD   HYP   2          2HD       HYP   2  -4.351   7.166  -5.036
   16    HOD  HYP   2           HOD      HYP   2  -8.896   4.024   0.804
   17    HG   HYP   2           HG       HYP   2  -5.421   5.212  -5.947
   18    HA   HYP   3           HA       HYP   3  -6.369   3.599   0.906
   19   1HB   HYP   3          1HB       HYP   3  -7.314   1.056  -0.458
   20   2HB   HYP   3          2HB       HYP   3  -7.650   1.664   1.162
   21   1HD   HYP   3          1HD       HYP   3  -8.155   3.039  -2.600
   22   2HD   HYP   3          2HD       HYP   3  -8.978   4.404  -1.808
   23    HOD  HYP   3           HOD      HYP   3  -6.423   7.198  -6.392
   24    HG   HYP   3           HG       HYP   3  -9.489   1.838  -0.900
   25    H    CYS   4           H        CYS   4  -4.209   2.880   1.313
   26    HA   CYS   4           HA       CYS   4  -2.689   1.998  -1.121
   27   1HB   CYS   4          1HB       CYS   4  -1.589   3.629   0.474
   28   2HB   CYS   4          2HB       CYS   4  -1.449   2.305   1.637
   29    H    CYS   5           H        CYS   5  -4.193   0.413   1.727
   30    HA   CYS   5           HA       CYS   5  -2.875  -2.081   0.795
   31   1HB   CYS   5          1HB       CYS   5  -4.414  -1.857   3.451
   32   2HB   CYS   5          2HB       CYS   5  -3.282  -3.083   2.920
   33    H    LEU   6           H        LEU   6  -4.217  -2.688  -0.699
   34    HA   LEU   6           HA       LEU   6  -7.132  -2.268  -0.516
   35   1HB   LEU   6          1HB       LEU   6  -5.954  -0.950  -2.422
   36   2HB   LEU   6          2HB       LEU   6  -5.485  -2.454  -3.095
   37    HG   LEU   6           HG       LEU   6  -7.740  -3.079  -3.263
   38   1HD1  LEU   6          1HD2      LEU   6  -9.722  -1.418  -3.093
   39   2HD1  LEU   6          2HD2      LEU   6  -9.010  -1.785  -1.520
   40   3HD1  LEU   6          3HD2      LEU   6  -8.605  -0.253  -2.335
   41   1HD2  LEU   6          1HD1      LEU   6  -8.440  -1.616  -5.171
   42   2HD2  LEU   6          2HD1      LEU   6  -6.755  -2.174  -5.178
   43   3HD2  LEU   6          3HD1      LEU   6  -7.120  -0.487  -4.683
   44    H    TYR   7           H        TYR   7  -7.864  -4.121  -0.532
   45    HA   TYR   7           HA       TYR   7  -8.300  -6.409  -0.487
   46   1HB   TYR   7          1HB       TYR   7  -5.881  -6.857  -2.239
   47   2HB   TYR   7          2HB       TYR   7  -7.329  -7.858  -1.997
   48    HD1  TYR   7           HD1      TYR   7  -5.503  -6.160  -4.362
   49    HD2  TYR   7           HD2      TYR   7  -9.555  -6.055  -2.903
   50    HE1  TYR   7           HE1      TYR   7  -6.186  -4.978  -6.365
   51    HE2  TYR   7           HE2      TYR   7 -10.227  -4.845  -4.939
   52    HH   TYR   7           HH       TYR   7  -7.869  -4.033  -7.476
   53    H    GLY   8           H        GLY   8  -6.324  -5.080   1.041
   54   1HA   GLY   8          1HA       GLY   8  -5.192  -5.531   3.145
   55   2HA   GLY   8          2HA       GLY   8  -4.777  -7.153   2.572
   56    H    LYS   9           H        LYS   9  -3.948  -5.682  -0.094
   57    HA   LYS   9           HA       LYS   9  -1.134  -5.922   0.864
   58   1HB   LYS   9          2HB       LYS   9  -2.623  -6.564  -1.832
   59   2HB   LYS   9          1HB       LYS   9  -0.920  -6.891  -1.587
   60   1HG   LYS   9          1HG       LYS   9  -1.333  -8.673   0.002
   61   2HG   LYS   9          2HG       LYS   9  -2.964  -8.160   0.260
   62   1HD   LYS   9          2HD       LYS   9  -3.035 -10.177  -1.055
   63   2HD   LYS   9          1HD       LYS   9  -3.622  -8.884  -2.052
   64   1HE   LYS   9          1HE       LYS   9  -1.257  -8.731  -3.222
   65   2HE   LYS   9          2HE       LYS   9  -0.673 -10.017  -2.195
   66   1HZ   LYS   9          1HZ       LYS   9  -1.423 -10.859  -4.316
   67   2HZ   LYS   9          2HZ       LYS   9  -2.397 -11.484  -3.137
   68   3HZ   LYS   9          3HZ       LYS   9  -2.950 -10.265  -4.106
   69    H    CYS  10           H        CYS  10   0.280  -5.323  -0.191
   70    HA   CYS  10           HA       CYS  10   0.441  -2.445  -0.079
   71   1HB   CYS  10          1HB       CYS  10   1.783  -3.721   1.153
   72   2HB   CYS  10          2HB       CYS  10   2.401  -4.646  -0.154
   73    H    ARG  11           H        ARG  11  -0.373  -1.436  -1.860
   74    HA   ARG  11           HA       ARG  11   0.818  -1.919  -4.545
   75   1HB   ARG  11          2HB       ARG  11  -1.024  -0.335  -5.177
   76   2HB   ARG  11          1HB       ARG  11  -1.268  -2.064  -5.010
   77   1HG   ARG  11          2HG       ARG  11  -2.606  -1.621  -2.833
