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