*HEADER    DE NOVO PROTEIN                         06-JAN-12   2LNY              
*TITLE     SHB PEPTIDE STRUCTURE BOUND TO NEGATIVELY CHARGED LIPID-BILAYER AFTER  
*TITLE    2 MOLECULAR DYNAMICS REFINEMENT                                        
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: SHB PEPTIDE;                                               
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: ARTIFICIAL GENE;                                
*SOURCE   3 ORGANISM_TAXID: 32630;                                               
*SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   5 EXPRESSION_SYSTEM_TAXID: 562;                                        
*SOURCE   6 EXPRESSION_SYSTEM_VECTOR: PMAL                                       
*KEYWDS    DE NOVO-PEPTIDE, N-TYPE INACTIVATION, POTASSIUM CHANNEL, DE NOVO      
*KEYWDS   2 PROTEIN                                                              
*EXPDTA    SOLID-STATE NMR                                                       
*NUMMDL    1                                                                     
*AUTHOR    M.WEINGARTH                                                           
*REVDAT   1   08-AUG-12 2LNY    0                                                


assign (resid  2  and name  HN)    (resid  1  and name  HA) 2.2 1 1
assign (resid  3  and name  HN)    (resid  2  and name  HA) 2.2 1 1
assign (resid  4  and name  HN)    (resid  3  and name  HA) 2.2 1 1
assign (resid  5  and name  HN)    (resid  4  and name  HA) 2.2 1 1
assign (resid  6  and name  HN)    (resid  5  and name  HA) 2.2 1 1
assign (resid  7  and name  HN)    (resid  6  and name  HA) 2.2 1 1
assign (resid  9  and name  HN)    (resid  8  and name  HA) 2.2 1 1
assign (resid  10  and name  HN)   (resid  9  and name  HA#) 2.2 1 1
assign (resid  12  and name  HN)   (resid 11  and name  HA#) 2.2 1 1

assign (resid  2  and name  CA)    (resid  11  and name  CA) 4 1 1
assign (resid  4  and name  CA)    (resid   9  and name  CA) 4 1 1
assign (resid  8  and name  CD1)   (resid   3  and name  CA) 5 1 1
assign (resid  8  and name  CD1)   (resid  10  and name  CG) 5.5 1 1
assign (resid  8  and name  CE1)   (resid  10  and name  CG) 5 1 1


assign (resid  2  and name  HA)    (resid  11  and name  HA#) 2 1 1
assign (resid  4  and name  HA)    (resid   9  and name  HA#) 2 1 1

assign (resid  2  and name  O)    (resid   4  and name  HN) 2.5 0.5 0.5
assign (resid  1  and name  O)    (resid  12  and name  N) 3 1 1
assign (resid  3  and name  O)    (resid  10  and name  N) 3 1 1
assign (resid 10  and name  O)    (resid   3  and name  N) 3 1 1
assign (resid  8  and name  O)    (resid   5  and name  N) 3 1 1
!! { Dihedral Angle Restraints }
!!phi C(i-1)-N(i)-CA(i)-C(i)

! A2 
assign 
      (resid    1   and name C     )
      (resid    2   and name N     )
      (resid    2   and name CA    )
      (resid    2   and name C     )     1  -123.950  20 2 

! A3 
assign 
      (resid    2   and name C     )
      (resid    3   and name N     )
      (resid    3   and name CA    )
      (resid    3   and name C     )     1  -136.220 20 2 

! V4 
assign 
      (resid    3   and name C     )
      (resid    4   and name N     )
      (resid    4   and name CA    )
      (resid    4   and name C     )     1  -139.330  20 2 

! A5 
assign 
      (resid    4   and name C     )
      (resid    5   and name N     )
      (resid    5   and name CA    )
      (resid    5   and name C     )     1  -136.690  20 2 

! G6 
assign 
      (resid    5   and name C     )
      (resid    6   and name N     )
      (resid    6   and name CA    )
      (resid    6   and name C     )     1   60.0  40.0 2

! L7 
assign 
      (resid    6   and name C     )
      (resid    7   and name N     )
      (resid    7   and name CA    )
      (resid    7   and name C     )     1   -80.0  40.0 2

! Y8 
assign 
      (resid    7   and name C     )
      (resid    8   and name N     )
      (resid    8   and name CA    )
      (resid    8   and name C     )     1  -137.910  20 2 

! G9 
assign 
      (resid    8   and name C     )
      (resid    9   and name N     )
      (resid    9   and name CA    )
      (resid    9   and name C     )     1  -163.420  20 2 

! L10 
assign 
      (resid    9   and name C     )
      (resid    10   and name N     )
      (resid    10   and name CA    )
      (resid    10   and name C     )     1  -147.750  20 2 

! G11 
assign 
      (resid    10   and name C     )
      (resid    11   and name N     )
      (resid    11   and name CA    )
      (resid    11   and name C     )     1  -136.590  20 2 

! E12 
assign 
      (resid    11   and name C     )
      (resid    12   and name N     )
      (resid    12   and name CA    )
      (resid    12   and name C     )     1  -140  40 2



!!psi N(i)-CA(i)-C(i)-N(i+1)

! A2 
assign 
      (resid    2   and name N     )
      (resid    2   and name CA    )
      (resid    2   and name C     )
      (resid    3   and name N     )      1  147.650  20 2 

! A3 
assign 
      (resid    3   and name N     )
      (resid    3   and name CA    )
      (resid    3   and name C     )
      (resid    4   and name N     )      1  153.290  20 2 

! V4 
assign 
      (resid    4   and name N     )
      (resid    4   and name CA    )
      (resid    4   and name C     )
      (resid    5   and name N     )      1  153.070  20 2 

