REMA Input SHELXS/L INS file: o8.pdb REMA Parameters were exchanged from INS file to PDB format at 07-Sep-00 REMA TITL ascO8m (thr2,6=D-allo,D-allo) C38H60N8O12S4 SP8 100K mosflm REMA REM Og of thr2,6 is modified by methoxysulfonily REMA CELL 0.836 10.7824 19.6008 22.5195 90.0 90.0 90.0 REMA ZERR 4 0.0004 0.0003 0.0007 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 152 240 32 48 16 REMA REM RTAB_* chiv ca REMA REM RTAB_THR chiv cb REMA REM RTAB_ILE chiv cb REMA REM RTAB_THR chiv S1 REMA REM DFIX 1.50 0.01 C22 C23 REMA REM RESI 1 ILE REMA WGHT 0.133000 12.271700 REMA FVAR 0.99632 REMA REM RESI 2 THR REMA REM RESI 3 VAL REMA REM RESI 4 THZ REMA REM RESI 5 ILE REMA REM RESI 6 THR REMA REM RESI 7 VAL REMA REM RESI 8 THZ REMA REM ascO8m (thr2,6=D-allo,D-allo) C38H60N8O12S4 SP8 100K mosflm REMA REM 560 parameters refined using 0 restraints REMA CRYST1 10.782 19.601 22.520 90.00 90.00 90.00 P 212121 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 0.092744 0.000000 0.000000 0.00000 SCALE2 0.000000 0.051018 0.000000 0.00000 SCALE3 0.000000 0.000000 0.044406 0.00000 ATOM 2 N1 AAA 1 4.367 12.904 17.014 1.00 2.00 ATOM 3 H1 AAA 1 4.204 12.076 16.851 1.00 3.95 ATOM 4 C2 AAA 1 4.517 13.848 15.909 1.00 2.17 ATOM 5 H2 AAA 1 5.303 14.406 16.090 1.00 3.95 ATOM 6 C3 AAA 1 4.746 13.120 14.582 1.00 2.45 ATOM 7 H3 AAA 1 4.076 12.412 14.482 1.00 3.95 ATOM 8 C4 AAA 1 4.623 14.105 13.409 1.00 3.64 ATOM 9 H4A AAA 1 4.776 13.640 12.583 1.00 3.95 ATOM 10 H4B AAA 1 5.274 14.804 13.508 1.00 3.95 ATOM 11 H4C AAA 1 3.742 14.487 13.402 1.00 3.95 ATOM 12 C5 AAA 1 6.151 12.490 14.603 1.00 3.94 ATOM 13 H5A AAA 1 6.814 13.190 14.495 1.00 3.95 ATOM 14 H5B AAA 1 6.298 12.073 15.466 1.00 3.95 ATOM 15 C6 AAA 1 6.347 11.457 13.517 1.00 5.18 ATOM 16 H6A AAA 1 7.226 11.077 13.592 1.00 3.95 ATOM 17 H6B AAA 1 6.250 11.873 12.658 1.00 3.95 ATOM 18 H6C AAA 1 5.690 10.763 13.613 1.00 3.95 ATOM 19 C7 AAA 1 3.286 14.755 15.878 1.00 2.24 ATOM 20 O8 AAA 1 2.138 14.316 15.740 1.00 2.49 ATOM 21 N9 AAA 1 3.546 16.075 16.021 1.00 2.23 ATOM 22 H9 AAA 1 4.361 16.348 16.054 1.00 3.95 ATOM 23 C10 AAA 1 2.455 17.041 16.120 1.00 2.36 ATOM 24 H10 AAA 1 1.755 16.748 15.500 1.00 3.95 ATOM 25 C11 AAA 1 2.905 18.436 15.664 1.00 3.10 ATOM 26 H11 AAA 1 2.112 18.998 15.536 1.00 3.95 ATOM 27 C12 AAA 1 3.846 19.126 16.634 1.00 3.57 ATOM 28 H12A AAA 1 3.407 19.239 17.480 1.00 3.95 ATOM 29 H12B AAA 1 4.092 19.986 16.284 1.00 3.95 ATOM 30 H12C AAA 1 4.634 18.591 16.751 1.00 3.95 ATOM 31 O13 AAA 1 3.590 18.293 14.392 1.00 3.68 ATOM 32 S14 AAA 1 2.896 18.852 13.056 1.00 5.49 ATOM 33 O15 AAA 1 3.884 18.572 12.053 1.00 5.97 ATOM 34 O16 AAA 1 