REMA Input SHELXS/L INS file: cthr2.pdb                               
REMA Parameters were exchanged from INS file to PDB format at 15-MAR-99
REMA TITL C-Thr: C11H16N4O5,H2O triclinic P1 Z=2 ABS CORRECTED
REMA CELL  1.5418 9.1648 9.9417 7.9928 110.731 102.439 88.960
REMA ZERR  2       .0050  .0043  .0057    .041    .052   .044
REMA LATT  -1
REMA SFAC  C H N O
REMA UNIT  22 36 8 12
REMA WGHT     0.169500    0.446800
REMA FVAR       20.28316
REMA REM   C-Thr: C11H16N4O5,H2O triclinic P1 Z=2 ABS CORRECTED
REMA REM     382 parameters refined using      3 restraints
REMA
CRYST1    9.165    9.942    7.993 110.73 102.44  88.96 P 1           2
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      0.109113 -0.001981  0.025021        0.00000
SCALE2      0.000000  0.100603  0.038640        0.00000
SCALE3      0.000000  0.000000  0.137245        0.00000
ATOM      1  N1  A       1       6.074   4.409   1.879  1.00  2.41
ATOM      2  C2  A       1       5.567   3.564   0.907  1.00  2.48
ATOM      3  O2  A       1       4.797   3.941   0.042  1.00  2.99
ATOM      4  N3  A       1       5.981   2.258   0.969  1.00  2.48
ATOM      5  H3  A       1       5.694   1.717   0.365  1.00  3.95
ATOM      6  C4  A       1       6.812   1.761   1.918  1.00  2.66
ATOM      7  N4  A       1       7.060   0.471   1.946  1.00  3.15
ATOM      8  H4A A       1       6.695  -0.049   1.366  1.00  3.95
ATOM      9  H4B A       1       7.586   0.147   2.544  1.00  3.95
ATOM     10  C5  A       1       7.377   2.677   2.839  1.00  2.75
ATOM     11  H5  A       1       8.015   2.397   3.456  1.00  3.95
ATOM     12  C6  A       1       6.972   3.961   2.802  1.00  2.67
ATOM     13  H6  A       1       7.315   4.560   3.426  1.00  3.95
ATOM     14  C7  A       1       5.586   5.805   1.918  1.00  2.67
ATOM     15  H7A A       1       5.647   6.188   1.029  1.00  3.95
ATOM     16  H7B A       1       6.157   6.325   2.506  1.00  3.95
ATOM     17  C8  A       1       4.158   5.906   2.402  1.00  2.64
ATOM     18  H8A A       1       3.633   5.221   1.961  1.00  3.95
ATOM     19  H8B A       1       3.801   6.767   2.135  1.00  3.95
ATOM     20  C9  A       1       3.987   5.756   3.902  1.00  2.33
ATOM     21  O9  A       1       4.926   5.483   4.642  1.00  3.18
ATOM     22  N10 A       1       2.734   5.966   4.317  1.00  2.50
ATOM     23  H10 A       1       2.150   6.174   3.720  1.00  3.95
ATOM     24  C10 A       1       2.276   5.871   5.698  1.00  2.47
ATOM     25  H10 A       1       1.428   6.361   5.722  1.00  3.95
ATOM     26  C11 A       1       3.210   6.630   6.658  1.00  2.40
ATOM     27  O10 A       1       3.504   7.814   6.313  1.00  3.21
ATOM     28  O11 A       1       3.563   6.106   7.728  1.00  3.07
ATOM     29  C12 A       1       1.930   4.443   6.123  1.00  2.86
ATOM     30  H2A A       1       1.653   4.454   7.063  1.00  3.95
ATOM     31  O12 A       1       3.089   3.641   6.002  1.00  3.54
ATOM     32  H12 A       1       3.071   2.782   6.453  1.00  3.95
ATOM     33  C13 A       1       0.792   3.884   5.288  1.00  3.95