   78   2HG   ARG  11          1HG       ARG  11  -2.146   0.087  -2.978
   79   1HD   ARG  11          1HD       ARG  11  -4.323  -0.461  -3.656
   80   2HD   ARG  11          2HD       ARG  11  -3.448   0.259  -5.004
   81    HE   ARG  11           HE       ARG  11  -3.431  -2.712  -4.979
   82   1HH1  ARG  11          1HH2      ARG  11  -4.864   0.145  -6.515
   83   2HH1  ARG  11          2HH2      ARG  11  -5.202  -0.823  -8.037
   84   1HH2  ARG  11          2HH1      ARG  11  -3.964  -3.750  -6.723
   85   2HH2  ARG  11          1HH1      ARG  11  -4.727  -2.876  -8.144
   86    H    ARG  12           H        ARG  12   1.944  -0.461  -5.360
   87    HA   ARG  12           HA       ARG  12   3.055   1.666  -3.835
   88   1HB   ARG  12          1HB       ARG  12   4.039   0.910  -6.520
   89   2HB   ARG  12          2HB       ARG  12   4.934   1.862  -5.382
   90   1HG   ARG  12          1HG       ARG  12   4.147  -1.090  -4.979
   91   2HG   ARG  12          2HG       ARG  12   5.719  -0.502  -5.474
   92   1HD   ARG  12          2HD       ARG  12   5.990   0.761  -3.256
   93   2HD   ARG  12          1HD       ARG  12   4.382   0.212  -2.759
   94    HE   ARG  12           HE       ARG  12   5.646  -2.215  -3.375
   95   1HH1  ARG  12          1HH1      ARG  12   6.341   0.452  -1.123
   96   2HH1  ARG  12          2HH1      ARG  12   7.136  -0.714   0.049
   97   1HH2  ARG  12          1HH2      ARG  12   6.616  -3.453  -1.971
   98   2HH2  ARG  12          2HH2      ARG  12   7.280  -2.775  -0.401
   99    H    TYR  13           H        TYR  13   1.055   2.844  -3.968
  100    HA   TYR  13           HA       TYR  13   0.798   5.025  -6.028
  101   1HB   TYR  13          1HB       TYR  13  -0.527   4.785  -3.243
  102   2HB   TYR  13          2HB       TYR  13  -0.699   6.003  -4.385
  103    HD1  TYR  13           HD1      TYR  13  -1.420   4.866  -6.961
  104    HD2  TYR  13           HD2      TYR  13  -2.312   3.347  -3.030
  105    HE1  TYR  13           HE1      TYR  13  -3.385   3.682  -7.846
  106    HE2  TYR  13           HE2      TYR  13  -4.285   2.223  -3.917
  107    HH   TYR  13           HH       TYR  13  -5.173   2.461  -7.362
  108    HA   HYP  14           HA       HYP  14   3.910   7.418  -4.712
  109   1HB   HYP  14          1HB       HYP  14   3.159  10.121  -4.745
  110   2HB   HYP  14          2HB       HYP  14   3.454   9.150  -6.185
  111   1HD   HYP  14          1HD       HYP  14  -0.101   7.685  -5.363
  112   2HD   HYP  14          2HD       HYP  14   1.085   7.179  -6.504
  113    HOD  HYP  14           HOD      HYP  14   0.222   9.640  -7.127
  114    HG   HYP  14           HG       HYP  14   0.802   9.681  -4.928
  115    H    GLY  15           H        GLY  15   4.462   6.892  -2.757
  116   1HA   GLY  15          1HA       GLY  15   5.489   7.833  -0.626
  117   2HA   GLY  15          2HA       GLY  15   4.046   8.815  -0.373
  118    H    CYS  16           H        CYS  16   3.688   5.383  -1.303
  119    HA   CYS  16           HA       CYS  16   2.688   4.663   1.421
  120   1HB   CYS  16          1HB       CYS  16   1.093   4.465  -0.430
  121   2HB   CYS  16          2HB       CYS  16   2.197   3.563  -1.465
  122    H    SER  17           H        SER  17   5.536   4.422  -0.185
  123    HA   SER  17           HA       SER  17   6.690   1.927   0.921
  124   1HB   SER  17          2HB       SER  17   8.827   3.140   1.066
  125   2HB   SER  17          1HB       SER  17   8.056   3.423  -0.489
  126    HG   SER  17           HG       SER  17   8.861   5.315   0.452
  127    H    SER  18           H        SER  18   5.113   4.479   2.558
  128    HA   SER  18           HA       SER  18   5.767   3.255   5.188
  129   1HB   SER  18          1HB       SER  18   5.698   5.397   6.322
  130   2HB   SER  18          2HB       SER  18   6.743   5.594   4.900
  131    HG   SER  18           HG       SER  18   4.006   6.311   5.058
  132    H    ALA  19           H        ALA  19   3.605   2.776   3.140
  133    HA   ALA  19           HA       ALA  19   1.345   2.573   5.083
  134   1HB   ALA  19          1HB       ALA  19   0.377   0.868   3.608
  135   2HB   ALA  19          2HB       ALA  19   1.801   0.931   2.547
  136   3HB   ALA  19          3HB       ALA  19   0.731   2.365   2.740
  137    H    SER  20           H        SER  20   1.071   0.963   6.376
  138    HA   SER  20           HA       SER  20   3.054  -0.616   7.369
  139   1HB   SER  20          1HB       SER  20   1.413  -1.295   8.889
  140   2HB   SER  20          2HB       SER  20   1.380   0.391   8.595
