*HEADER   LEADER PEPTIDE                          21-JAN-98   2MLP    
*TITLE    MICROCIN LEADER PEPTIDE FROM E. COLI, NMR, 25 STRUCTURES    
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: MCBA PROPEPTIDE;                                 
*COMPND  3 CHAIN: NULL;                                               
*COMPND  4 FRAGMENT: LEADER PEPTIDE;                                  
*COMPND  5 ENGINEERED: YES                                            
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 SYNTHETIC: YES;                                            
*SOURCE  3 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;                     
*SOURCE  4 STRAIN: ZK4;                                               
*SOURCE  5 PLASMID: PPY113                                            
*KEYWDS   LEADER PEPTIDE, PROPEPTIDE, ANTIBIOTIC                      
*EXPDTA   NMR, 25 STRUCTURES                                          
*AUTHOR   S.KIM,R.SINHA ROY,C.T.WALSH,J.D.BALEJA                      
*REVDAT  1   22-JUL-98  2MLP   0                                      
 
!BIOSYM restraint 1
!
#remote_prochiral_center
!
#NOE_distance
1:METN_1:HA       1:METN_1:HB*         1.900  4.100  3.250  1.00  1.00 1000.000  0.00
1:METN_1:HA       1:METN_1:HG*         1.900  5.600  5.00  1.00  1.00 1000.000  0.00
1:METN_1:HB*      1:METN_1:HG*         1.900  4.700  3.25  1.00  1.00 1000.000  0.00
1:GLU-_2:HN      1:GLU-_2:HA         1.900  4.500  4.00  1.00  1.00 1000.000  0.00
1:GLU-_2:HA      1:GLU-_2:HB*        1.900  4.100  3.25  1.00  1.00 1000.000  0.00
1:GLU-_2:HA      1:GLU-_2:HG*        1.900  4.35   3.75  1.00  1.00 1000.000  0.00
1:GLU-_2:HB*     1:GLU-_2:HG*        1.900  4.0    2.80  1.00  1.00 1000.000  0.00
1:LEU_3:HN      1:LEU_3:HA         1.900  2.75   2.35  1.00  1.00 1000.000  0.00
1:LEU_3:HN      1:LEU_3:HB*        1.900  3.55   2.35  1.00  1.00 1000.000  0.00
1:LEU_3:HN      1:LEU_3:HD*        1.900  4.35   3.75  1.00  1.00 1000.000  0.00
1:LEU_3:HN      1:LYS+_4:HN         1.900  3.35   2.80  1.00  1.00 1000.000  0.00
1:LEU_3:HA      1:LEU_3:HB*        1.900  3.00   2.40  1.00  1.00 1000.000  0.00
1:LEU_3:HA      1:LEU_3:HD*        1.900  3.60   3.00  1.00  1.00 1000.000  0.00
1:LEU_3:HB*     1:LEU_3:HD*        1.900  3.70   2.50  1.00  1.00 1000.000  0.00
1:LYS+_4:HN      1:LYS+_4:HA        1.900  2.60   2.30  1.00  1.00 1000.000  0.00
1:LYS+_4:HN      1:LYS+_4:HB*       1.900  3.85   3.25  1.00  1.00 1000.000  0.00
1:LYS+_4:HA      1:LYS+_4:HB*       1.900  3.30   2.70  1.00  1.00 1000.000  0.00
1:LYS+_4:HA      1:LYS+_4:HG*       1.900  3.10   2.50  1.00  1.00 1000.000  0.00
1:LYS+_4:HA      1:LYS+_4:HE*       1.900  5.10   4.50  1.00  1.00 1000.000  0.00
1:LYS+_4:HB*     1:LYS+_4:HE*       1.900  6.20   5.00  1.00  1.00 1000.000  0.00
1:LYS+_4:HG*     1:LYS+_4:HE*       1.900  4.20   3.00  1.00  1.00 1000.000  0.00
1:LYS+_4:HD*     1:LYS+_4:HE*       1.900  3.60   2.40  1.00  1.00 1000.000  0.00
1:LYS+_4:HA      1:GLU-_7:HB*       1.900  4.10   3.50  1.00  1.00 1000.000  0.00
1:ALA_5:HN      1:ALA_5:HA       1.900  2.90   2.40  1.00  1.00 1000.000  0.00
1:ALA_5:HN      1:ALA_5:HB*      1.900  3.00   2.40  1.00  1.00 1000.000  0.00
1:ALA_5:HN      1:SER_6:HN       1.900  2.90   2.50  1.00  1.00 1000.000  0.00
1:ALA_5:HA      1:ALA_5:HB*      1.900  3.00   2.40  1.00  1.00 1000.000  0.00
