REMA Input SHELXS/L INS file: casn.pdb REMA Parameters were exchanged from INS file to PDB format at 28-SEP-99 REMA TITL CASN: C11H15N5O5,H2O P212121 Z=4 SPring8 data at -20deg REMA CELL 0.834 17.9558 22.8603 4.9591 90.0 90.0 90.0 REMA ZERR 4 0.0016 0.0019 0.0002 0.0 0.0 0.0 REMA LATT -1 REMA SYMM 0.5-X,-Y,0.5+Z REMA SYMM -X,0.5+Y,0.5-Z REMA SYMM 0.5+X,0.5-Y,-Z REMA SFAC C H N O REMA UNIT 44 68 20 24 REMA WGHT 0.179000 REMA FVAR 5.25353 0.39173 REMA REM H1W 2 10.557000 10.166400 10.547000 -21.00000 -1.20000 REMA REM CASN: C11H15N5O5,H2O P212121 Z=4 SPring8 data at -20deg REMA REM 210 parameters refined using 0 restraints REMA CRYST1 17.956 22.860 4.959 90.00 90.00 90.00 P 1 4 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 0.055692 0.000000 0.000000 0.00000 SCALE2 0.000000 0.043744 0.000000 0.00000 SCALE3 0.000000 0.000000 0.201650 0.00000 ATOM 1 N1 AAA 1 6.222 4.070 2.597 1.00 5.21 ATOM 2 C2 AAA 1 5.245 4.321 3.551 1.00 4.87 ATOM 3 O2 AAA 1 4.734 5.419 3.699 1.00 6.43 ATOM 4 N3 AAA 1 4.902 3.240 4.344 1.00 5.03 ATOM 5 H3 AAA 1 4.297 3.357 4.944 1.00 3.95 ATOM 6 C4 AAA 1 5.462 2.000 4.235 1.00 4.85 ATOM 7 N4 AAA 1 5.042 1.074 5.062 1.00 5.36 ATOM 8 H4A AAA 1 4.437 1.259 5.644 1.00 3.95 ATOM 9 H4B AAA 1 5.373 0.281 5.022 1.00 3.95 ATOM 10 C5 AAA 1 6.452 1.800 3.264 1.00 5.39 ATOM 11 H5 AAA 1 6.856 0.969 3.157 1.00 3.95 ATOM 12 C6 AAA 1 6.802 2.848 2.492 1.00 5.49 ATOM 13 H6 AAA 1 7.472 2.727 1.858 1.00 3.95 ATOM 14 C7 AAA 1 6.754 5.202 1.824 1.00 5.68 ATOM 15 H7A AAA 1 6.031 5.799 1.574 1.00 3.95 ATOM 16 H7B AAA 1 7.174 4.877 1.012 1.00 3.95 ATOM 17 C8 AAA 1 7.775 5.952 2.672 1.00 8.14 ATOM 18 H8A AAA 1 7.307 6.464 3.350 1.00 3.95 ATOM 19 H8B AAA 1 8.341 5.308 3.127 1.00 3.95 ATOM 20 C9 AAA 1 8.650 6.889 1.862 1.00 5.71 ATOM 21 O9 AAA 1 8.680 6.861 0.626 1.00 6.89 ATOM 22 N10 AAA 1 9.417 7.678 2.594 1.00 5.28 ATOM 23 H10 AAA 1 9.293 7.720 3.444 1.00 3.95 ATOM 24 C10 AAA 1 10.468 8.474 1.981 1.00 4.88 ATOM 25 H1A AAA 1 10.880 7.910 1.294 1.00 3.95 ATOM 26 C11 AAA 1 9.951 9.722 1.265 1.00 5.83 ATOM 27 H1A AAA 1 10.672 10.086 0.728 1.00 3.95 ATOM 28 H1B AAA 1 9.244 9.453 0.658 1.00 3.95 ATOM 29 C12 AAA 1 9.433 10.795 2.133 1.00 5.72 ATOM 30 N13 AAA 1 9.472 11.970 1.525 1.00 6.99 ATOM 31 H3A AAA 1 9.223 12.679 1.943 1.00 3.95 ATOM 32 H3B AAA 1 9.747 12.025 0.712 1.00 3.95 ATOM 33 O14 AAA 1 9.061 10.662 3.259 1.00 8.09 ATOM 34 C15 AAA 1 11.558 8.772 3.009 1.00 4.70 ATOM 35 O15 AAA 1 11.775 7.934 3.894 1.00 5.82 ATOM 36 O16 AAA 1 12.205 9.849 2.873 1.00 6.12 ATOM 37 O1W AAA 1 8.759 14.309 2.403 1.00 9.56 ATOM 38 H1W AAA 1 7.942 15.218 2.703 1.00 3.95 ATOM 39 H2W AAA 1 8.222 14.082 3.148 1.00 3.95 ATOM 40 O2W AAA 1 7.055 14.960 3.713 11.00 6.91 ATOM 41 H3W AAA 1 6.164 15.952 3.923 11.00 3.95 ATOM 42 H4W AAA 1 7.085 13.625 4.192 11.00 3.95 END