*HEADER    ANTIBIOTIC                              18-JUN-03   1UGT              
*TITLE     STRUCTURAL STUDIES OF CU(I)-BLEOMYCIN                                 
*COMPND    NULL                                                                  
*SOURCE    NULL                                                                  
*KEYWDS    METAL COMPLEX                                                         
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    T.E.LEHMANN                                                           
*REVDAT   1   27-APR-04 1UGT    0                                                

#Stage Name: 65  restraint
  restraint create "65__restraint" distance "CuIADMuOM:A3:HD2" "CuIADMuOM:A4:X"
  restraint function "65__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "65__restraint" "1.8" "4.0"  
#
#Stage Name: 66  restraint
  restraint create "66__restraint" distance "CuIADMuOM:A3:HD2" "CuIADMuOM:A4:HA"
  restraint function "66__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "66__restraint" "1.8" "5.0"  
#
#Stage Name: 67  restraint
  restraint create "67__restraint" distance "CuIADMuOM:A3:HD2" "CuIADMuOM:A8:H62"
  restraint function "67__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "67__restraint" "1.8" "5.0"  
#
#Stage Name: 68  restraint
  restraint create "68__restraint" distance "CuIADMuOM:A3:HD2" "CuIADMuOM:A8:H61"
  restraint function "68__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "68__restraint" "1.8" "5.0"  
#
#Stage Name: 69  restraint
  restraint create "69__restraint" distance "CuIADMuOM:A3:HD2" "CuIADMuOM:A9:H62"
  restraint function "69__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "69__restraint" "1.8" "5.0"  
#
#Stage Name: 70  restraint
  restraint create "70__restraint" distance "CuIADMuOM:A3:HD2" "CuIADMuOM:A8:H5"
  restraint function "70__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "70__restraint" "1.8" "4.0"  
#
#Stage Name: 71  restraint
  restraint create "71__restraint" distance "CuIADMuOM:A3:HD2" "CuIADMuOM:A9:H3"
  restraint function "71__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "71__restraint" "1.8" "5.0"  
#
#Stage Name: 72  restraint
  restraint create "72__restraint" distance "CuIADMuOM:A3:HD2" "CuIADMuOM:A3:HA"
  restraint function "72__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "72__restraint" "1.8" "5.0"  
#
#Stage Name: 73  restraint
  restraint create "73__restraint" distance "CuIADMuOM:A3:HD2" "CuIADMuOM:A3:HB"
  restraint function "73__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "73__restraint" "1.8" "3.0"  
#
#Stage Name: 74  restraint
  restraint create "74__restraint" distance "CuIADMuOM:A3:HD2" "CuIADMuOM:A3:HE1"
  restraint function "74__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "74__restraint" "1.8" "5.0"  
#
#Stage Name: 75  restraint
  restraint create "75__restraint" distance "CuIADMuOM:A3:HE1" "CuIADMuOM:A5:X"
  restraint function "75__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "75__restraint" "1.8" "5.0"  
#
#Stage Name: 76  restraint
  restraint create "76__restraint" distance "CuIADMuOM:A3:HE1" "CuIADMuOM:A2:HA2"
  restraint function "76__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "76__restraint" "1.8" "5.0"  
#
#Stage Name: 77  restraint
  restraint create "77__restraint" distance "CuIADMuOM:A3:HE1" "CuIADMuOM:A8:H62"
  restraint function "77__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "77__restraint" "1.8" "5.0"  
#
#Stage Name: 78  restraint
  restraint create "78__restraint" distance "CuIADMuOM:A3:HE1" "CuIADMuOM:A2:HB"
  restraint function "78__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "78__restraint" "1.8" "5.0"  
#
#Stage Name: 79  restraint
  restraint create "79__restraint" distance "CuIADMuOM:A2:HB" "CuIADMuOM:A1:HB11"
  restraint function "79__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "79__restraint" "1.8" "4.0"  
#
#Stage Name: 80  restraint
