REMA Input SHELXS/L INS file: fascm.pdb REMA Parameters were exchanged from INS file to PDB format at 19-Dec-00 REMA TITL [Phe]ASC C39H49N8O6S2,H2O P212121 Z=4 SP8 -30C mosflm REMA CELL 0.8345 8.4525 14.3982 33.8976 90.0 90.0 90.0 REMA ZERR 4 0.0001 0.0002 0.0005 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 S REMA UNIT 156 208 32 28 8 REMA WGHT 0.023100 2.189400 REMA FVAR 1.48287 0.58586 REMA REM [Phe]ASC C39H49N8O6S2,H2O P212121 Z=4 SP8 -30C mosflm REMA REM 515 parameters refined using 0 restraints REMA CRYST1 8.453 14.398 33.898 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 0.118308 0.000000 0.000000 0.00000 SCALE2 0.000000 0.069453 0.000000 0.00000 SCALE3 0.000000 0.000000 0.029501 0.00000 ATOM 1 N PHE 1 2.997 8.406 5.454 1.00 2.47 ATOM 2 H0 PHE 1 2.965 8.797 4.689 1.00 3.95 ATOM 3 CA PHE 1 2.372 7.093 5.609 1.00 2.50 ATOM 4 HA PHE 1 1.790 7.120 6.397 1.00 3.95 ATOM 5 CB PHE 1 1.497 6.811 4.372 1.00 3.37 ATOM 6 HB1 PHE 1 0.670 7.311 4.463 1.00 3.95 ATOM 7 HB2 PHE 1 1.957 7.152 3.589 1.00 3.95 ATOM 8 CG PHE 1 1.153 5.366 4.127 1.00 3.07 ATOM 9 CD1 PHE 1 0.529 4.574 5.065 1.00 4.49 ATOM 10 HD1 PHE 1 0.302 4.927 5.895 1.00 3.95 ATOM 11 CE1 PHE 1 0.236 3.232 4.769 1.00 6.54 ATOM 12 HE1 PHE 1 -0.188 2.703 5.404 1.00 3.95 ATOM 13 CZ PHE 1 0.567 2.699 3.558 1.00 8.05 ATOM 14 HZ PHE 1 0.376 1.809 3.370 1.00 3.95 ATOM 15 CE2 PHE 1 1.181 3.479 2.625 1.00 8.49 ATOM 16 HE2 PHE 1 1.409 3.116 1.800 1.00 3.95 ATOM 17 CD2 PHE 1 1.471 4.812 2.891 1.00 5.67 ATOM 18 HD2 PHE 1 1.879 5.336 2.241 1.00 3.95 ATOM 19 C3 OXZ 2 3.407 6.031 5.823 1.00 2.09 ATOM 20 N OXZ 2 3.539 5.329 6.872 1.00 2.30 ATOM 21 CA OXZ 2 4.732 4.500 6.666 1.00 2.34 ATOM 22 HA OXZ 2 4.537 3.565 6.882 1.00 3.95 ATOM 23 CB OXZ 2 5.049 4.646 5.158 1.00 2.66 ATOM 24 HB OXZ 2 6.006 4.813 5.022 1.00 3.95 ATOM 25 OG1 OXZ 2 4.265 5.821 4.783 1.00 2.32 ATOM 26 CG2 OXZ 2 4.600 3.462 4.352 1.00 4.75 ATOM 27 H2A OXZ 2 4.820 3.602 3.428 1.00 3.95 ATOM 28 H2B OXZ 2 3.650 3.355 4.442 1.00 3.95 ATOM 29 H2C OXZ 2 5.042 2.671 4.670 1.00 3.95 ATOM 30 C OXZ 2 5.935 4.988 7.470 1.00 2.46 ATOM 31 O OXZ 2 6.919 4.252 7.597 1.00 3.61 ATOM 32 N val 3 5.884 6.251 7.897 1.00 2.56 ATOM 33 H0 val 3 5.118 6.628 8.002 1.00 3.95 ATOM 34 CA val 3 7.096 7.005 8.190 1.00 2.67 ATOM 35 HA val 3 7.847 6.388 8.072 1.00 3.95 ATOM 36 CB val 3 7.165 7.516 9.644 1.00 3.42 ATOM 37 HB val 3 7.972 8.064 9.732 1.00 3.95 ATOM 38 CG1 val 3 5.972 8.378 10.031 1.00 4.53 ATOM 39 H1A val 3 5.905 9.121 9.427 1.00 3.95 ATOM 40 H1B val 3 6.090 8.703 10.927 1.00 3.95 ATOM 41 H1C val 3 5.169 7.854 9.984 1.00 3.95 ATOM 42 CG2 val 3 7.306 6.318 10.586 1.00 5.12 ATOM 43 H2A val 3 8.064 5.791 10.322 1.00 3.95 ATOM 44 H2B val 3 6.512 5.781 10.543 1.00 3.95 ATOM 45 H2C val 3 7.433 6.632 11.485 1.00 3.95 ATOM 46 C3 THZ 4 7.232 8.071 7.111 1.00 2.60 ATOM 47 N THZ 4 6.685 