REMA Parameters were exchanged from INS file to PDB format at 24-Nov-01
REMA TITL Ceratospongamide: C41H48N7O6S P4/mmm AFC spot-upper
REMA CELL  1.5418 12.8053 12.8052 54.0132 90.0 90.0 90.0
REMA ZERR       8   .0023   .0031   .0106  0.0  0.0  0.0
REMA LATT  -1
REMA REM  P41 21 2
REMA SYMM  -X,-Y,0.5+Z
REMA SYMM  0.5-Y,0.5+X,0.25+Z
REMA SYMM  0.5+Y,0.5-X,0.75+Z
REMA SYMM  0.5-X,0.5+Y,0.25-Z
REMA SYMM  0.5+X,0.5-Y,0.75-Z
REMA SYMM  Y,X,-Z
REMA SYMM  -Y,-X,0.5-Z
REMA SFAC  C H N O S
REMA UNIT  328 392 56 48 8
REMA WGHT     0.002000    5.200000
REMA FVAR        0.56606
REMA REM  R1 =  0.0981 for   2203 Fo > 4sig(Fo)  and  0.2172 for all   4062 data
REMA
CRYST1   12.805   12.805   54.013  90.00  90.00  90.00 P 41212       8
ORIGX1      1.000000  0.000000  0.000000        0.00000
ORIGX2      0.000000  1.000000  0.000000        0.00000
ORIGX3      0.000000  0.000000  1.000000        0.00000
SCALE1      0.078093  0.000000  0.000000        0.00000
SCALE2      0.000000  0.078093  0.000000        0.00000
SCALE3      0.000000  0.000000  0.018514        0.00000
ATOM      1  N1  AAA     1      12.325  10.805  10.832  1.00  5.38
ATOM      2  H1  AAA     1      12.229  10.124  11.348  1.00  3.95
ATOM      3  C2  AAA     1      13.465  10.859   9.883  1.00  5.48
ATOM      4  H2  AAA     1      13.579  11.796   9.620  1.00  3.95
ATOM      5  C3  AAA     1      14.801  10.400  10.558  1.00  6.34
ATOM      6  H3  AAA     1      15.499  10.429   9.871  1.00  3.95
ATOM      7  C4  AAA     1      15.201  11.338  11.629  1.00  9.30
ATOM      8  H4A AAA     1      15.276  12.224  11.267  1.00  3.95
ATOM      9  H4B AAA     1      16.048  11.068  11.992  1.00  3.95
ATOM     10  H4C AAA     1      14.538  11.332  12.324  1.00  3.95
ATOM     11  C5  AAA     1      14.742   9.008  11.067  1.00  8.88
ATOM     12  H5A AAA     1      14.261   8.469  10.419  1.00  3.95
ATOM     13  H5B AAA     1      14.223   9.007  11.886  1.00  3.95
ATOM     14  C6  AAA     1      16.078   8.333  11.348  1.00 13.07
ATOM     15  H6A AAA     1      15.924   7.446  11.681  1.00  3.95
ATOM     16  H6B AAA     1      16.561   8.842  12.003  1.00  3.95
ATOM     17  H6C AAA     1      16.589   8.286  10.537  1.00  3.95
ATOM     18  C7  AAA     1      13.170  10.107   8.676  1.00  4.70
ATOM     19  N8  AAA     1      12.265   9.203   8.507  1.00  5.83
ATOM     20  C9  AAA     1      12.410   8.695   7.192  1.00  5.69
ATOM     21  H9  AAA     1      11.602   8.911   6.681  1.00  3.95
ATOM     22  C10 AAA     1      13.623   9.497   6.585  1.00  6.35
ATOM     23  H10 AAA     1      14.359   8.886   6.372  1.00  3.95
ATOM     24  O11 AAA     1      13.990  10.348   7.655  1.00  5.95
ATOM     25  C12 AAA     1      13.257  10.300   5.382  1.00  8.34
ATOM     26 H12A AAA     1      14.035  10.755   5.052  1.00  3.95
ATOM     27 H12B AAA     1      12.587  10.945   5.620  1.00  3.95
ATOM     28 H12C AAA     1      12.913   9.718   4.701  1.00  3.95
ATOM     29  C13 AAA     1      12.631   7.193   7.143  1.00  6.62
ATOM     30  O14 AAA     1      12.710   6.650   5.999  1.00  8.17
ATOM     31  N15 AAA     1      12.768   6.590   8.245  1.00  6.01
ATOM     32  H15 AAA     1      12.708   7.030   8.982  1.00  3.95
ATOM     33  C16 AAA     1      13.024   5.166   8.282  1.00  5.93
ATOM     34  H16 AAA     1      12.509   4.719   7.579  1.00  3.95
ATOM     35  C17 AAA     1      14.532   4.855   8.105  1.00  7.34
ATOM     36 H17A AAA     1      15.030   5.290   8.815  1.00  3.95
ATOM     37 H17B AAA     1      14.834   5.226   7.261  1.00  3.95
ATOM     38  C18 AAA     1      14.843   3.335   8.128  1.00  6.66
ATOM     39  C19 AAA     1      14.494   2.628   7.077  1.00  9.47
ATOM     40  H19 AAA     1      14.002   3.113   6.454  1.00  3.95
ATOM     41  C20 AAA     1      14.701   1.342   6.713  1.00 22.05
ATOM     42  H20 AAA     1      14.476   0.947   5.902  1.00  3.95
ATOM     43  C21 AAA     1      15.358   0.692   7.871  1.00 17.67
ATOM     44  H21 AAA     1      15.502  -0.225   7.819  1.00  3.95