  restraint create "80__restraint" distance "CuIADMuOM:A2:HA2" "CuIADMuOM:A1:HB11"
  restraint function "80__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "80__restraint" "1.8" "5.0"  
#
#Stage Name: 81  restraint
  restraint create "81__restraint" distance "CuIADMuOM:A4:HB1" "CuIADMuOM:A4:X"
  restraint function "81__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "81__restraint" "1.8" "4.0"  
#
#Stage Name: 82  restraint
  restraint create "82__restraint" distance "CuIADMuOM:A4:HA" "CuIADMuOM:A4:HG2"
  restraint function "82__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "82__restraint" "1.8" "4.0"  
#
#Stage Name: 83  restraint
  restraint create "83__restraint" distance "CuIADMuOM:A5:HA" "CuIADMuOM:A5:X"
  restraint function "83__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "83__restraint" "1.8" "4.0"  
#
#Stage Name: 84  restraint
  restraint create "84__restraint" distance "CuIADMuOM:A1:HB12" "CuIADMuOM:A2:X"
  restraint function "84__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "84__restraint" "1.8" "6.0"  
#
#Stage Name: 85  restraint
  restraint create "85__restraint" distance "CuIADMuOM:A8:H3" "CuIADMuOM:A9:H1"
  restraint function "85__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "85__restraint" "1.8" "3.0"  
#
#Stage Name: 86  restraint
  restraint create "86__restraint" distance "CuIADMuOM:A8:H2" "CuIADMuOM:A9:H1"
  restraint function "86__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "86__restraint" "1.8" "3.0"
#
#Stage Name: 87  restraint
  restraint create "87__restraint" distance "CuIADMuOM:A9:H1" "CuIADMuOM:A9:H2"
  restraint function "87__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "87__restraint" "1.8" "3.0"
#
#Stage Name: 88  restraint
  restraint create "88__restraint" distance "CuIADMuOM:A8:H4" "CuIADMuOM:A9:H1"
  restraint function "88__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "88__restraint" "1.8" "5.0"
#
#Stage Name: 89  restraint
  restraint create "89__restraint" distance "CuIADMuOM:A8:H3" "CuIADMuOM:A8:H1"
  restraint function "89__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "89__restraint" "1.8" "5.0"
#
#Stage Name: 90  restraint
  restraint create "90__restraint" distance "CuIADMuOM:A8:H2" "CuIADMuOM:A8:H1"
  restraint function "90__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "90__restraint" "1.8" "3.0"
#
#Stage Name: 91  restraint
  restraint create "91__restraint" distance "CuIADMuOM:A9:H61" "CuIADMuOM:A3:HB"
  restraint function "91__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "91__restraint" "1.8" "5.0"
#
#Stage Name: 92  restraint
  restraint create "92__restraint" distance "CuIADMuOM:A8:H4" "CuIADMuOM:A3:HB"
  restraint function "92__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "92__restraint" "1.8" "5.0"
#
#Stage Name: 93  restraint
  restraint create "93__restraint" distance "CuIADMuOM:A9:H5" "CuIADMuOM:A3:HB"
  restraint function "93__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "93__restraint" "1.8" "3.0"
#
#Stage Name: 94  restraint
  restraint create "94__restraint" distance "CuIADMuOM:A8:H4" "CuIADMuOM:A8:H61"
  restraint function "94__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "94__restraint" "1.8" "4.0"
#
#Stage Name: 95  restraint
  restraint create "95__restraint" distance "CuIADMuOM:A2:HN2" "CuIADMuOM:A2:HA2"
  restraint function "95__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "95__restraint" "1.8" "5.0"
#
#Stage Name: 96  restraint
  restraint create "96__restraint" distance "CuIADMuOM:A2:HN2" "CuIADMuOM:A2:HA1"
  restraint function "96__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "96__restraint" "1.8" "5.0"
#
#Stage Name: 97  restraint
  restraint create "97__restraint" distance "CuIADMuOM:A1:HN2" "CuIADMuOM:A1:HB12"
  restraint function "97__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "97__restraint" "1.8" "5.0"
#
#Stage Name: 98  restraint
  restraint create "98__restraint" distance "CuIADMuOM:A2:X1" "CuIADMuOM:A2:X"
