REMA Input SHELXS/L INS file: aibascm.pdb REMA Parameters were exchanged from INS file to PDB format at 12-MAY-00 REMA TITL AibASC: C34H48N8O6S2 Z=2 P21 SP8 100K DMSO 991118 mosflm REMA CELL 0.835 12.9839 10.1151 14.4747 90.0 104.1227 90.0 REMA ZERR 2 0.0004 0.0003 0.0005 0.0 0.0024 0.0 REMA LATT -1 REMA SYMM -X,0.5+Y,-Z REMA SFAC C H N O S REMA UNIT 68 96 16 12 4 REMA WGHT 0.060500 1.591100 REMA FVAR 3.05131 REMA REM AibASC: C34H48N8O6S2 Z=2 P21 SP8 100K DMSO 991118 mosflm REMA REM 461 parameters refined using 0 restraints REMA CRYST1 12.984 10.115 14.475 90.00 104.12 90.00 P 21 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 0.077018 0.000000 0.019378 0.00000 SCALE2 0.000000 0.098862 0.000000 0.00000 SCALE3 0.000000 0.000000 0.071239 0.00000 ATOM 1 N AIB 1 9.517 1.437 3.339 1.00 1.57 ATOM 2 H0 AIB 1 8.957 1.248 3.963 1.00 3.95 ATOM 3 CA AIB 1 9.389 0.744 2.042 1.00 1.51 ATOM 4 CB1 AIB 1 10.697 0.041 1.662 1.00 1.94 ATOM 5 H1A AIB 1 11.393 0.694 1.560 1.00 3.95 ATOM 6 H1B AIB 1 10.578 -0.433 0.836 1.00 3.95 ATOM 7 H1C AIB 1 10.939 -0.580 2.354 1.00 3.95 ATOM 8 CB2 AIB 1 8.272 -0.294 2.170 1.00 2.08 ATOM 9 H2A AIB 1 8.493 -0.917 2.865 1.00 3.95 ATOM 10 H2B AIB 1 8.174 -0.763 1.338 1.00 3.95 ATOM 11 H2C AIB 1 7.448 0.149 2.386 1.00 3.95 ATOM 12 C3 OXZ 2 8.994 1.751 0.979 1.00 1.54 ATOM 13 N OXZ 2 9.700 2.144 -0.010 1.00 1.36 ATOM 14 CA OXZ 2 8.903 3.170 -0.689 1.00 1.50 ATOM 15 HA OXZ 2 8.934 3.037 -1.660 1.00 3.95 ATOM 16 CB OXZ 2 7.472 2.940 -0.162 1.00 1.74 ATOM 17 HB OXZ 2 7.015 3.795 -0.019 1.00 3.95 ATOM 18 OG1 OXZ 2 7.729 2.272 1.114 1.00 1.78 ATOM 19 CG2 OXZ 2 6.633 2.028 -1.027 1.00 2.04 ATOM 20 H2A OXZ 2 7.112 1.212 -1.191 1.00 3.95 ATOM 21 H2B OXZ 2 6.445 2.462 -1.862 1.00 3.95 ATOM 22 H2C OXZ 2 5.808 1.830 -0.577 1.00 3.95 ATOM 23 C OXZ 2 9.336 4.597 -0.335 1.00 1.80 ATOM 24 O OXZ 2 8.767 5.544 -0.860 1.00 2.62 ATOM 25 N VAL 3 10.304 4.733 0.603 1.00 1.64 ATOM 26 H0 VAL 3 10.807 4.063 0.799 1.00 3.95 ATOM 27 CA VAL 3 10.498 5.995 1.276 1.00 1.70 ATOM 28 HA VAL 3 9.969 6.655 0.781 1.00 3.95 ATOM 29 CB VAL 3 11.956 6.496 1.247 1.00 2.14 ATOM 30 HB VAL 3 12.012 7.290 1.819 1.00 3.95 ATOM 31 CG1 VAL 3 12.311 6.923 -0.184 1.00 2.76 ATOM 32 H1A VAL 3 13.211 7.258 -0.203 1.00 3.95 ATOM 33 H1B VAL 3 11.707 7.611 -0.472 1.00 3.95 ATOM 34 H1C VAL 3 12.238 6.167 -0.770 1.00 3.95 ATOM 35 CG2 VAL 3 12.955 5.462 1.779 1.00 2.93 ATOM 36 H2A VAL 3 12.766 5.280 2.702 1.00 3.95 ATOM 37 H2B VAL 3 13.847 5.807 1.697 1.00 3.95 ATOM 38 H2C VAL 3 12.878 4.651 1.270 1.00 3.95 ATOM 39 C3 THZ 4 9.879 5.901 2.659 1.00 1.61 ATOM 40 N THZ 4 8.851 5.149 2.945 1.00 1.87 ATOM 41 CA THZ 4 8.397 5.390 4.239 1.00 1.92 ATOM 42 CB THZ 4 9.096 6.319 4.947 1.00 2.05 ATOM 43 HB THZ 4 8.911 6.580 5.820 1.00 3.95 ATOM 44 SG THZ 4 10.376 6.935 3.974 1.00 2.00 ATOM 45 C THZ 4 7.241 4.648 4.774 1.00 1.76 ATOM 46 O THZ 4 6.800 4.877 5.898 1.00 2.82 ATOM 47 N ILE 5 6.679 3.752 3.925 1.00 1.66 ATOM 48 H0 ILE 5 7.041 3.599 3.160 1.00 3.95 ATOM 49 CA ILE 5 