ATOM     34  H3A A       1       0.552   3.014   5.615  1.00  3.95
ATOM     35  H3B A       1       1.071   3.815   4.372  1.00  3.95
ATOM     36  H3C A       1       0.033   4.469   5.348  1.00  3.95
ATOM     37  N1  B       2       0.068   3.741  -0.162  1.00  2.51
ATOM     38  C2  B       2       0.619   4.612   0.757  1.00  2.50
ATOM     39  O2  B       2       1.405   4.252   1.607  1.00  3.44
ATOM     40  N3  B       2       0.228   5.932   0.628  1.00  2.68
ATOM     41  H3  B       2       0.574   6.503   1.170  1.00  3.95
ATOM     42  C4  B       2      -0.657   6.393  -0.286  1.00  2.64
ATOM     43  N4  B       2      -0.856   7.676  -0.380  1.00  3.39
ATOM     44  H4A B       2      -0.428   8.216   0.134  1.00  3.95
ATOM     45  H4B B       2      -1.415   7.983  -0.957  1.00  3.95
ATOM     46  C5  B       2      -1.304   5.428  -1.105  1.00  2.73
ATOM     47  H5  B       2      -1.993   5.676  -1.678  1.00  3.95
ATOM     48  C6  B       2      -0.900   4.160  -1.032  1.00  2.68
ATOM     49  H6  B       2      -1.293   3.534  -1.596  1.00  3.95
ATOM     50  C7  B       2       0.544   2.346  -0.178  1.00  2.84
ATOM     51  H7A B       2      -0.079   1.807  -0.689  1.00  3.95
ATOM     52  H7B B       2       0.553   2.007   0.731  1.00  3.95
ATOM     53  C8  B       2       1.933   2.193  -0.774  1.00  2.66
ATOM     54  H8A B       2       2.547   2.767  -0.291  1.00  3.95
ATOM     55  H8B B       2       2.228   1.277  -0.650  1.00  3.95
ATOM     56  C9  B       2       2.004   2.533  -2.249  1.00  2.26
ATOM     57  O9  B       2       1.011   2.952  -2.855  1.00  3.25
ATOM     58  N10 B       2       3.180   2.383  -2.852  1.00  2.48
ATOM     59  H10 B       2       3.850   2.064  -2.417  1.00  3.95
ATOM     60  C10 B       2       3.329   2.758  -4.247  1.00  2.61
ATOM     61  H10 B       2       2.759   3.542  -4.390  1.00  3.95
ATOM     62  C11 B       2       2.854   1.681  -5.236  1.00  2.70
ATOM     63  O10 B       2       2.587   0.531  -4.795  1.00  3.28
ATOM     64  O11 B       2       2.751   2.033  -6.416  1.00  4.15
ATOM     65  C12 B       2       4.761   3.191  -4.577  1.00  3.08
ATOM     66  H2A B       2       4.782   3.501  -5.507  1.00  3.95
ATOM     67  O12 B       2       5.626   2.070  -4.463  1.00  3.99
ATOM     68  H12 B       2       6.051   1.964  -5.311  1.00  3.95
ATOM     69  C13 B       2       5.233   4.317  -3.694  1.00  5.03
ATOM     70  H3A B       2       5.256   4.020  -2.782  1.00  3.95
ATOM     71  H3B B       2       4.630   5.060  -3.773  1.00  3.95
ATOM     72  H3C B       2       6.113   4.589  -3.964  1.00  3.95
ATOM     73  O1W W       3       5.859   8.472   4.805  1.00  4.86
ATOM     74  H11 W       3       5.084   8.244   5.281  1.00  3.95
ATOM     75  H12 W       3       5.258   8.726   4.101  1.00  3.95
ATOM     76  O2W W       4       8.133   6.758   4.266  1.00  6.07
ATOM     77  H21 W       4       7.388   7.335   4.447  1.00  3.95
ATOM     78  H22 W       4       8.798   7.059   3.671  1.00  3.95
END