  141    HG   SER  20           HG       SER  20  -0.403  -1.568   7.535
  142    H    CYS  21           H        CYS  21   0.302  -1.815   5.478
  143    HA   CYS  21           HA       CYS  21   1.059  -4.678   5.256
  144   1HB   CYS  21          2HB       CYS  21  -0.141  -4.585   3.017
  145   2HB   CYS  21          1HB       CYS  21  -1.074  -3.968   4.378
  146    H    CYS  22           H        CYS  22   2.674  -1.989   4.084
  147    HA   CYS  22           HA       CYS  22   4.416  -3.160   1.990
  148   1HB   CYS  22          1HB       CYS  22   3.870  -0.384   3.127
  149   2HB   CYS  22          2HB       CYS  22   5.364  -0.634   2.466
  150    H    GLN  23           H        GLN  23   4.620  -2.402   5.364
  151    HA   GLN  23           HA       GLN  23   7.409  -2.902   5.790
  152   1HB   GLN  23          1HB       GLN  23   5.063  -2.934   7.703
  153   2HB   GLN  23          2HB       GLN  23   6.635  -3.005   8.103
  154   1HG   GLN  23          2HG       GLN  23   5.134  -0.661   6.974
  155   2HG   GLN  23          1HG       GLN  23   6.038  -0.712   8.464
  156   1HE2  GLN  23          1HE2      GLN  23   6.191   1.276   6.016
  157   2HE2  GLN  23          2HE2      GLN  23   7.694   0.769   5.096
  158    H    ARG  24           H        ARG  24   4.736  -5.178   5.833
  159    HA   ARG  24           HA       ARG  24   6.511  -7.267   7.305
  160   1HB   ARG  24          1HB       ARG  24   4.438  -6.324   8.504
  161   2HB   ARG  24          2HB       ARG  24   3.423  -7.027   7.270
  162   1HG   ARG  24          1HG       ARG  24   3.450  -8.399   9.279
  163   2HG   ARG  24          2HG       ARG  24   4.014  -9.306   7.891
  164   1HD   ARG  24          2HD       ARG  24   6.423  -9.110   8.706
  165   2HD   ARG  24          1HD       ARG  24   5.886  -8.133  10.060
  166    HE   ARG  24           HE       ARG  24   4.979 -10.067  11.170
  167   1HH1  ARG  24          2HH2      ARG  24   6.053 -10.982   7.903
  168   2HH1  ARG  24          1HH2      ARG  24   5.940 -12.757   8.351
  169   1HH2  ARG  24          2HH1      ARG  24   4.887 -12.111  11.566
  170   2HH2  ARG  24          1HH1      ARG  24   5.324 -13.351  10.285
  171   1HN   NH2  25          1HN       NH2  25   7.224  -7.731   4.720
  172   2HN   NH2  25          2HN       NH2  25   6.272  -9.219   4.141
  Start of MODEL   12
    1   1H    HIS   1          1H        HIS   1  -3.916  10.074  -1.595
    2   2H    HIS   1          2H        HIS   1  -4.693  10.447  -3.004
    3   3H    HIS   1          3H        HIS   1  -3.043  10.381  -2.964
    4    HA   HIS   1           HA       HIS   1  -3.927   8.415  -4.065
    5   1HB   HIS   1          2HB       HIS   1  -2.767   6.696  -2.904
    6   2HB   HIS   1          1HB       HIS   1  -1.824   8.194  -3.048
    7    HD1  HIS   1           HD1      HIS   1  -3.391   5.834  -0.406
    8    HD2  HIS   1           HD2      HIS   1  -0.534   8.955  -0.970
    9    HE1  HIS   1           HE1      HIS   1  -1.778   5.918   1.565
   10    HE2  HIS   1           HE2      HIS   1  -0.027   7.791   1.350
   11    HA   HYP   2           HA       HYP   2  -7.654   6.138  -2.914
   12   1HB   HYP   2          1HB       HYP   2  -5.726   3.958  -3.674
   13   2HB   HYP   2          2HB       HYP   2  -7.384   4.048  -4.314
   14   1HD   HYP   2          1HD       HYP   2  -4.120   5.558  -4.067
   15   2HD   HYP   2          2HD       HYP   2  -4.374   6.844  -5.164
   16    HOD  HYP   2           HOD      HYP   2 -10.229   3.704   0.218
   17    HG   HYP   2           HG       HYP   2  -5.309   4.743  -5.880
   18    HA   HYP   3           HA       HYP   3  -6.305   3.619   0.911
   19   1HB   HYP   3          1HB       HYP   3  -7.238   1.039  -0.398
   20   2HB   HYP   3          2HB       HYP   3  -7.524   1.649   1.234
   21   1HD   HYP   3          1HD       HYP   3  -8.234   2.947  -2.508
   22   2HD   HYP   3          2HD       HYP   3  -9.044   4.315  -1.735
   23    HOD  HYP   3           HOD      HYP   3  -7.284   6.704  -5.309
   24    HG   HYP   3           HG       HYP   3  -9.479   1.775  -0.714
   25    H    CYS   4           H        CYS   4  -4.113   2.921   1.223
   26    HA   CYS   4           HA       CYS   4  -2.652   2.068  -1.244
   27   1HB   CYS   4          1HB       CYS   4  -1.457   3.566   0.404
   28   2HB   CYS   4          2HB       CYS   4  -1.397   2.193   1.520
   29    H    CYS   5           H        CYS   5  -4.040   0.453   1.701
   30    HA   CYS   5           HA       CYS   5  -2.814  -2.058   0.710