5.460 3.046 4.311 1.00 1.90 ATOM 50 HA ILE 5 4.910 3.671 4.829 1.00 3.95 ATOM 51 CB ILE 5 4.638 2.615 3.089 1.00 2.07 ATOM 52 HB ILE 5 5.168 1.973 2.571 1.00 3.95 ATOM 53 CG1 ILE 5 3.361 1.912 3.570 1.00 2.95 ATOM 54 H1A ILE 5 2.890 2.486 4.178 1.00 3.95 ATOM 55 H1B ILE 5 3.594 1.095 4.017 1.00 3.95 ATOM 56 H1C ILE 5 2.801 1.716 2.815 1.00 3.95 ATOM 57 CG2 ILE 5 4.304 3.815 2.183 1.00 2.27 ATOM 58 H2A ILE 5 5.125 4.121 1.766 1.00 3.95 ATOM 59 H2B ILE 5 3.715 3.510 1.475 1.00 3.95 ATOM 60 CD ILE 5 3.645 5.004 2.879 1.00 3.03 ATOM 61 HD1 ILE 5 2.845 4.711 3.323 1.00 3.95 ATOM 62 HD2 ILE 5 3.422 5.673 2.227 1.00 3.95 ATOM 63 HD3 ILE 5 4.252 5.374 3.523 1.00 3.95 ATOM 64 C3 OXZ 6 5.809 1.903 5.212 1.00 2.04 ATOM 65 N OXZ 6 5.506 1.822 6.445 1.00 2.38 ATOM 66 CA OXZ 6 6.202 0.621 6.957 1.00 2.58 ATOM 67 HA OXZ 6 5.590 0.071 7.489 1.00 3.95 ATOM 68 CB OXZ 6 6.657 -0.147 5.690 1.00 2.73 ATOM 69 HB OXZ 6 7.581 -0.457 5.793 1.00 3.95 ATOM 70 OG1 OXZ 6 6.582 0.900 4.661 1.00 2.15 ATOM 71 CG2 OXZ 6 5.757 -1.299 5.298 1.00 4.24 ATOM 72 H2A OXZ 6 4.847 -0.996 5.263 1.00 3.95 ATOM 73 H2B OXZ 6 5.836 -2.002 5.946 1.00 3.95 ATOM 74 H2C OXZ 6 6.017 -1.628 4.434 1.00 3.95 ATOM 75 C OXZ 6 7.429 1.008 7.785 1.00 2.52 ATOM 76 O OXZ 6 8.139 0.128 8.276 1.00 3.37 ATOM 77 N VAL 7 7.694 2.327 7.900 1.00 2.38 ATOM 78 H0 VAL 7 7.081 2.902 7.718 1.00 3.95 ATOM 79 CA VAL 7 9.008 2.784 8.328 1.00 2.20 ATOM 80 HA VAL 7 9.422 2.036 8.808 1.00 3.95 ATOM 81 CB VAL 7 8.995 3.982 9.307 1.00 2.66 ATOM 82 HB VAL 7 9.915 4.116 9.616 1.00 3.95 ATOM 83 CG1 VAL 7 8.146 3.627 10.536 1.00 3.42 ATOM 84 H1A VAL 7 8.244 4.312 11.202 1.00 3.95 ATOM 85 H1B VAL 7 8.441 2.787 10.897 1.00 3.95 ATOM 86 H1C VAL 7 7.224 3.559 10.280 1.00 3.95 ATOM 87 CG2 VAL 7 8.531 5.293 8.674 1.00 3.21 ATOM 88 H2A VAL 7 9.116 5.522 7.948 1.00 3.95 ATOM 89 H2B VAL 7 8.551 5.991 9.333 1.00 3.95 ATOM 90 H2C VAL 7 7.636 5.190 8.344 1.00 3.95 ATOM 91 C3 THZ 8 9.858 3.026 7.082 1.00 1.88 ATOM 92 N THZ 8 9.570 2.517 5.910 1.00 2.06 ATOM 93 CA THZ 8 10.571 2.840 4.997 1.00 1.95 ATOM 94 CB THZ 8 11.606 3.582 5.464 1.00 1.96 ATOM 95 HB THZ 8 12.334 3.868 4.961 1.00 3.95 ATOM 96 SG THZ 8 11.359 3.911 7.129 1.00 2.16 ATOM 97 C THZ 8 10.479 2.358 3.591 1.00 1.52 ATOM 98 O THZ 8 11.281 2.773 2.747 1.00 1.88 CONECT 1 2 3 97 CONECT 3 4 8 12 CONECT 4 5 6 7 CONECT 8 9 10 11 CONECT 12 13 18 CONECT 13 14 CONECT 14 15 16 23 CONECT 16 17 18 19 CONECT 19 20 21 22 CONECT 23 24 25 CONECT 25 26 27 CONECT 27 28 29 39 CONECT 29 30 31 35 CONECT 31 32 33 34 CONECT 35 36 37 38 CONECT 39 40 44 CONECT 40 41 CONECT 41 42 45 CONECT 42 43 44 CONECT 45 46 47 CONECT 47 48 49 CONECT 49 50 51 64 CONECT 51 52 53 57 CONECT 53 54 55 56 CONECT 57 58 59 60 CONECT 60 61 62 63 CONECT 64 65 70 CONECT 65 66 CONECT 66 67 68 75 CONECT 68 69 70 71 CONECT 71 72 73 74 CONECT 75 76 77 CONECT 77 78 79 CONECT 79 80 81 91 CONECT 81 82 83 87 CONECT 83 84 85 86 CONECT 87 88 89 90 CONECT 91 92 96 CONECT 92 93 CONECT 93 94 97 CONECT 94 95 96 CONECT 97 98 END