1:ALA_5:HA      1:SER_6:HN      1.900  3.60   3.25  1.00  1.00 1000.000  0.00
1:ALA_5:HA      1:SER_6:HA      1.900  4.60   4.00  1.00  1.00 1000.000  0.00
1:ALA_5:HA      1:PHE_8:HA      1.900  3.90   3.50  1.00  1.00 1000.000  0.00
1:ALA_5:HA      1:PHE_8:HB*     1.900  3.45   2.85  1.00  1.00 1000.000  0.00
1:ALA_5:HB*     1:SER_6:HN      1.900  3.45   2.85  1.00  1.00 1000.000  0.00
1:ALA_5:HB*     1:PHE_8:HB*     1.900  4.70   3.50  1.00  1.00 1000.000  0.00
1:SER_6:HN      1:SER_6:HA      1.900  3.20   2.70  1.00  1.00 1000.000  0.00
1:SER_6:HN      1:SER_6:HB*     1.900  3.85   3.25  1.00  1.00 1000.000  0.00
1:SER_6:HN      1:GLU-_7:HN      1.900  3.55   3.00  1.00  1.00 1000.000  0.00
1:SER_6:HA      1:SER_6:HB*     1.900  3.00   2.40  1.00  1.00 1000.000  0.00
1:SER_6:HA      1:GLU-_7:HG*     1.900  4.60   4.00  1.00  1.00 1000.000  0.00
1:GLU-_7:HN      1:GLU-_7:HA      1.900  3.20   2.80  1.00  1.00 1000.000  0.00
1:GLU-_7:HN      1:GLU-_7:HB*     1.900  3.30   2.70  1.00  1.00 1000.000  0.00
1:GLU-_7:HN      1:GLU-_7:HG*     1.900  3.60   3.00  1.00  1.00 1000.000  0.00
1:GLU-_7:HN      1:PHE_8:HN      1.900  3.60   3.25  1.00  1.00 1000.000  0.00
1:GLU-_7:HA      1:PHE_8:HN      1.900  3.30   2.80  1.00  1.00 1000.000  0.00
1:GLU-_7:HA      1:GLU-_7:HB*     1.900  2.95   2.35  1.00  1.00 1000.000  0.00
1:GLU-_7:HA      1:GLU-_7:HG*     1.900  3.05   2.45  1.00  1.00 1000.000  0.00
1:GLU-_7:HA      1:VAL_10:HG*     1.900  3.00   2.50  1.00  1.00 1000.000  0.00
1:GLU-_7:HB*     1:GLU-_7:HG*     1.900  3.70   2.50  1.00  1.00 1000.000  0.00
1:GLU-_7:HB*     1:LYS+_4:HG*     1.900  5.70   4.50  1.00  1.00 1000.000  0.00
1:GLU-_7:HG*     1:LYS+_4:HG*     1.900  4.70   3.50  1.00  1.00 1000.000  0.00

1:PHE_8:HN      1:PHE_8:HA     1.900  3.00   2.70  1.00  1.00 1000.000  0.00
1:PHE_8:HN      1:PHE_8:HB*    1.900  3.00   2.40  1.00  1.00 1000.000  0.00
1:PHE_8:HN      1:GLY_9:HN     1.900  3.10   2.70  1.00  1.00 1000.000  0.00
1:PHE_8:HA      1:GLY_9:HN     1.900  3.40   2.90  1.00  1.00 1000.000  0.00
1:PHE_8:HB*     1:GLY_9:HN     1.900  3.30   2.70  1.00  1.00 1000.000  0.00
1:PHE_8:HA      1:PHE_8:HB*    1.900  2.80   2.20  1.00  1.00 1000.000  0.00
1:PHE_8:HA      1:VAL_11:HB*    1.900  3.00   2.40  1.00  1.00 1000.000  0.00
1:PHE_8:HA      1:VAL_11:X    1.900  4.60   4.00  1.00  1.00 1000.000  0.00
1:PHE_8:HA      1:VAL_11:X1    1.900  3.20   2.50  1.00  1.00 1000.000  0.00
1:PHE_8:HB*     1:VAL_11:HB*    1.900  4.80   3.60  1.00  1.00 1000.000  0.00
1:PHE_8:HB*     1:VAL_11:X1    1.900  5.20   4.00  1.00  1.00 1000.000  0.00
1:PHE_8:HB*     1:LEU_12:HG*    1.900  5.20   4.00  1.00  1.00 1000.000  0.00
1:PHE_8:HB*     1:GLY_9:HA1      1.900  4.60   4.00  1.00  1.00 1000.000  0.00
1:PHE_8:HB*     1:GLY_9:HA2      1.900  4.60   4.00  1.00  1.00 1000.000  0.00
1:PHE_8:X     1:PHE_8:HA      1.900  5.00   2.70  1.00  1.00 1000.000  0.00
1:PHE_8:X     1:PHE_8:HB*     1.900  4.60   2.30  1.00  1.00 1000.000  0.00
1:PHE_8:X     1:VAL_11:X     1.900  5.55   3.25  1.00  1.00 1000.000  0.00
1:PHE_8:X     1:VAL_11:X1     1.900  6.35   4.05  1.00  1.00 1000.000  0.00
1:PHE_8:X     1:LEU_12:HD*     1.900  5.30   3.00  1.00  1.00 1000.000  0.00
1:GLY_9:HN     1:GLY_9:HA1    1.900  3.00   2.40  1.00  1.00 1000.000  0.00
1:GLY_9:HN     1:GLY_9:HA2    1.900  3.00   2.40  1.00  1.00 1000.000  0.00