   31   1HB   CYS   5          1HB       CYS   5  -4.274  -1.787   3.417
   32   2HB   CYS   5          2HB       CYS   5  -3.167  -3.030   2.878
   33    H    LEU   6           H        LEU   6  -4.214  -2.746  -0.680
   34    HA   LEU   6           HA       LEU   6  -7.108  -2.198  -0.467
   35   1HB   LEU   6          1HB       LEU   6  -5.896  -0.988  -2.441
   36   2HB   LEU   6          2HB       LEU   6  -5.513  -2.536  -3.055
   37    HG   LEU   6           HG       LEU   6  -7.790  -3.087  -3.156
   38   1HD1  LEU   6          1HD2      LEU   6  -8.990  -1.696  -1.458
   39   2HD1  LEU   6          2HD2      LEU   6  -9.716  -1.387  -3.036
   40   3HD1  LEU   6          3HD2      LEU   6  -8.567  -0.207  -2.347
   41   1HD2  LEU   6          1HD1      LEU   6  -6.824  -2.308  -5.131
   42   2HD2  LEU   6          2HD1      LEU   6  -8.480  -1.672  -5.108
   43   3HD2  LEU   6          3HD1      LEU   6  -7.099  -0.586  -4.696
   44    H    TYR   7           H        TYR   7  -7.883  -4.014  -0.348
   45    HA   TYR   7           HA       TYR   7  -8.400  -6.280  -0.155
   46   1HB   TYR   7          1HB       TYR   7  -6.138  -6.896  -2.057
   47   2HB   TYR   7          2HB       TYR   7  -7.583  -7.837  -1.650
   48    HD1  TYR   7           HD1      TYR   7  -5.979  -6.524  -4.286
   49    HD2  TYR   7           HD2      TYR   7  -9.788  -5.827  -2.401
   50    HE1  TYR   7           HE1      TYR   7  -6.730  -5.335  -6.262
   51    HE2  TYR   7           HE2      TYR   7 -10.520  -4.598  -4.401
   52    HH   TYR   7           HH       TYR   7  -8.398  -4.214  -7.229
   53    H    GLY   8           H        GLY   8  -6.287  -4.987   1.186
   54   1HA   GLY   8          1HA       GLY   8  -5.067  -5.448   3.243
   55   2HA   GLY   8          2HA       GLY   8  -4.721  -7.084   2.676
   56    H    LYS   9           H        LYS   9  -3.971  -5.692  -0.042
   57    HA   LYS   9           HA       LYS   9  -1.112  -6.023   0.797
   58   1HB   LYS   9          2HB       LYS   9  -2.633  -6.608  -1.872
   59   2HB   LYS   9          1HB       LYS   9  -0.957  -7.023  -1.578
   60   1HG   LYS   9          2HG       LYS   9  -1.577  -8.744   0.111
   61   2HG   LYS   9          1HG       LYS   9  -3.250  -8.224   0.076
   62   1HD   LYS   9          1HD       LYS   9  -3.171 -10.212  -1.192
   63   2HD   LYS   9          2HD       LYS   9  -3.483  -8.925  -2.312
   64   1HE   LYS   9          2HE       LYS   9  -0.936  -8.938  -3.017
   65   2HE   LYS   9          1HE       LYS   9  -0.627 -10.208  -1.860
   66   1HZ   LYS   9          1HZ       LYS   9  -1.007 -11.096  -4.060
   67   2HZ   LYS   9          2HZ       LYS   9  -2.511 -10.422  -4.162
   68   3HZ   LYS   9          3HZ       LYS   9  -2.218 -11.627  -3.071
   69    H    CYS  10           H        CYS  10   0.318  -5.366  -0.209
   70    HA   CYS  10           HA       CYS  10   0.478  -2.542  -0.074
   71   1HB   CYS  10          1HB       CYS  10   1.828  -3.822   1.130
   72   2HB   CYS  10          2HB       CYS  10   2.438  -4.731  -0.185
   73    H    ARG  11           H        ARG  11  -0.429  -1.706  -1.884
   74    HA   ARG  11           HA       ARG  11   0.677  -1.809  -4.540
   75   1HB   ARG  11          2HB       ARG  11  -1.359   0.220  -3.549
   76   2HB   ARG  11          1HB       ARG  11  -0.866  -0.043  -5.159
   77   1HG   ARG  11          2HG       ARG  11  -1.464  -2.291  -5.100
   78   2HG   ARG  11          1HG       ARG  11  -2.037  -2.249  -3.411
   79   1HD   ARG  11          1HD       ARG  11  -3.783  -0.578  -3.797
   80   2HD   ARG  11          2HD       ARG  11  -3.201  -0.210  -5.414
   81    HE   ARG  11           HE       ARG  11  -3.723  -2.948  -4.580
   82   1HH1  ARG  11          2HH2      ARG  11  -4.416  -0.470  -7.018
   83   2HH1  ARG  11          1HH2      ARG  11  -4.863  -1.722  -8.282
   84   1HH2  ARG  11          1HH1      ARG  11  -4.441  -4.372  -6.123
   85   2HH2  ARG  11          2HH1      ARG  11  -4.876  -3.785  -7.806
   86    H    ARG  12           H        ARG  12   1.189  -0.058  -5.666
   87    HA   ARG  12           HA       ARG  12   3.284   1.571  -4.526
   88   1HB   ARG  12          1HB       ARG  12   4.241   1.342  -6.808
   89   2HB   ARG  12          2HB       ARG  12   3.854  -0.230  -6.187
   90   1HG   ARG  12          1HG       ARG  12   1.924   1.216  -8.100
   91   2HG   ARG  12          2HG       ARG  12   3.374   0.475  -8.732
   92   1HD   ARG  12          1HD       ARG  12   2.753  -1.761  -8.045
   93   2HD   ARG  12          2HD       ARG  12   1.509  -1.234  -6.949