7.978 5.924 1.00 2.68 ATOM 48 CA THZ 4 7.070 9.035 5.110 1.00 2.79 ATOM 49 CB THZ 4 7.916 9.936 5.681 1.00 3.43 ATOM 50 HB THZ 4 8.266 10.687 5.257 1.00 3.95 ATOM 51 SG THZ 4 8.244 9.472 7.316 1.00 3.52 ATOM 52 C THZ 4 6.610 9.140 3.703 1.00 2.79 ATOM 53 O THZ 4 6.942 10.094 3.006 1.00 4.20 ATOM 54 N ILE 5 5.853 8.125 3.248 1.00 2.48 ATOM 55 H0 ILE 5 5.632 7.486 3.780 1.00 3.95 ATOM 56 CA ILE 5 5.399 8.098 1.850 1.00 2.62 ATOM 57 HA ILE 5 6.137 8.419 1.291 1.00 3.95 ATOM 58 CB ILE 5 5.080 6.652 1.420 1.00 3.40 ATOM 59 HB ILE 5 4.464 6.272 2.081 1.00 3.95 ATOM 60 CG1 ILE 5 4.366 6.651 0.055 1.00 4.81 ATOM 61 H1A ILE 5 3.578 7.198 0.105 1.00 3.95 ATOM 62 H1B ILE 5 4.118 5.753 -0.177 1.00 3.95 ATOM 63 H1C ILE 5 4.957 7.003 -0.616 1.00 3.95 ATOM 64 CG2 ILE 5 6.341 5.793 1.408 1.00 5.85 ATOM 65 H2A ILE 5 6.808 5.929 2.247 1.00 3.95 ATOM 66 H2B ILE 5 6.072 4.861 1.374 1.00 3.95 ATOM 67 CD ILE 5 7.232 6.024 0.374 1.00 5.24 ATOM 68 HD1 ILE 5 7.987 5.437 0.466 1.00 3.95 ATOM 69 HD2 ILE 5 7.531 6.935 0.407 1.00 3.95 ATOM 70 HD3 ILE 5 6.798 5.858 -0.466 1.00 3.95 ATOM 75 C3 OXZ 6 4.250 9.041 1.672 1.00 2.40 ATOM 76 N OXZ 6 4.229 10.064 0.914 1.00 2.90 ATOM 77 CA OXZ 6 2.943 10.748 1.166 1.00 3.10 ATOM 78 HA OXZ 6 2.500 10.960 0.318 1.00 3.95 ATOM 79 CB OXZ 6 2.108 9.735 1.964 1.00 2.97 ATOM 80 HB OXZ 6 1.690 10.170 2.736 1.00 3.95 ATOM 81 OG1 OXZ 6 3.131 8.767 2.410 1.00 2.72 ATOM 82 CG2 OXZ 6 1.071 9.000 1.148 1.00 4.00 ATOM 83 H2A OXZ 6 0.593 8.390 1.714 1.00 3.95 ATOM 84 H2B OXZ 6 1.504 8.511 0.445 1.00 3.95 ATOM 85 H2C OXZ 6 0.456 9.632 0.768 1.00 3.95 ATOM 86 C OXZ 6 3.133 12.018 1.996 1.00 3.81 ATOM 87 O OXZ 6 2.196 12.764 2.191 1.00 7.29 ATOM 88 N val 7 4.354 12.205 2.518 1.00 2.94 ATOM 89 H0 val 7 5.034 11.826 2.152 1.00 3.95 ATOM 90 CA val 7 4.547 13.038 3.694 1.00 3.00 ATOM 91 HA val 7 3.739 13.583 3.797 1.00 3.95 ATOM 92 CB val 7 5.733 14.010 3.548 1.00 3.66 ATOM 93 HB val 7 5.821 14.506 4.388 1.00 3.95 ATOM 94 CG1 val 7 5.419 15.017 2.439 1.00 4.55 ATOM 95 H1A val 7 4.580 15.446 2.624 1.00 3.95 ATOM 96 H1B val 7 5.365 14.559 1.597 1.00 3.95 ATOM 97 H1C val 7 6.115 15.677 2.400 1.00 3.95 ATOM 98 CG2 val 7 7.066 13.315 3.271 1.00 4.52 ATOM 99 H2A val 7 7.251 12.686 3.972 1.00 3.95 ATOM 100 H2B val 7 7.767 13.970 3.236 1.00 3.95 ATOM 101 H2C val 7 7.017 12.853 2.431 1.00 3.95 ATOM 102 C3 THZ 8 4.619 12.112 4.903 1.00 2.67 ATOM 103 N THZ 8 4.046 10.933 4.925 1.00 2.91 ATOM 104 CA THZ 8 4.169 10.362 6.186 1.00 2.82 ATOM 105 CB THZ 8 4.853 11.104 7.093 1.00 3.31 ATOM 106 HB THZ 8 5.025 10.842 7.969 1.00 3.95 ATOM 107 SG THZ 8 5.356 12.587 6.403 1.00 3.32 ATOM 108 C THZ 8 3.619 9.018 6.474 1.00 2.50 ATOM 109 O THZ 8 3.706 8.521 7.600 1.00 3.42 ATOM 110 O HOH 9 2.045 8.670 10.000 1.00 4.48 ATOM 111 H1 HOH 9 2.621 8.632 9.161 1.00 3.95 ATOM 112 H2 HOH 9 1.914 9.585 9.807 1.00 3.95 END