1:GLY_9:HN     1:VAL_10:HN     1.900  3.15   2.70  1.00  1.00 1000.000  0.00
1:GLY_9:HA1    1:VAL_10:HN     1.900  3.85   3.25  1.00  1.00 1000.000  0.00
1:GLY_9:HA2    1:VAL_10:HN     1.900  3.85   3.25  1.00  1.00 1000.000  0.00
1:GLY_9:HA1    1:LEU_12:HB*    1.900  4.60   3.40  1.00  1.00 1000.000  0.00
1:GLY_9:HA2    1:LEU_12:HB*    1.900  4.60   3.40  1.00  1.00 1000.000  0.00
1:GLY_9:HA1    1:LEU_12:HG*    1.900  4.90   3.70  1.00  1.00 1000.000  0.00
1:GLY_9:HA2    1:LEU_12:HG*    1.900  4.90   3.70  1.00  1.00 1000.000  0.00
1:GLY_9:HA1    1:LEU_12:HD*    1.900  4.20   3.00  1.00  1.00 1000.000  0.00
1:GLY_9:HA2    1:LEU_12:HD*    1.900  4.20   3.00  1.00  1.00 1000.000  0.00
1:VAL_10:HN    1:VAL_10:HA     1.900  2.90   2.50  1.00  1.00 1000.000  0.00
1:VAL_10:HN    1:VAL_10:HB*    1.900  3.20   2.60  1.00  1.00 1000.000  0.00
1:VAL_10:HN    1:VAL_10:HG*    1.900  3.30   2.70  1.00  1.00 1000.000  0.00
1:VAL_10:HN    1:VAL_11:HN     1.900  3.00   2.60  1.00  1.00 1000.000  0.00
1:VAL_10:HA    1:VAL_11:HN     1.900  3.47   3.00  1.00  1.00 1000.000  0.00
1:VAL_10:HA    1:VAL_10:HB*    1.900  3.00   2.40  1.00  1.00 1000.000  0.00
1:VAL_10:HA    1:VAL_10:HG*    1.900  3.10   2.50  1.00  1.00 1000.000  0.00
1:VAL_10:HA    1:SER_13:HB*    1.900  4.10   3.50  1.00  1.00 1000.000  0.00
1:VAL_10:HB*   1:VAL_11:HN     1.900  3.45   2.85  1.00  1.00 1000.000  0.00
1:VAL_10:HB*   1:VAL_10:HG*    1.900  3.50   2.30  1.00  1.00 1000.000  0.00
1:VAL_11:HN    1:VAL_11:HA     1.900  2.90   2.50  1.00  1.00 1000.000  0.00
1:VAL_11:HN    1:VAL_11:HB*    1.900  3.10   2.50  1.00  1.00 1000.000  0.00
1:VAL_11:HN    1:VAL_11:X    1.900  5.20   3.70  1.00  1.00 1000.000  0.00
1:VAL_11:HN    1:VAL_11:X1    1.900  3.30   2.70  1.00  1.00 1000.000  0.00
1:VAL_11:HN    1:LEU_12:HN     1.900  3.00   2.60  1.00  1.00 1000.000  0.00
1:VAL_11:HA    1:LEU_12:HN     1.900  3.60   2.90  1.00  1.00 1000.000  0.00
1:VAL_11:HA    1:VAL_11:HB*    1.900  3.20   2.60  1.00  1.00 1000.000  0.00
1:VAL_11:HA    1:VAL_11:X   1.900  2.90   2.30  1.00  1.00 1000.000  0.00
1:VAL_11:HA    1:VAL_11:X1   1.900  2.90   2.30  1.00  1.00 1000.000  0.00
1:VAL_11:HA    1:VAL_14:HB*    1.900  3.30   2.70  1.00  1.00 1000.000  0.00
1:VAL_11:HA    1:VAL_14:HG*    1.900  4.10   3.50  1.00  1.00 1000.000  0.00
1:VAL_11:HA    1:LEU_12:HA     1.900  5.20   4.50  1.00  1.00 1000.000  0.00
1:VAL_11:HB*   1:LEU_12:HN     1.900  3.45   2.85  1.00  1.00 1000.000  0.00
1:VAL_11:X   1:LEU_12:HN     1.900  4.65   4.00  1.00  1.00 1000.000  0.00
1:VAL_11:X1   1:LEU_12:HN     1.900  4.35   3.00  1.00  1.00 1000.000  0.00
1:VAL_11:HB*   1:VAL_11:X    1.900  3.45   2.25  1.00  1.00 1000.000  0.00
1:VAL_11:HB*   1:VAL_11:X1   1.900  3.45   2.25  1.00  1.00 1000.000  0.00
1:LEU_12:HN    1:LEU_12:HA     1.900  3.00   2.50  1.00  1.00 1000.000  0.00
1:LEU_12:HN    1:LEU_12:HB*    1.900  3.30   2.70  1.00  1.00 1000.000  0.00
1:LEU_12:HN    1:LEU_12:HG*    1.900  3.40   2.80  1.00  1.00 1000.000  0.00
1:LEU_12:HN    1:SER_13:HN     1.900  3.50   3.00  1.00  1.00 1000.000  0.00
1:LEU_12:HA    1:SER_13:HN     1.900  3.50   3.00  1.00  1.00 1000.000  0.00
1:LEU_12:HA    1:LEU_12:HB*    1.900  3.20   2.60  1.00  1.00 1000.000  0.00
1:LEU_12:HA    1:LEU_12:HG*    1.900  3.30   2.70  1.00  1.00 1000.000  0.00
1:LEU_12:HA    1:LEU_12:HD*    1.900  2.90   2.30  1.00  1.00 1000.000  0.00