   94    HE   ARG  12           HE       ARG  12   1.254  -1.597  -9.899
   95   1HH1  ARG  12          2HH2      ARG  12  -0.231   0.073  -7.130
   96   2HH1  ARG  12          1HH2      ARG  12  -1.835   0.143  -8.019
   97   1HH2  ARG  12          2HH1      ARG  12  -0.619  -1.458 -10.810
   98   2HH2  ARG  12          1HH1      ARG  12  -2.036  -0.664  -9.958
   99    H    TYR  13           H        TYR  13   1.309   2.966  -3.982
  100    HA   TYR  13           HA       TYR  13   0.822   5.189  -5.984
  101   1HB   TYR  13          1HB       TYR  13  -0.504   4.721  -3.236
  102   2HB   TYR  13          2HB       TYR  13  -0.737   5.969  -4.342
  103    HD1  TYR  13           HD1      TYR  13  -2.220   3.202  -3.084
  104    HD2  TYR  13           HD2      TYR  13  -1.334   4.797  -6.980
  105    HE1  TYR  13           HE1      TYR  13  -4.022   1.859  -4.042
  106    HE2  TYR  13           HE2      TYR  13  -3.125   3.416  -7.938
  107    HH   TYR  13           HH       TYR  13  -5.119   1.286  -5.889
  108    HA   HYP  14           HA       HYP  14   3.841   7.657  -4.511
  109   1HB   HYP  14          1HB       HYP  14   2.939  10.305  -4.345
  110   2HB   HYP  14          2HB       HYP  14   3.279   9.463  -5.856
  111   1HD   HYP  14          1HD       HYP  14  -0.184   7.752  -5.151
  112   2HD   HYP  14          2HD       HYP  14   1.022   7.395  -6.323
  113    HOD  HYP  14           HOD      HYP  14   1.512   9.531  -7.233
  114    HG   HYP  14           HG       HYP  14   0.610   9.747  -4.556
  115    H    GLY  15           H        GLY  15   4.475   7.059  -2.585
  116   1HA   GLY  15          1HA       GLY  15   5.436   7.898  -0.403
  117   2HA   GLY  15          2HA       GLY  15   3.966   8.827  -0.108
  118    H    CYS  16           H        CYS  16   3.679   5.457  -1.204
  119    HA   CYS  16           HA       CYS  16   2.667   4.574   1.464
  120   1HB   CYS  16          1HB       CYS  16   1.136   4.409  -0.440
  121   2HB   CYS  16          2HB       CYS  16   2.294   3.580  -1.467
  122    H    SER  17           H        SER  17   5.549   4.457  -0.146
  123    HA   SER  17           HA       SER  17   6.760   1.956   0.879
  124   1HB   SER  17          2HB       SER  17   8.873   3.211   1.048
  125   2HB   SER  17          1HB       SER  17   8.085   3.525  -0.491
  126    HG   SER  17           HG       SER  17   7.260   5.465   0.422
  127    H    SER  18           H        SER  18   5.177   4.451   2.599
  128    HA   SER  18           HA       SER  18   5.840   3.167   5.194
  129   1HB   SER  18          1HB       SER  18   5.799   5.279   6.382
  130   2HB   SER  18          2HB       SER  18   6.838   5.502   4.958
  131    HG   SER  18           HG       SER  18   4.111   6.243   5.152
  132    H    ALA  19           H        ALA  19   3.681   2.734   3.149
  133    HA   ALA  19           HA       ALA  19   1.412   2.523   5.075
  134   1HB   ALA  19          1HB       ALA  19   0.822   2.325   2.713
  135   2HB   ALA  19          2HB       ALA  19   0.454   0.830   3.582
  136   3HB   ALA  19          3HB       ALA  19   1.887   0.889   2.534
  137    H    SER  20           H        SER  20   1.161   0.919   6.378
  138    HA   SER  20           HA       SER  20   3.148  -0.664   7.347
  139   1HB   SER  20          1HB       SER  20   1.522  -1.346   8.880
  140   2HB   SER  20          2HB       SER  20   1.487   0.341   8.591
  141    HG   SER  20           HG       SER  20  -0.368  -0.049   7.237
  142    H    CYS  21           H        CYS  21   0.390  -1.854   5.478
  143    HA   CYS  21           HA       CYS  21   1.112  -4.721   5.237
  144   1HB   CYS  21          2HB       CYS  21  -0.087  -4.616   3.014
  145   2HB   CYS  21          1HB       CYS  21  -1.011  -3.945   4.356
  146    H    CYS  22           H        CYS  22   2.730  -2.034   4.037
  147    HA   CYS  22           HA       CYS  22   4.475  -3.223   1.962
  148   1HB   CYS  22          1HB       CYS  22   3.936  -0.441   3.092
  149   2HB   CYS  22          2HB       CYS  22   5.427  -0.689   2.430
  150    H    GLN  23           H        GLN  23   4.690  -2.461   5.324
  151    HA   GLN  23           HA       GLN  23   7.484  -3.004   5.756
  152   1HB   GLN  23          1HB       GLN  23   5.130  -3.003   7.659
  153   2HB   GLN  23          2HB       GLN  23   6.694  -3.102   8.060
  154   1HG   GLN  23          2HG       GLN  23   5.223  -0.726   6.954
  155   2HG   GLN  23          1HG       GLN  23   6.141  -0.796   8.435
  156   1HE2  GLN  23          1HE2      GLN  23   6.283   1.200   5.984