  restraint function "98__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "98__restraint" "1.8" "4.0"
#
#Stage Name: 99  restraint
  restraint create "99__restraint" distance "CuIADMuOM:A4:HN" "CuIADMuOM:A4:X1"
  restraint function "99__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "99__restraint" "1.8" "4.0"
#
#Stage Name: 100  restraint
  restraint create "100__restraint" distance "CuIADMuOM:A4:HN" "CuIADMuOM:A4:HA"
  restraint function "100__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "100__restraint" "1.8" "4.0"
#
#Stage Name: 101  restraint
  restraint create "101__restraint" distance "CuIADMuOM:A4:HN" "CuIADMuOM:A4:HB1"
  restraint function "101__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "101__restraint" "1.8" "3.0"
#
#Stage Name: 102  restraint
  restraint create "102__restraint" distance "CuIADMuOM:A4:HN" "CuIADMuOM:A4:HG2"
  restraint function "102__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "102__restraint" "1.8" "4.0"
#
#Stage Name: 103  restraint
  restraint create "103__restraint" distance "CuIADMuOM:A4:HN" "CuIADMuOM:A5:HB"
  restraint function "103__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "103__restraint" "1.8" "5.0"
#
#Stage Name: 104  restraint
  restraint create "104__restraint" distance "CuIADMuOM:A4:HN" "CuIADMuOM:A3:HB"
  restraint function "104__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "104__restraint" "1.8" "4.0"
#
#Stage Name: 105  restraint
  restraint create "105__restraint" distance "CuIADMuOM:A4:HN" "CuIADMuOM:A3:HA"
  restraint function "105__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "105__restraint" "1.8" "3.0"
#
#Stage Name: 106  restraint
  restraint create "106__restraint" distance "CuIADMuOM:A4:HN" "CuIADMuOM:A2:X"
  restraint function "106__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "106__restraint" "1.8" "6.0"
#
#Stage Name: 107  restraint
  restraint create "107__restraint" distance "CuIADMuOM:A5:HN" "CuIADMuOM:A5:X"
  restraint function "107__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "107__restraint" "1.8" "4.0"
#
#Stage Name: 108  restraint
  restraint create "108__restraint" distance "CuIADMuOM:A5:HN" "CuIADMuOM:A4:HA"
  restraint function "108__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "108__restraint" "1.8" "3.0"
#
#Stage Name: 109  restraint
  restraint create "109__restraint" distance "CuIADMuOM:A5:HN" "CuIADMuOM:A4:HB1"
  restraint function "109__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "109__restraint" "1.8" "5.0"
#
#Stage Name: 110  restraint
  restraint create "110__restraint" distance "CuIADMuOM:A5:HN" "CuIADMuOM:A5:HB"
  restraint function "110__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "110__restraint" "1.8" "4.0"
#
#Stage Name: 111  restraint
  restraint create "111__restraint" distance "CuIADMuOM:A5:HN" "CuIADMuOM:A5:HA"
  restraint function "111__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "111__restraint" "1.8" "5.0"
#
#Stage Name: 112  restraint
  restraint create "112__restraint" distance "CuIADMuOM:A3:HN" "CuIADMuOM:A3:HA"
  restraint function "112__restraint" flatBottomed "0.06" "0.06" "1000.0"
  restraint target "112__restraint" "1.8" "3.0"
#
  Entry H atom name         Submitted Coord H atom name
    1    HA2  BLM   1           2H       ALA   1 -14.758  26.818   2.425
    2    HA1  BLM   1           1H       ALA   1 -15.218  27.147   4.067
    3    H2   BLM   1           HA       ALA   1 -13.397  28.016   5.481
    4    HNC  BLM   1           HG       ALA   1 -14.198  31.033   6.492
    5    H3E  BLM   1          2HB1      ALA   1 -15.237  29.786   4.054
    6    H3X  BLM   1          1HB1      ALA   1 -15.317  29.192   5.727
    7    HB1  BLM   1          1HB2      ALA   1 -11.902  29.563   5.846
    8    HB2  BLM   1          2HB2      ALA   1 -11.478  29.366   4.351
    9    HD2  BLM   1           2HN      PYR   2 -17.903  33.004   7.884
   10    HD1  BLM   1           1HN      PYR   2 -17.716  32.608   6.206