1:LEU_12:HA    1:ASP-_15:HBR    1.900  3.60   3.00  1.00  1.00 1000.000  0.00
1:LEU_12:HA    1:ASP-_15:HBS    1.900  3.90   3.30  1.00  1.00 1000.000  0.00
1:LEU_12:HA    1:ASP-_15:HA     1.900  4.50   4.00  1.00  1.00 1000.000  0.00
1:LEU_12:HB*   1:SER_13:HN     1.900  4.50   4.00  1.00  1.00 1000.000  0.00
1:LEU_12:HB*   1:LEU_12:HG    1.900  3.50   2.30  1.00  1.00 1000.000  0.00
1:LEU_12:HB*   1:LEU_12:HD*    1.900  3.50   2.30  1.00  1.00 1000.000  0.00
1:LEU_12:HG    1:SER_13:HN     1.900  4.00   3.50  1.00  1.00 1000.000  0.00
1:LEU_12:HD*   1:SER_13:HN     1.900  5.00   3.00  1.00  1.00 1000.000  0.00
1:LEU_12:HG    1:LEU_12:HD*    1.900  3.45   2.25  1.00  1.00 1000.000  0.00
1:SER_13:HN    1:SER_13:HA     1.900  2.75   2.35  1.00  1.00 1000.000  0.00
1:SER_13:HN    1:SER_13:HB*    1.900  3.25   2.65  1.00  1.00 1000.000  0.00
1:SER_13:HN    1:VAL_14:HN     1.900  3.05   2.70  1.00  1.00 1000.000  0.00
1:SER_13:HA    1:VAL_14:HN     1.900  3.30   2.80  1.00  1.00 1000.000  0.00
1:SER_13:HA    1:SER_13:HB*    1.900  2.90   2.30  1.00  1.00 1000.000  0.00
1:SER_13:HA    1:ALA_16:HB*    1.900  2.95   2.35  1.00  1.00 1000.000  0.00
1:SER_13:HA    1:VAL_14:HA     1.900  4.70   4.00  1.00  1.00 1000.000  0.00
1:SER_13:HB*   1:VAL_14:HN     1.900  3.45   2.85  1.00  1.00 1000.000  0.00
1:SER_13:HB*   1:ALA_16:HB*    1.900  4.70   3.50  1.00  1.00 1000.000  0.00
1:VAL_14:HN    1:VAL_14:HA     1.900  2.80   2.40  1.00  1.00 1000.000  0.00
1:VAL_14:HN    1:VAL_14:HB*    1.900  3.10   2.50  1.00  1.00 1000.000  0.00
1:VAL_14:HN    1:VAL_14:HG*    1.900  3.70   3.00  1.00  1.00 1000.000  0.00
1:VAL_14:HN    1:ASP-_15:HN     1.900  3.00   2.60  1.00  1.00 1000.000  0.00
1:VAL_14:HA    1:ASP-_15:HN     1.900  3.30   2.80  1.00  1.00 1000.000  0.00
1:VAL_14:HB*   1:ASP-_15:HN     1.900  3.50   2.90  1.00  1.00 1000.000  0.00
1:VAL_14:HA    1:VAL_14:HB*    1.900  3.00   2.40  1.00  1.00 1000.000  0.00
1:VAL_14:HA    1:VAL_14:HG*    1.900  2.90   2.30  1.00  1.00 1000.000  0.00
1:VAL_14:HA    1:LEU_17:HB*    1.900  3.35   2.75  1.00  1.00 1000.000  0.00
1:VAL_14:HA    1:LEU_17:HG*    1.900  3.30   2.70  1.00  1.00 1000.000  0.00
1:VAL_14:HB*   1:VAL_14:HG*    1.900  3.40   2.20  1.00  1.00 1000.000  0.00
1:VAL_14:HG*   1:ASP-_15:HN     1.900  4.50   2.70  1.00  1.00 1000.000  0.00

1:VAL_14:HG*   1:LYS+_18:HE*    1.900  3.30   2.70  1.00  1.00 1000.000  0.00
1:VAL_14:HG*   1:LEU_17:HB*    1.900  4.70   3.50  1.00  1.00 1000.000  0.00
1:VAL_14:HG*   1:LEU_17:HG*    1.900  5.45   4.25 1.00  1.00 1000.000  0.00
1:ASP-_15:HN    1:ASP-_15:HA     1.900  2.90   2.40  1.00  1.00 1000.000  0.00
1:ASP-_15:HN    1:ASP-_15:HBR    1.900  3.70   3.00  1.00  1.00 1000.000  0.00
1:ASP-_15:HN    1:ASP-_15:HBS    1.900  2.90   2.50  1.00  1.00 1000.000  0.00
1:ASP-_15:HN    1:ALA_16:HN     1.900  3.50   3.00  1.00  1.00 1000.000  0.00
1:ASP-_15:HA    1:ALA_16:HN     1.900  3.70   3.25  1.00  1.00 1000.000  0.00
1:ASP-_15:HA    1:ASP-_15:HBR    1.900  3.00   2.50  1.00  1.00 1000.000  0.00
1:ASP-_15:HA    1:ASP-_15:HBS    1.900  3.40   2.90  1.00  1.00 1000.000  0.00
1:ASP-_15:HA    1:LYS+_18:HB*    1.900  3.50   2.90  1.00  1.00 1000.000  0.00
1:ASP-_15:HA    1:LYS+_18:HG*    1.900  3.30   2.70  1.00  1.00 1000.000  0.00
1:ASP-_15:HA    1:LYS+_18:HA     1.900  4.50   4.00  1.00  1.00 1000.000  0.00