1.672 17.956 12.827 1.00 6.93 ATOM 35 C17 AAA 1 1.898 16.558 12.466 1.00 6.36 ATOM 36 H17A AAA 1 1.053 16.121 12.334 1.00 3.95 ATOM 37 H17B AAA 1 2.379 16.118 13.171 1.00 3.95 ATOM 38 H17C AAA 1 2.410 16.515 11.655 1.00 3.95 ATOM 39 C18 AAA 1 1.824 17.113 17.503 1.00 2.47 ATOM 40 O19 AAA 1 0.844 17.855 17.674 1.00 3.18 ATOM 41 N20 AAA 1 2.362 16.377 18.500 1.00 2.44 ATOM 42 H20 AAA 1 3.132 16.010 18.382 1.00 3.95 ATOM 43 C21 AAA 1 1.673 16.187 19.769 1.00 3.17 ATOM 44 H21 AAA 1 0.813 16.648 19.674 1.00 3.95 ATOM 45 C22 AAA 1 2.351 16.829 20.951 1.00 2.26 ATOM 46 H22 AAA 1 1.755 16.682 21.715 1.00 3.95 ATOM 47 C23 AAA 1 3.610 16.182 21.296 1.00 4.03 ATOM 48 H22A AAA 1 3.991 16.613 22.064 1.00 3.95 ATOM 49 H22B AAA 1 4.219 16.251 20.556 1.00 3.95 ATOM 50 H22C AAA 1 3.451 15.257 21.494 1.00 3.95 ATOM 51 C24 AAA 1 2.441 18.299 20.783 1.00 4.80 ATOM 52 H24A AAA 1 2.408 18.516 19.849 1.00 3.95 ATOM 53 H24B AAA 1 3.269 18.612 21.154 1.00 3.95 ATOM 54 H24C AAA 1 1.708 18.718 21.235 1.00 3.95 ATOM 55 C25 AAA 1 1.339 14.722 19.900 1.00 2.24 ATOM 56 N26 AAA 1 1.348 13.900 18.878 1.00 2.30 ATOM 57 C27 AAA 1 0.935 12.639 19.268 1.00 2.19 ATOM 58 C28 AAA 1 0.598 12.513 20.585 1.00 3.24 ATOM 59 H28 AAA 1 0.293 11.731 20.987 1.00 3.95 ATOM 60 S29 AAA 1 0.819 14.005 21.384 1.00 3.56 ATOM 61 C30 AAA 1 0.856 11.530 18.291 1.00 2.12 ATOM 62 O31 AAA 1 0.571 10.382 18.649 1.00 2.72 ATOM 63 N32 AAA 1 1.066 11.873 17.001 1.00 2.06 ATOM 64 H32 AAA 1 1.267 12.683 16.794 1.00 3.95 ATOM 65 C33 AAA 1 0.947 10.856 15.961 1.00 2.20 ATOM 66 H33 AAA 1 0.150 10.318 16.149 1.00 3.95 ATOM 67 C34 AAA 1 0.777 11.496 14.569 1.00 2.68 ATOM 68 H34 AAA 1 1.536 12.097 14.415 1.00 3.95 ATOM 69 C35 AAA 1 0.808 10.409 13.500 1.00 5.49 ATOM 70 H35A AAA 1 1.718 10.193 13.291 1.00 3.95 ATOM 71 H35B AAA 1 0.365 10.726 12.710 1.00 3.95 ATOM 72 H35C AAA 1 0.360 9.627 13.827 1.00 3.95 ATOM 73 C36 AAA 1 -0.512 12.327 14.507 1.00 3.59 ATOM 74 H36A AAA 1 -1.270 11.723 14.522 1.00 3.95 ATOM 75 H36B AAA 1 -0.562 12.879 15.303 1.00 3.95 ATOM 76 C37 AAA 1 -0.631 13.220 13.294 1.00 5.45 ATOM 77 H37A AAA 1 -1.452 13.714 13.340 1.00 3.95 ATOM 78 H37B AAA 1 -0.625 12.682 12.499 1.00 3.95 ATOM 79 H37C AAA 1 0.110 13.831 13.273 1.00 3.95 ATOM 80 C38 AAA 1 2.161 9.944 16.023 1.00 2.09 ATOM 81 O39 AAA 1 3.319 10.359 15.850 1.00 2.40 ATOM 82 N40 AAA 1 1.889 8.646 16.293 1.00 1.91 ATOM 83 H40 AAA 1 1.071 8.393 16.370 1.00 3.95 ATOM 84 C41 AAA 1 2.955 7.670 16.456 1.00 2.22 ATOM 85 H41 AAA 1 3.677 7.936 15.848 1.00 3.95 ATOM 86 C42 AAA 1 2.524 6.254 16.040 1.00 2.43 ATOM 87 H42 AAA 1 3.317 5.682 15.973 1.00 3.95 ATOM 88 C43 AAA 1 1.527 5.613 16.967 