  157   2HE2  GLN  23          2HE2      GLN  23   7.779   0.691   5.056
  158    H    ARG  24           H        ARG  24   4.686  -5.264   5.814
  159    HA   ARG  24           HA       ARG  24   6.469  -7.562   6.647
  160   1HB   ARG  24          1HB       ARG  24   5.552  -6.158   8.670
  161   2HB   ARG  24          2HB       ARG  24   3.939  -6.554   8.275
  162   1HG   ARG  24          2HG       ARG  24   4.648  -8.004  10.078
  163   2HG   ARG  24          1HG       ARG  24   4.450  -9.016   8.666
  164   1HD   ARG  24          2HD       ARG  24   6.438  -9.733   9.884
  165   2HD   ARG  24          1HD       ARG  24   6.941  -9.095   8.320
  166    HE   ARG  24           HE       ARG  24   7.065  -6.989  10.418
  167   1HH1  ARG  24          1HH1      ARG  24   8.855  -9.800   9.180
  168   2HH1  ARG  24          2HH1      ARG  24  10.422  -9.109   9.838
  169   1HH2  ARG  24          2HH2      ARG  24   8.903  -6.298  11.123
  170   2HH2  ARG  24          1HH2      ARG  24  10.445  -7.259  10.864
  171   1HN   NH2  25          1HN       NH2  25   3.884  -9.420   5.081
  172   2HN   NH2  25          2HN       NH2  25   5.460  -9.669   6.066
  Start of MODEL   13
    1   1H    HIS   1          1H        HIS   1  -4.830  10.572  -3.105
    2   2H    HIS   1          2H        HIS   1  -4.037  10.159  -1.716
    3   3H    HIS   1          3H        HIS   1  -3.178  10.540  -3.075
    4    HA   HIS   1           HA       HIS   1  -4.028   8.606  -4.250
    5   1HB   HIS   1          2HB       HIS   1  -2.864   6.832  -3.119
    6   2HB   HIS   1          1HB       HIS   1  -1.917   8.321  -3.296
    7    HD1  HIS   1           HD1      HIS   1  -3.492   6.055  -0.539
    8    HD2  HIS   1           HD2      HIS   1  -0.625   9.165  -1.209
    9    HE1  HIS   1           HE1      HIS   1  -1.942   6.288   1.484
   10    HE2  HIS   1           HE2      HIS   1  -0.180   8.145   1.196
   11    HA   HYP   2           HA       HYP   2  -7.682   6.190  -3.147
   12   1HB   HYP   2          1HB       HYP   2  -5.759   4.100  -4.100
   13   2HB   HYP   2          2HB       HYP   2  -7.428   4.221  -4.703
   14   1HD   HYP   2          1HD       HYP   2  -4.171   5.720  -4.371
   15   2HD   HYP   2          2HD       HYP   2  -4.402   7.059  -5.392
   16    HOD  HYP   2           HOD      HYP   2  -8.982   3.991   0.444
   17    HG   HYP   2           HG       HYP   2  -5.369   5.030  -6.244
   18    HA   HYP   3           HA       HYP   3  -6.568   3.735   0.660
   19   1HB   HYP   3          1HB       HYP   3  -7.202   1.083  -0.683
   20   2HB   HYP   3          2HB       HYP   3  -7.675   1.668   0.913
   21   1HD   HYP   3          1HD       HYP   3  -8.109   2.908  -2.896
   22   2HD   HYP   3          2HD       HYP   3  -9.017   4.263  -2.178
   23    HOD  HYP   3           HOD      HYP   3  -7.523   5.813  -6.639
   24    HG   HYP   3           HG       HYP   3  -9.442   1.721  -1.186
   25    H    CYS   4           H        CYS   4  -4.480   3.113   1.385
   26    HA   CYS   4           HA       CYS   4  -2.405   2.581  -0.715
   27   1HB   CYS   4          1HB       CYS   4  -1.636   4.014   1.100
   28   2HB   CYS   4          2HB       CYS   4  -2.227   2.981   2.330
   29    H    CYS   5           H        CYS   5  -4.197   0.622   1.746
   30    HA   CYS   5           HA       CYS   5  -2.735  -1.762   0.694
   31   1HB   CYS   5          1HB       CYS   5  -4.296  -1.673   3.364
   32   2HB   CYS   5          2HB       CYS   5  -3.144  -2.870   2.811
   33    H    LEU   6           H        LEU   6  -4.048  -2.533  -0.776
   34    HA   LEU   6           HA       LEU   6  -6.961  -2.083  -0.680
   35   1HB   LEU   6          1HB       LEU   6  -5.765  -0.899  -2.635
   36   2HB   LEU   6          2HB       LEU   6  -5.255  -2.439  -3.194
   37    HG   LEU   6           HG       LEU   6  -7.485  -3.114  -3.398
   38   1HD1  LEU   6          1HD2      LEU   6  -8.839  -1.805  -1.767
   39   2HD1  LEU   6          2HD2      LEU   6  -8.465  -0.290  -2.633
   40   3HD1  LEU   6          3HD2      LEU   6  -9.513  -1.532  -3.375
   41   1HD2  LEU   6          1HD1      LEU   6  -6.888  -0.583  -4.936
   42   2HD2  LEU   6          2HD1      LEU   6  -6.475  -2.284  -5.337
   43   3HD2  LEU   6          3HD1      LEU   6  -8.169  -1.765  -5.398
   44    H    TYR   7           H        TYR   7  -7.707  -3.918  -0.572
   45    HA   TYR   7           HA       TYR   7  -8.213  -6.183  -0.433
   46   1HB   TYR   7          1HB       TYR   7  -5.751  -6.809  -2.071