1:ASP-_15:HA    1:LYS+_18:HE*    1.900  4.10   3.50  1.00  1.00 1000.000  0.00
1:ASP-_15:HBR   1:ALA_16:HN     1.900  3.50   3.00  1.00  1.00 1000.000  0.00
1:ASP-_15:HBS   1:ALA_16:HN     1.900  3.50   3.00  1.00  1.00 1000.000  0.00
1:ASP-_15:HBR   1:ALA_16:HB*    1.900  5.80   4.50  1.00  1.00 1000.000  0.00
1:ASP-_15:HBS   1:ALA_16:HB*    1.900  5.50   4.50  1.00  1.00 1000.000  0.00
1:ASP-_15:HBR   1:LYS+_18:HD*    1.900  4.60   4.00  1.00  1.00 1000.000  0.00
1:ALA_16:HN    1:ALA_16:HA     1.900  2.90   2.50  1.00  1.00 1000.000  0.00
1:ALA_16:HN    1:ALA_16:HB*    1.900  3.20   2.60  1.00  1.00 1000.000  0.00
1:ALA_16:HN    1:LEU_17:HN     1.900  3.40   2.90  1.00  1.00 1000.000  0.00
1:ALA_16:HA    1:LEU_17:HN     1.900  3.40   2.80  1.00  1.00 1000.000  0.00
1:ALA_16:HA    1:ALA_16:HB*    1.900  2.80   2.20  1.00  1.00 1000.000  0.00
1:ALA_16:HA    1:LEU_19:HB*    1.900  3.10   2.50  1.00  1.00 1000.000  0.00
1:ALA_16:HA    1:LEU_19:HG*    1.900  3.20   2.60  1.00  1.00 1000.000  0.00
1:ALA_16:HA    1:LEU_19:HD*    1.900  3.60   3.00  1.00  1.00 1000.000  0.00
1:ALA_16:HB*   1:LEU_17:HN     1.900  3.30   2.70  1.00  1.00 1000.000  0.00
1:LEU_17:HN    1:LEU_17:HA     1.900  2.70   2.40  1.00  1.00 1000.000  0.00
1:LEU_17:HN    1:LEU_17:HB*    1.900  3.15   2.55  1.00  1.00 1000.000  0.00
1:LEU_17:HN    1:LEU_17:HG    1.900  4.00   3.50  1.00  1.00 1000.000  0.00
1:LEU_17:HN    1:LEU_17:HD*    1.900  3.80   3.00  1.00  1.00 1000.000  0.00
1:LEU_17:HN    1:LYS+_18:HN     1.900  2.80   2.45  1.00  1.00 1000.000  0.00
1:LEU_17:HA    1:LYS+_18:HN     1.900  3.40   3.00  1.00  1.00 1000.000  0.00
1:LEU_17:HA    1:LEU_17:HB*    1.900  2.80   2.20  1.00  1.00 1000.000  0.00

1:LEU_17:HA    1:LEU_17:HG    1.900  2.90   2.30  1.00  1.00 1000.000  0.00
1:LEU_17:HA    1:LEU_17:HD*    1.900  3.40   2.40  1.00  1.00 1000.000  0.00
1:LEU_17:HA    1:SER_20:HB*    1.900  3.20   2.60  1.00  1.00 1000.000  0.00
1:LEU_17:HA    1:SER_20:HA     1.900  3.10   2.70  1.00  1.00 1000.000  0.00
1:LEU_17:HB*   1:SER_20:HB*    1.900  4.70   3.50  1.00  1.00 1000.000  0.00
1:LEU_17:HB*   1:LYS+_18:HN     1.900  3.75   2.85  1.00  1.00 1000.000  0.00
1:LEU_17:HB*   1:LEU_17:HG    1.900  3.40   2.25  1.00  1.00 1000.000  0.00
1:LEU_17:HB*   1:LEU_17:HD*    1.900  3.40   2.25  1.00  1.00 1000.000  0.00
1:LEU_17:HG    1:SER_20:HB*    1.900  4.20   3.00  1.00  1.00 1000.000  0.00
1:LYS+_18:HN    1:LYS+_18:HA     1.900  2.60   2.30  1.00  1.00 1000.000  0.00
1:LYS+_18:HN    1:LYS+_18:HB*    1.900  3.20   2.60  1.00  1.00 1000.000  0.00
1:LYS+_18:HN    1:LYS+_18:HG*    1.900  4.90   4.00  1.00  1.00 1000.000  0.00
1:LYS+_18:HN    1:LYS+_18:HD*    1.900  3.60   2.60  1.00  1.00 1000.000  0.00
1:LYS+_18:HN    1:LEU_19:HN     1.900  2.85   2.50  1.00  1.00 1000.000  0.00
1:LYS+_18:HA    1:LEU_19:HN     1.900  3.25   2.70  1.00  1.00 1000.000  0.00
1:LYS+_18:HA    1:LYS+_18:HB*    1.900  2.80   2.20  1.00  1.00 1000.000  0.00
1:LYS+_18:HA    1:LYS+_18:HG*    1.900  2.95   2.35  1.00  1.00 1000.000  0.00
1:LYS+_18:HA    1:LYS+_18:HD*    1.900  3.20   2.60  1.00  1.00 1000.000  0.00
1:LYS+_18:HA    1:LYS+_18:HE*    1.900  4.50   3.50  1.00  1.00 1000.000  0.00
1:LYS+_18:HA    1:ARG+_21:HB*    1.900  3.30   2.70  1.00  1.00 1000.000  0.00
1:LYS+_18:HA    1:ARG+_21:HG*    1.900  3.50   2.90  1.00  1.00 1000.000  0.00