! A5 
assign 
      (resid    5   and name N     )
      (resid    5   and name CA    )
      (resid    5   and name C     )
      (resid    6   and name N     )      1  158.420  20 2 

! G6 
assign 
      (resid    6   and name N     )
      (resid    6   and name CA    )
      (resid    6   and name C     )
      (resid    7   and name N     )      1 -120.0  40.0 2

! L7 
assign 
      (resid    7   and name N     )
      (resid    7   and name CA    )
      (resid    7   and name C     )
      (resid    8   and name N     )      1    0.0  40.0 2 

! G9 
assign 
      (resid    9   and name N     )
      (resid    9   and name CA    )
      (resid    9   and name C     )
      (resid    10   and name N     )      1  165.330  20 2 

! L10 
assign 
      (resid    10   and name N     )
      (resid    10   and name CA    )
      (resid    10   and name C     )
      (resid    11   and name N     )      1  160.220  20 2 

! G11 
assign 
      (resid    11   and name N     )
      (resid    11   and name CA    )
      (resid    11   and name C     )
      (resid    12   and name N     )      1  115.290  20 2

! E12 
assign 
      (resid    11   and name N     )
      (resid    11   and name CA    )
      (resid    11   and name C     )
      (resid    12   and name N     )      1  135 40 2 


  Entry H atom name         Submitted Coord H atom name
    1    H1   MET   1           H1       MET   1  32.630  17.180  47.610
    2    H2   MET   1           H2       MET   1  33.230  17.810  46.150
    3    H3   MET   1           H3       MET   1  34.140  17.690  47.430
    4    H    ALA   2           H        ALA   2  32.020  20.890  45.360
    5    H    ALA   3           H        ALA   3  32.450  23.400  46.370
    6    H    VAL   4           H        VAL   4  33.010  25.530  43.320
    7    H    ALA   5           H        ALA   5  32.680  29.020  44.370
    8    H    GLY   6           H        GLY   6  34.520  30.860  43.010
    9    H    LEU   7           H        LEU   7  32.520  34.130  44.260
   10    H    TYR   8           H        TYR   8  31.700  32.610  45.960
   11    HD1  TYR   8           HD1      TYR   8  30.740  28.210  47.350
   12    HD2  TYR   8           HD2      TYR   8  29.650  31.330  50.200
   13    HE1  TYR   8           HE1      TYR   8  30.220  26.560  48.920
   14    HE2  TYR   8           HE2      TYR   8  28.740  29.470  51.640
   15    HH   TYR   8           HH       TYR   8  29.340  27.230  52.330
   16    H    GLY   9           H        GLY   9  34.450  31.050  48.090
   17    H    LEU  10           H        LEU  10  33.750  27.240  47.420
   18    H    GLY  11           H        GLY  11  36.700  24.920  48.740
   19    H    GLU  12           H        GLU  12  35.960  20.590  48.060
   20    H    ASP  13           H        ASP  13  38.730  18.060  49.430
   21    H    ARG  14           H        ARG  14  35.790  14.760  49.310
   22    HE   ARG  14           HE       ARG  14  32.970  16.350  53.890
   23   HH11  ARG  14          1HH1      ARG  14  29.700  14.820  53.150
   24   HH12  ARG  14          2HH1      ARG  14  28.990  16.360  53.580
   25   HH21  ARG  14          1HH2      ARG  14  31.720  18.180  54.300
   26   HH22  ARG  14          2HH2      ARG  14  30.000  18.050  54.340
   27    H    GLN  15           H        GLN  15  37.830  12.390  50.340
   28   HE21  GLN  15          1HE2      GLN  15  40.850   7.910  48.780
   29   HE22  GLN  15          2HE2      GLN  15  42.300   8.650  48.440
   30    H    HIS  16           H        HIS  16  36.960   7.830  50.250
   31    HD1  HIS  16           HD1      HIS  16  32.720   5.840  52.720
   32    HD2  HIS  16           HD2      HIS  16  34.220   8.450  49.830
   33    HE1  HIS  16           HE1      HIS  16  30.840   7.520  52.210
   34    HE2  HIS  16           HE2      HIS  16  31.820   8.760  50.170
   35    H    ARG  17           H        ARG  17  38.190   8.520  53.490
   36    HE   ARG  17           HE       ARG  17  42.250  11.350  53.000
   37   HH11  ARG  17          1HH1      ARG  17  44.930   8.990  52.850
   38   HH12  ARG  17          2HH1      ARG  17  45.910   9.870  51.860
   39   HH21  ARG  17          1HH2      ARG  17  43.630  12.580  51.350
   40   HH22  ARG  17          2HH2      ARG  17  45.250  12.350  51.700
   41    H    LYS  18           H        LYS  18  40.570   4.910  53.220
   42    HZ1  LYS  18           HZ1      LYS  18  46.210   2.620  57.880
   43    HZ2  LYS  18           HZ2      LYS  18  46.730   3.590  56.630
   44    HZ3  LYS  18           HZ3      LYS  18  46.040   4.210  57.980
   45    H    LYS  19           H        LYS  19  38.920   2.390  53.400
   46    HZ1  LYS  19           HZ1      LYS  19  37.310  -4.686  52.120
   47    HZ2  LYS  19           HZ2      LYS  19  38.160  -4.156  53.390
   48    HZ3  LYS  19           HZ3      LYS  19  36.590  -4.126  53.540
   49    H    GLN  20           H        GLN  20  35.900   3.960  54.160
   50   HE21  GLN  20          1HE2      GLN  20  35.690   8.610  57.630
   51   HE22  GLN  20          2HE2      GLN  20  35.610   9.940  56.610