   47   2HB   TYR   7          2HB       TYR   7  -7.231  -7.752  -1.809
   48    HD1  TYR   7           HD1      TYR   7  -5.297  -6.192  -4.211
   49    HD2  TYR   7           HD2      TYR   7  -9.400  -6.034  -2.909
   50    HE1  TYR   7           HE1      TYR   7  -5.916  -5.145  -6.310
   51    HE2  TYR   7           HE2      TYR   7 -10.007  -4.963  -5.042
   52    HH   TYR   7           HH       TYR   7  -7.564  -4.291  -7.539
   53    H    GLY   8           H        GLY   8  -6.201  -4.818   1.069
   54   1HA   GLY   8          1HA       GLY   8  -5.145  -5.264   3.232
   55   2HA   GLY   8          2HA       GLY   8  -4.767  -6.904   2.693
   56    H    LYS   9           H        LYS   9  -3.869  -5.466   0.013
   57    HA   LYS   9           HA       LYS   9  -1.068  -5.768   0.976
   58   1HB   LYS   9          1HB       LYS   9  -2.590  -6.470  -1.687
   59   2HB   LYS   9          2HB       LYS   9  -0.897  -6.836  -1.435
   60   1HG   LYS   9          1HG       LYS   9  -1.356  -8.547   0.219
   61   2HG   LYS   9          2HG       LYS   9  -2.971  -7.979   0.460
   62   1HD   LYS   9          1HD       LYS   9  -3.114 -10.033  -0.783
   63   2HD   LYS   9          2HD       LYS   9  -3.654  -8.756  -1.827
   64   1HE   LYS   9          1HE       LYS   9  -1.283  -8.729  -2.996
   65   2HE   LYS   9          2HE       LYS   9  -0.747  -9.998  -1.923
   66   1HZ   LYS   9          1HZ       LYS   9  -3.029 -10.231  -3.830
   67   2HZ   LYS   9          2HZ       LYS   9  -2.521 -11.434  -2.817
   68   3HZ   LYS   9          3HZ       LYS   9  -1.524 -10.887  -4.015
   69    H    CYS  10           H        CYS  10   0.334  -5.229  -0.123
   70    HA   CYS  10           HA       CYS  10   0.524  -2.355  -0.104
   71   1HB   CYS  10          1HB       CYS  10   1.837  -3.606   1.186
   72   2HB   CYS  10          2HB       CYS  10   2.467  -4.576  -0.092
   73    H    ARG  11           H        ARG  11  -0.191  -1.324  -1.926
   74    HA   ARG  11           HA       ARG  11   1.057  -1.902  -4.561
   75   1HB   ARG  11          2HB       ARG  11  -0.848  -0.461  -5.293
   76   2HB   ARG  11          1HB       ARG  11  -1.037  -2.178  -4.980
   77   1HG   ARG  11          2HG       ARG  11  -2.441  -1.613  -2.894
   78   2HG   ARG  11          1HG       ARG  11  -1.968   0.084  -3.093
   79   1HD   ARG  11          1HD       ARG  11  -4.117  -0.450  -3.856
   80   2HD   ARG  11          2HD       ARG  11  -3.168   0.168  -5.210
   81    HE   ARG  11           HE       ARG  11  -3.224  -2.799  -5.005
   82   1HH1  ARG  11          2HH1      ARG  11  -4.502  -0.005  -6.775
   83   2HH1  ARG  11          1HH1      ARG  11  -4.793  -1.055  -8.252
   84   1HH2  ARG  11          1HH2      ARG  11  -3.706  -3.927  -6.703
   85   2HH2  ARG  11          2HH2      ARG  11  -4.373  -3.123  -8.212
   86    H    ARG  12           H        ARG  12   2.010  -0.365  -5.585
   87    HA   ARG  12           HA       ARG  12   3.207   1.719  -4.256
   88   1HB   ARG  12          1HB       ARG  12   4.698   1.641  -6.203
   89   2HB   ARG  12          2HB       ARG  12   4.353   0.036  -5.675
   90   1HG   ARG  12          1HG       ARG  12   3.045   1.372  -8.144
   91   2HG   ARG  12          2HG       ARG  12   4.541   0.472  -8.181
   92   1HD   ARG  12          2HD       ARG  12   3.273  -1.630  -7.292
   93   2HD   ARG  12          1HD       ARG  12   1.775  -0.692  -7.418
   94    HE   ARG  12           HE       ARG  12   3.085  -0.512  -9.987
   95   1HH1  ARG  12          2HH2      ARG  12   1.452  -2.951  -7.980
   96   2HH1  ARG  12          1HH2      ARG  12   0.945  -3.876  -9.481
   97   1HH2  ARG  12          1HH1      ARG  12   2.462  -1.656 -11.634
   98   2HH2  ARG  12          2HH1      ARG  12   1.481  -3.190 -11.410
   99    H    TYR  13           H        TYR  13   1.052   2.853  -4.136
  100    HA   TYR  13           HA       TYR  13   0.796   5.179  -6.037
  101   1HB   TYR  13          1HB       TYR  13  -0.621   4.839  -3.311
  102   2HB   TYR  13          2HB       TYR  13  -0.792   6.007  -4.478
  103    HD1  TYR  13           HD1      TYR  13  -1.384   4.730  -7.000
  104    HD2  TYR  13           HD2      TYR  13  -2.337   3.309  -3.053
  105    HE1  TYR  13           HE1      TYR  13  -3.296   3.459  -7.912
  106    HE2  TYR  13           HE2      TYR  13  -4.254   2.092  -3.966
  107    HH   TYR  13           HH       TYR  13  -5.057   2.190  -7.432
  108    HA   HYP  14           HA       HYP  14   3.856   7.474  -4.374
  109   1HB   HYP  14          1HB       HYP  14   3.062  10.162  -4.155