1:LYS+_18:HA    1:ARG+_21:HD*    1.900  4.60   4.00  1.00  1.00 1000.000  0.00
1:LYS+_18:HB*   1:LEU_19:HN     1.900  3.60   3.00  1.00  1.00 1000.000  0.00
1:LYS+_18:HB*   1:LYS+_18:HE*    1.900  5.20   4.00  1.00  1.00 1000.000  0.00
1:LYS+_18:HB*   1:LYS+_18:HG*    1.900  3.80   2.60  1.00  1.00 1000.000  0.00
1:LYS+_18:HB*   1:LYS+_18:HD*    1.900  3.50   2.30  1.00  1.00 1000.000  0.00
1:LYS+_18:HG*   1:LYS+_18:HD*    1.900  3.40   2.20  1.00  1.00 1000.000  0.00
1:LYS+_18:HG*   1:LYS+_18:HE*    1.900  3.90   2.70  1.00  1.00 1000.000  0.00
1:LYS+_18:HD*   1:LEU_19:HN     1.900  4.50   3.50  1.00  1.00 1000.000  0.00
1:LYS+_18:HD*   1:LYS+_18:HE*    1.900  3.60   2.40  1.00  1.00 1000.000  0.00
1:LEU_19:HN    1:LEU_19:HA     1.900  2.70   2.35  1.00  1.00 1000.000  0.00
1:LEU_19:HN    1:LEU_19:HB*    1.900  3.35   2.75  1.00  1.00 1000.000  0.00
1:LEU_19:HN    1:LEU_19:HG    1.900  3.45   2.85  1.00  1.00 1000.000  0.00
1:LEU_19:HN    1:LEU_19:HD*    1.900  3.95   2.95  1.00  1.00 1000.000  0.00
1:LEU_19:HN    1:SER_20:HN     1.900  3.90   3.50  1.00  1.00 1000.000  0.00
1:LEU_19:HA    1:SER_20:HN     1.900  3.45   2.90  1.00  1.00 1000.000  0.00
1:LEU_19:HA    1:LEU_19:HB*    1.900  2.80   2.20  1.00  1.00 1000.000  0.00
1:LEU_19:HA    1:LEU_19:HG    1.900  2.90   2.30  1.00  1.00 1000.000  0.00
1:LEU_19:HA    1:LEU_19:HD*    1.900  3.45   2.45  1.00  1.00 1000.000  0.00
1:LEU_19:HA    1:GLN_22:HB*    1.900  3.3  2.60  1.00  1.00 1000.000  0.00
1:LEU_19:HA    1:GLN_22:HG*    1.900  3.45   2.65  1.00  1.00 1000.000  0.00
1:LEU_19:HA    1:ARG+_21:HN     1.900  3.45   3.00  1.00  1.00 1000.000  0.00
1:LEU_19:HB*   1:LEU_19:HG    1.900  3.40   2.20  1.00  1.00 1000.000  0.00
1:LEU_19:HB*   1:LEU_19:HD*    1.900  3.40   2.20  1.00  1.00 1000.000  0.00
1:LEU_19:HG   1:SER_20:HN     1.900  4.10   3.50  1.00  1.00 1000.000  0.00
1:LEU_19:HG   1:LEU_19:HD*    1.900  3.20   2.20  1.00  1.00 1000.000  0.00
1:LEU_19:HD*   1:SER_20:HN     1.900  5.70   4.00  1.00  1.00 1000.000  0.00
1:LEU_19:HB*   1:SER_20:HN     1.900  3.80   3.00  1.00  1.00 1000.000  0.00
1:SER_20:HN    1:SER_20:HA     1.900  2.70   2.30  1.00  1.00 1000.000  0.00
1:SER_20:HN    1:SER_20:HB*    1.900  2.90   2.50  1.00  1.00 1000.000  0.00 
1:SER_20:HN    1:ARG+_21:HN     1.900  2.80   2.40  1.00  1.00 1000.000  0.00 
1:SER_20:HA    1:SER_20:HB*    1.900  2.80   2.20  1.00  1.00 1000.000  0.00
1:SER_20:HB*   1:ARG+_21:HN     1.900  3.05   2.45  1.00  1.00 1000.000  0.00
1:ARG+_21:HN    1:ARG+_21:HA     1.900  2.90   2.40  1.00  1.00 1000.000  0.00
1:ARG+_21:HN    1:ARG+_21:HB*    1.900  3.15   2.45  1.00  1.00 1000.000  0.00
1:ARG+_21:HN    1:ARG+_21:HG*    1.900  3.60   2.60  1.00  1.00 1000.000  0.00
1:ARG+_21:HN    1:ARG+_21:HD*    1.900  5.50   4.50  1.00  1.00 1000.000  0.00
1:ARG+_21:HN    1:ARG+_21:HE*    1.900  5.80   5.00  1.00  1.00 1000.000  0.00
1:ARG+_21:HN    1:GLN_22:HN     1.900  2.50   2.20  1.00  1.00 1000.000  0.00
1:ARG+_21:HN    1:GLN_22:HG*    1.900  4.60   4.00  1.00  1.00 1000.000  0.00

1:ARG+_21:HA    1:GLN_22:HN     1.900  3.55   2.75  1.00  1.00 1000.000  0.00
1:ARG+_21:HB*   1:GLN_22:HN     1.900  3.45   2.85  1.00  1.00 1000.000  0.00
1:ARG+_21:HG*   1:GLN_22:HN     1.900  3.60   3.00  1.00  1.00 1000.000  0.00
1:ARG+_21:HD*   1:GLN_22:HN     1.900  5.50   4.50  1.00  1.00 1000.000  0.00
1:ARG+_21:HA    1:ARG+_21:HB*    1.900  2.90   2.30  1.00  1.00 1000.000  0.00