ATOM     45  C22 AAA     1      15.764   1.317   8.988  1.00 11.98
ATOM     46  H22 AAA     1      16.217   0.845   9.649  1.00  3.95
ATOM     47  C23 AAA     1      15.492   2.728   9.158  1.00  8.60
ATOM     48  H23 AAA     1      15.746   3.191   9.924  1.00  3.95
ATOM     49  C24 AAA     1      12.515   4.672   9.727  1.00  6.01
ATOM     50  O25 AAA     1      13.169   5.026  10.687  1.00  9.62
ATOM     51  N26 AAA     1      11.423   3.938   9.802  1.00  5.61
ATOM     52  C27 AAA     1      10.577   3.532   8.653  1.00  5.84
ATOM     53  H27 AAA     1      11.104   3.055   7.978  1.00  3.95
ATOM     54  C28 AAA     1       9.634   2.603   9.359  1.00  6.98
ATOM     55 H28A AAA     1       8.784   2.565   8.893  1.00  3.95
ATOM     56 H28B AAA     1      10.006   1.708   9.399  1.00  3.95
ATOM     57  C29 AAA     1       9.456   3.141  10.699  1.00  7.30
ATOM     58 H29A AAA     1       9.143   2.458  11.312  1.00  3.95
ATOM     59 H29B AAA     1       8.830   3.881  10.699  1.00  3.95
ATOM     60  C30 AAA     1      10.832   3.597  11.056  1.00  6.52
ATOM     61 H30A AAA     1      10.799   4.367  11.645  1.00  3.95
ATOM     62 H30B AAA     1      11.329   2.888  11.493  1.00  3.95
ATOM     63  C31 AAA     1       9.867   4.759   8.039  1.00  4.94
ATOM     64  N32 AAA     1       9.524   5.768   8.790  1.00  4.52
ATOM     65  C33 AAA     1       8.913   6.687   7.969  1.00  4.90
ATOM     66  C34 AAA     1       8.701   6.370   6.729  1.00  6.32
ATOM     67  H34 AAA     1       8.241   6.895   6.115  1.00  3.95
ATOM     68  S35 AAA     1       9.398   4.829   6.391  1.00  5.55
ATOM     69  C36 AAA     1       8.490   8.051   8.527  1.00  6.28
ATOM     70  O37 AAA     1       7.997   8.910   7.849  1.00  6.25
ATOM     71  N38 AAA     1       8.791   8.157   9.833  1.00  5.29
ATOM     72  H38 AAA     1       9.081   7.470  10.262  1.00  3.95
ATOM     73  C39 AAA     1       8.626   9.459  10.544  1.00  5.09
ATOM     74  H39 AAA     1       8.990  10.213  10.035  1.00  3.95
ATOM     75  C40 AAA     1       7.109   9.623  10.850  1.00  7.52
ATOM     76 H40A AAA     1       6.603   9.522  10.028  1.00  3.95
ATOM     77 H40B AAA     1       6.828   8.924  11.461  1.00  3.95
ATOM     78  C41 AAA     1       6.808  10.959  11.454  1.00  4.94
ATOM     79  C42 AAA     1       6.638  12.034  10.589  1.00  7.19
ATOM     80  H42 AAA     1       6.717  11.902   9.672  1.00  3.95
ATOM     81  C43 AAA     1       6.360  13.266  11.062  1.00 10.10
ATOM     82  H43 AAA     1       6.235  13.963  10.459  1.00  3.95
ATOM     83  C44 AAA     1       6.263  13.504  12.313  1.00 10.11
ATOM     84  H44 AAA     1       6.055  14.367  12.590  1.00  3.95
ATOM     85  C45 AAA     1       6.457  12.526  13.269  1.00  9.42
ATOM     86  H45 AAA     1       6.430  12.719  14.178  1.00  3.95
ATOM     87  C46 AAA     1       6.705  11.172  12.780  1.00  6.80
ATOM     88  H46 AAA     1       6.790  10.465  13.378  1.00  3.95
ATOM     89  C47 AAA     1       9.378   9.223  11.879  1.00  5.87
ATOM     90  O48 AAA     1       9.357   8.184  12.467  1.00  8.29
ATOM     91  N49 AAA     1      10.063  10.323  12.319  1.00  5.30
ATOM     92  C50 AAA     1      10.167  11.657  11.712  1.00  4.89
ATOM     93  H50 AAA     1       9.362  11.889  11.204  1.00  3.95
ATOM     94  C51 AAA     1      10.325  12.555  13.003  1.00  6.58
ATOM     95 H51A AAA     1      10.812  13.367  12.789  1.00  3.95
ATOM     96 H51B AAA     1       9.453  12.801  13.350  1.00  3.95
ATOM     97  C52 AAA     1      11.047  11.786  13.975  1.00  8.23
ATOM     98 H52A AAA     1      10.823  12.072  14.875  1.00  3.95
ATOM     99 H52B AAA     1      12.004  11.880  13.846  1.00  3.95
ATOM    100  C53 AAA     1      10.583  10.258  13.727  1.00  6.94
ATOM    101 H53A AAA     1      11.330   9.644  13.801  1.00  3.95
ATOM    102 H53B AAA     1       9.888   9.994  14.349  1.00  3.95
ATOM    103  C54 AAA     1      11.422  11.841  10.890  1.00  4.92
ATOM    104  O55 AAA     1      11.593  12.862  10.209  1.00  9.22
END