  110   2HB   HYP  14          2HB       HYP  14   3.456   9.358  -5.674
  111   1HD   HYP  14          1HD       HYP  14  -0.112   7.775  -5.213
  112   2HD   HYP  14          2HD       HYP  14   1.143   7.389  -6.325
  113    HOD  HYP  14           HOD      HYP  14   1.476  10.879  -6.360
  114    HG   HYP  14           HG       HYP  14   0.731   9.718  -4.523
  115    H    GLY  15           H        GLY  15   4.346   6.766  -2.467
  116   1HA   GLY  15          1HA       GLY  15   5.258   7.388  -0.191
  117   2HA   GLY  15          2HA       GLY  15   3.878   8.456   0.078
  118    H    CYS  16           H        CYS  16   3.271   5.231  -1.148
  119    HA   CYS  16           HA       CYS  16   2.136   4.253   1.461
  120   1HB   CYS  16          1HB       CYS  16   0.661   4.302  -0.401
  121   2HB   CYS  16          2HB       CYS  16   1.782   3.536  -1.550
  122    H    SER  17           H        SER  17   5.032   3.891  -0.290
  123    HA   SER  17           HA       SER  17   5.908   1.261   0.765
  124   1HB   SER  17          2HB       SER  17   7.218   2.607  -0.922
  125   2HB   SER  17          1HB       SER  17   7.595   3.803   0.325
  126    HG   SER  17           HG       SER  17   8.559   2.095   1.521
  127    H    SER  18           H        SER  18   5.178   4.246   2.425
  128    HA   SER  18           HA       SER  18   6.270   3.284   5.003
  129   1HB   SER  18          1HB       SER  18   6.097   5.544   5.874
  130   2HB   SER  18          2HB       SER  18   6.979   5.592   4.340
  131    HG   SER  18           HG       SER  18   5.021   6.188   3.320
  132    H    ALA  19           H        ALA  19   3.554   2.826   3.332
  133    HA   ALA  19           HA       ALA  19   1.663   2.671   5.604
  134   1HB   ALA  19          1HB       ALA  19   0.973   2.744   3.244
  135   2HB   ALA  19          2HB       ALA  19   0.333   1.314   4.079
  136   3HB   ALA  19          3HB       ALA  19   1.690   1.122   2.961
  137    H    SER  20           H        SER  20   1.192   0.945   6.663
  138    HA   SER  20           HA       SER  20   3.144  -0.731   7.546
  139   1HB   SER  20          1HB       SER  20   1.506  -1.443   9.068
  140   2HB   SER  20          2HB       SER  20   1.515   0.256   8.852
  141    HG   SER  20           HG       SER  20  -0.356  -0.023   7.497
  142    H    CYS  21           H        CYS  21   0.346  -1.748   5.627
  143    HA   CYS  21           HA       CYS  21   0.971  -4.637   5.305
  144   1HB   CYS  21          2HB       CYS  21  -0.215  -4.437   3.091
  145   2HB   CYS  21          1HB       CYS  21  -1.122  -3.751   4.438
  146    H    CYS  22           H        CYS  22   2.695  -1.995   4.227
  147    HA   CYS  22           HA       CYS  22   4.349  -3.153   2.069
  148   1HB   CYS  22          1HB       CYS  22   3.872  -0.362   3.245
  149   2HB   CYS  22          2HB       CYS  22   5.334  -0.637   2.556
  150    H    GLN  23           H        GLN  23   4.650  -2.422   5.435
  151    HA   GLN  23           HA       GLN  23   7.423  -2.959   5.784
  152   1HB   GLN  23          1HB       GLN  23   5.143  -3.047   7.761
  153   2HB   GLN  23          2HB       GLN  23   6.733  -3.155   8.103
  154   1HG   GLN  23          2HG       GLN  23   5.223  -0.762   7.058
  155   2HG   GLN  23          1HG       GLN  23   6.143  -0.840   8.532
  156   1HE2  GLN  23          1HE2      GLN  23   6.279   1.196   6.106
  157   2HE2  GLN  23          2HE2      GLN  23   7.736   0.641   5.140
  158    H    ARG  24           H        ARG  24   4.736  -5.257   5.948
  159    HA   ARG  24           HA       ARG  24   4.669  -7.697   6.006
  160   1HB   ARG  24          1HB       ARG  24   4.849  -6.793   3.662
  161   2HB   ARG  24          2HB       ARG  24   6.569  -6.653   3.818
  162   1HG   ARG  24          1HG       ARG  24   6.782  -9.145   3.635
  163   2HG   ARG  24          2HG       ARG  24   5.058  -9.351   3.896
  164   1HD   ARG  24          1HD       ARG  24   5.640  -9.707   1.537
  165   2HD   ARG  24          2HD       ARG  24   4.521  -8.378   1.679
  166    HE   ARG  24           HE       ARG  24   7.482  -8.211   0.929
  167   1HH1  ARG  24          1HH1      ARG  24   4.434  -6.419   1.348
  168   2HH1  ARG  24          2HH1      ARG  24   5.141  -4.988   0.444
  169   1HH2  ARG  24          1HH2      ARG  24   8.174  -6.525  -0.080
  170   2HH2  ARG  24          2HH2      ARG  24   7.112  -5.046  -0.307
  171   1HN   NH2  25          1HN       NH2  25   6.199  -7.511   8.335
  172   2HN   NH2  25          2HN       NH2  25   7.650  -8.625   8.108