1:ARG+_21:HA    1:ARG+_21:HG*    1.900  3.40   2.80  1.00  1.00 1000.000  0.00
1:ARG+_21:HA    1:ARG+_21:HD*    1.900  3.60   3.00  1.00  1.00 1000.000  0.00
1:ARG+_21:HB*   1:ARG+_21:HG*    1.900  3.45   2.25  1.00  1.00 1000.000  0.00
1:ARG+_21:HB*   1:ARG+_21:HD*    1.900  3.90   2.70  1.00  1.00 1000.000  0.00
1:ARG+_21:HB*   1:GLN_22:HG*    1.900  5.70   4.50  1.00  1.00 1000.000  0.00
1:ARG+_21:HG*   1:ARG+_21:HD*    1.900  3.40   2.20  1.00  1.00 1000.000  0.00
1:GLN_22:HN    1:GLN_22:HA     1.900  2.75   2.30  1.00  1.00 1000.000  0.00
1:GLN_22:HN    1:GLN_22:HB*    1.900  3.30   2.70  1.00  1.00 1000.000  0.00
1:GLN_22:HN    1:GLN_22:HG*    1.900  3.00   2.40  1.00  1.00 1000.000  0.00
1:GLN_22:HA    1:GLN_22:HB*    1.900  2.80   2.20  1.00  1.00 1000.000  0.00
1:GLN_22:HA    1:GLN_22:HG*    1.900  2.95   2.35  1.00  1.00 1000.000  0.00
1:GLN_22:HN    1:SER_23:HN     1.900  3.30   2.70  1.00  1.00 1000.000  0.00
1:GLN_22:HA    1:SER_23:HN     1.900  3.30   2.70  1.00  1.00 1000.000  0.00
1:GLN_22:HB*   1:SER_23:HN     1.900  3.45   2.85  1.00  1.00 1000.000  0.00
1:GLN_22:HG*   1:SER_23:HN     1.900  4.17   3.65  1.00  1.00 1000.000  0.00
1:GLN_22:HB*   1:GLN_22:HG*    1.900  3.45   2.25  1.00  1.00 1000.000  0.00
1:GLN_22:HG*   1:GLN_22:HE21    1.900  3.30   2.70  1.00  1.00 1000.000  0.00
1:GLN_22:HG*   1:GLN_22:HE22    1.900  3.80   3.20  1.00  1.00 1000.000  0.00
1:SER_23:HN    1:SER_23:HA     1.900  2.65   2.30  1.00  1.00 1000.000  0.00
1:SER_23:HN    1:SER_23:HB*    1.900  3.10   2.50  1.00  1.00 1000.000  0.00
1:SER_23:HA    1:SER_23:HB*    1.900  3.00   2.40  1.00  1.00 1000.000  0.00
1:SER_23:HA    1:PRO_24:HG*    1.900  4.70   4.10  1.00  1.00 1000.000  0.00
1:SER_23:HA    1:PRO_24:HD*    1.900  2.85   2.25  1.00  1.00 1000.000  0.00
1:PRO_24:HA    1:PRO_24:HB*    1.900  2.95   2.35  1.00  1.00 1000.000  0.00
1:PRO_24:HA    1:PRO_24:HG*    1.900  3.00   2.40  1.00  1.00 1000.000  0.00
1:PRO_24:HA    1:PRO_24:HD*    1.900  4.10   3.50  1.00  1.00 1000.000  0.00
1:PRO_24:HB*   1:PRO_24:HG*    1.900  3.40   2.20  1.00  1.00 1000.000  0.00
1:PRO_24:HB*   1:PRO_24:HD*    1.900  4.40   3.20  1.00  1.00 1000.000  0.00
1:PRO_24:HG*   1:PRO_24:HD*    1.900  3.40   2.20  1.00  1.00 1000.000  0.00
1:PRO_24:HA    1:LEU_25:HN     1.900  2.90   2.50  1.00  1.00 1000.000  0.00
1:PRO_24:HA    1:LEU_25:HD*    1.900  3.60   3.00  1.00  1.00 1000.000  0.00
1:PRO_24:HB*   1:LEU_25:HN     1.900  4.60   4.00  1.00  1.00 1000.000  0.00
1:PRO_24:HD*   1:LEU_25:HN     1.900  4.40   3.30  1.00  1.00 1000.000  0.00
1:LEU_25:HN    1:LEU_25:HA     1.900  2.70   2.30  1.00  1.00 1000.000  0.00
1:LEU_25:HN    1:LEU_25:HB*    1.900  3.45   2.45  1.00  1.00 1000.000  0.00
1:LEU_25:HN    1:LEU_25:HG    1.900  3.65   2.75  1.00  1.00 1000.000  0.00
1:LEU_25:HN    1:LEU_25:HD*    1.900  4.50   2.50  1.00  1.00 1000.000  0.00
1:LEU_25:HA    1:LEU_25:HB*    1.900  2.85   2.25  1.00  1.00 1000.000  0.00
1:LEU_25:HA    1:LEU_25:HD*    1.900  3.75   2.35  1.00  1.00 1000.000  0.00
1:LEU_25:HA    1:GLY_26:HN     1.900  2.65   2.30  1.00  1.00 1000.000  0.00
1:LEU_25:HB*   1:GLY_26:HN     1.900  3.60   2.60  1.00  1.00 1000.000  0.00
l:LEU_25:HD*   1:GLY_26:HN     1.900  5.50   3.50  1.00  1.00 1000.000  0.00
l:GLY_26:HN    1:GLY_26:HA*    1.900  2.50   2.20  1.00  1.00 1000.000  0.00

!