   11    H5E  BLM   1           1HA      PYR   2 -15.757  34.163   5.157
   12    H5X  BLM   1           2HA      PYR   2 -14.309  33.734   6.046
   13    H6   BLM   1           HB       PYR   2 -16.299  31.562   5.296
   14    HF2  BLM   1          2HP7      PYR   2 -17.083  31.466   0.143
   15    HF1  BLM   1          1HP7      PYR   2 -17.722  32.842   0.847
   16    HAA  BLM   1          1HP8      PYR   2 -14.961  33.059  -1.124
   17    HAB  BLM   1          2HP8      PYR   2 -13.612  34.043  -0.489
   18    HAC  BLM   1          3HP8      PYR   2 -13.390  32.293  -0.784
   19    H13  BLM   1           HA       HIS   3 -10.166  35.248   2.336
   20    H14  BLM   1           HB       HIS   3  -9.131  35.258   4.694
   21    H28  BLM   1           HD2      HIS   3  -9.106  34.907   6.672
   22    H29  BLM   1           HE1      HIS   3 -11.959  32.119   7.871
   23    HNI  BLM   1           HE2      HIS   3 -10.049  33.416   8.680
   24    HNK  BLM   1           H        VAL   4  -9.722  32.279   3.370
   25    H34  BLM   1           HA       VAL   4  -9.384  31.062   5.209
   26    HO2  BLM   1           HG1      VAL   4  -6.276  29.641   4.029
   27    H31  BLM   1           HG2      VAL   4  -6.929  32.216   3.674
   28    HBA  BLM   1           1HD      VAL   4  -7.497  31.059   0.903
   29    HBB  BLM   1           2HD      VAL   4  -5.962  30.995   1.801
   30    HBC  BLM   1           3HD      VAL   4  -6.617  32.564   1.274
   31    H33  BLM   1           HB1      VAL   4  -8.927  29.989   3.070
   32    HCB  BLM   1          2HB2      VAL   4  -7.797  31.244   7.074
   33    HCC  BLM   1          3HB2      VAL   4  -6.479  30.702   5.983
   34    HCA  BLM   1          1HB2      VAL   4  -7.353  32.234   5.701
   35    HNL  BLM   1           H        THR   5  -7.859  29.276   7.158
   36    H37  BLM   1           HA       THR   5  -8.993  27.640   8.634
   37    H38  BLM   1           HB       THR   5  -9.696  30.565   8.130
   38    HO3  BLM   1           HG1      THR   5  -7.689  29.359   9.797
   39    HDB  BLM   1          2HG2      THR   5  -9.904  28.712  10.579
   40    HDC  BLM   1          3HG2      THR   5  -9.875  30.499  10.721
   41    HDA  BLM   1          1HG2      THR   5 -11.216  29.684   9.831
   42    HNM  BLM   1           1HN      BIT   6 -10.344  26.071   7.903
   43   HO59  BLM   1          HO4       GUL   8  -8.841  39.420   8.120
   44   HO58  BLM   1          HO3       GUL   8 -13.197  37.699   6.078
   45   1H61  BLM   1          1H6       GUL   8  -7.629  37.218   8.064
   46   2H61  BLM   1          2H6       GUL   8  -8.542  35.779   8.629
   47   HO61  BLM   1          H6        GUL   8  -7.930  37.588  10.185
   48    H60  BLM   1           H5       GUL   8 -10.491  36.402   7.577
   49    H63  BLM   1           H1       GUL   8  -9.354  37.544   4.271
   50    H57  BLM   1           H2       GUL   8 -10.360  39.393   5.033
   51    H58  BLM   1           H3       GUL   8 -11.981  39.688   6.650
   52    H59  BLM   1           H4       GUL   8 -11.053  38.342   8.451
   53    H69  BLM   1           H2       MAN   9 -14.115  38.443   3.087
   54    H68  BLM   1           H3       MAN   9 -12.376  36.539   2.915
   55    H67  BLM   1           H4       MAN   9 -11.795  38.065   0.260
   56    H65  BLM   1           H5       MAN   9 -10.422  37.191   2.738
   57    H64  BLM   1           H1       MAN   9 -12.301  40.150   3.755
   58   HO67  BLM   1          HO4       MAN   9 -11.841  35.874  -0.161
   59   HO69  BLM   1          HO2       MAN   9 -14.204  40.038   1.591
   60   1HNQ  BLM   1          1HN       MAN   9 -15.926  35.755   0.485
   61   2HNQ  BLM   1          2HN       MAN   9 -16.665  35.234   1.986
   62   HO66  BLM   1          H6        MAN   9  -9.110  39.149   0.031
   63   1H66  BLM   1          1H6       MAN   9  -8.813  36.965   0.864
   64   2H66  BLM   1          2H6       MAN   9  -8.355  37.675   2.416