1.00 3.14 ATOM 89 H43A AAA 1 1.308 4.736 16.644 1.00 3.95 ATOM 90 H43B AAA 1 0.731 6.150 17.001 1.00 3.95 ATOM 91 H43C AAA 1 1.905 5.546 17.847 1.00 3.95 ATOM 92 O44 AAA 1 1.893 6.356 14.728 1.00 3.13 ATOM 93 S45 AAA 1 2.762 5.871 13.446 1.00 4.99 ATOM 94 O46 AAA 1 1.829 6.178 12.383 1.00 5.49 ATOM 95 O47 AAA 1 4.037 6.771 13.420 1.00 5.07 ATOM 96 C48 AAA 1 3.842 8.130 12.978 1.00 5.11 ATOM 97 H48A AAA 1 4.684 8.592 12.984 1.00 3.95 ATOM 98 H48B AAA 1 3.229 8.574 13.568 1.00 3.95 ATOM 99 H48C AAA 1 3.485 8.128 12.087 1.00 3.95 ATOM 100 C49 AAA 1 3.553 7.639 17.866 1.00 2.16 ATOM 101 O50 AAA 1 4.510 6.900 18.088 1.00 2.44 ATOM 102 N51 AAA 1 3.003 8.448 18.787 1.00 1.87 ATOM 103 H51 AAA 1 2.230 8.795 18.636 1.00 3.95 ATOM 104 C52 AAA 1 3.693 8.752 20.044 1.00 2.08 ATOM 105 H52 AAA 1 4.570 8.317 20.005 1.00 3.95 ATOM 106 C53 AAA 1 2.967 8.195 21.276 1.00 2.59 ATOM 107 H53 AAA 1 3.438 8.539 22.063 1.00 3.95 ATOM 108 C54 AAA 1 1.528 8.673 21.382 1.00 3.79 ATOM 109 H54A AAA 1 1.505 9.632 21.338 1.00 3.95 ATOM 110 H54B AAA 1 1.155 8.382 22.217 1.00 3.95 ATOM 111 H54C AAA 1 1.016 8.308 20.657 1.00 3.95 ATOM 112 C55 AAA 1 3.066 6.690 21.331 1.00 3.96 ATOM 113 H55A AAA 1 2.611 6.368 22.112 1.00 3.95 ATOM 114 H55B AAA 1 3.990 6.432 21.369 1.00 3.95 ATOM 115 H55C AAA 1 2.661 6.314 20.546 1.00 3.95 ATOM 116 C56 AAA 1 3.936 10.246 20.087 1.00 2.17 ATOM 117 N57 AAA 1 4.023 10.986 19.004 1.00 2.00 ATOM 118 C58 AAA 1 4.334 12.296 19.334 1.00 2.04 ATOM 119 C59 AAA 1 4.446 12.546 20.682 1.00 2.80 ATOM 120 H59 AAA 1 4.633 13.377 21.056 1.00 3.95 ATOM 121 S60 AAA 1 4.191 11.112 21.564 1.00 3.04 ATOM 122 C61 AAA 1 4.482 13.328 18.284 1.00 2.02 ATOM 123 O62 AAA 1 4.730 14.506 18.576 1.00 2.44 CONECT 2 3 4 122 CONECT 4 5 6 19 CONECT 6 7 8 12 CONECT 8 9 10 11 CONECT 12 13 14 15 CONECT 15 16 17 18 CONECT 19 20 21 CONECT 21 22 23 CONECT 23 24 25 39 CONECT 25 26 27 31 CONECT 27 28 29 30 CONECT 31 32 CONECT 32 33 34 CONECT 34 35 CONECT 35 36 37 38 CONECT 39 40 41 CONECT 41 42 43 CONECT 43 44 45 55 CONECT 45 46 47 51 CONECT 47 48 49 50 CONECT 51 52 53 54 CONECT 55 56 60 CONECT 56 57 CONECT 57 58 61 CONECT 58 59 60 CONECT 61 62 63 CONECT 63 64 65 CONECT 65 66 67 80 CONECT 67 68 69 73 CONECT 69 70 71 72 CONECT 73 74 75 76 CONECT 76 77 78 79 CONECT 80 81 82 CONECT 82 83 84 CONECT 84 85 86 100 CONECT 86 87 88 92 CONECT 88 89 90 91 CONECT 92 93 CONECT 93 94 95 CONECT 95 96 CONECT 96 97 98 99 CONECT 100 101 102 CONECT 102 103 104 CONECT 104 105 106 116 CONECT 106 107 108 112 CONECT 108 109 110 111 CONECT 112 113 114 115 CONECT 116 117 121 CONECT 117 118 CONECT 118 119 122 CONECT 119 120 121 CONECT 122 123 END