#mixing_times
-9.990000E+02
!
#3J_dihedral
1:SER_6:HN      1:SER_6:N       1:SER_6:CA      1:SER_6:HA        4.70  1.00 60.00 60.00 1000.000 -140.0 -100.0
1:PHE_8:HN      1:PHE_8:N       1:PHE_8:CA      1:PHE_8:HA        4.70  1.00 60.00 60.00 1000.000 -140.0 -100.0
1:GLY_9:HN      1:GLY_9:N       1:GLY_9:CA      1:GLY_9:HA1        4.70  1.00 60.00 60.00 1000.000 -90.0 90.0
1:GLY_9:HN      1:GLY_9:N       1:GLY_9:CA      1:GLY_9:HA2        4.70  1.00 60.00 60.00 1000.000 -90.0 90.0
1:VAL_10:HN     1:VAL_10:N      1:VAL_10:CA     1:VAL_10:HA       4.70  1.00 60.00 60.00 1000.000 -140.0 -100.0
1:VAL_11:HN     1:VAL_11:N      1:VAL_11:CA     1:VAL_11:HA       4.70  1.00 60.00 60.00 1000.000 -140.0 -100.0
1:LEU_12:HN     1:LEU_12:N      1:LEU_12:CA     1:LEU_12:HA       4.70  1.00 60.00 60.00 1000.000 -140.0 -100.0
1:SER_13:HN     1:SER_13:N      1:SER_13:CA     1:SER_13:HA       4.70  1.00 60.00 60.00 1000.000 -140.0 -100.0
1:VAL_14:HN     1:VAL_14:N      1:VAL_14:CA     1:VAL_14:HA       4.70  1.00 60.00 60.00 1000.000 -140.0 -100.0
1:ALA_16:HN     1:ALA_16:N      1:ALA_16:CA     1:ALA_16:HA       4.70  1.00 60.00 60.00 1000.000 -140.0 -100.0
1:LEU_17:HN     1:LEU_17:N      1:LEU_17:CA     1:LEU_17:HA       4.70  1.00 60.00 60.00 1000.000 -140.0 -100.0
1:LYS+_18:HN    1:LYS+_18:N     1:LYS+_18:CA    1:LYS+_18:HA      4.70  1.00 60.00 60.00 1000.000 -140.0 -100.0
1:LEU_19:HN     1:LEU_19:N      1:LEU_19:CA     1:LEU_19:HA       4.70  1.00 60.00 60.00 1000.000 -140.0 -100.0

1:LYS+_4:CG    1:LYS+_4:CB   1:LYS+_4:CA   1:LYS+_4:C      4.70  1.00 60.00 60.00 1000.000    150.0 -150.0
1:GLU-_7:HA    1:GLU-_7:CA   1:GLU-_7:CB   1:GLU-_7:CG     4.70  1.00 60.00 60.00 1000.000   -120.0  120.0
1:PHE_8:HA     1:PHE_8:CA    1:PHE_8:CB   1:PHE_8:CG      4.70  1.00 60.00 60.00 1000.000   -120.0  120.0
1:VAL_10:HA    1:VAL_10:CA   1:VAL_10:CB   1:VAL_10:HB     4.70  1.00 60.00 60.00 1000.000    150.0 -150.0
1:VAL_11:HA    1:VAL_11:CA   1:VAL_11:CB   1:VAL_11:HB     4.70  1.00 60.00 60.00 1000.000    150.0 -150.0
1:SER_13:HA    1:SER_13:CA   1:SER_13:CB   1:SER_13:OG     4.70  1.00 60.00 60.00 1000.000   -120.0  120.0
1:VAL_14:HA    1:VAL_14:CA   1:VAL_14:CB   1:VAL_14:HB     4.70  1.00 60.00 60.00 1000.000    150.0 -150.0
1:ASP-_15:CG   1:ASP-_15:CB  1:ASP-_15:CA  1:ASP-_15:C     4.70  1.00 60.00 60.00 1000.000    150.0 -150.0
1:LYS+_18:HA   1:LYS+_18:CA  1:LYS+_18:CB  1:LYS+_18:CG    4.70  1.00 60.00 60.00 1000.000   -120.0  120.0
1:ARG+_21:HA   1:ARG+_21:CA  1:ARG+_21:CB  1:ARG+_21:CG    4.70  1.00 60.00 60.00 1000.000   -120.0  120.0
1:GLN_22:CG    1:GLN_22:CB   1:GLN_22:CA   1:GLN_22:C      4.70  1.00 60.00 60.00 1000.000    150.0 -150.0
1:LEU_25:HA    1:LEU_25:CA   1:LEU_25:CB   1:LEU_25:CG     4.70  1.00 60.00 60.00 1000.000   -120.0 120.0


	THE ENTRY HAS NO H-ATOM COORDINATE RECORDS