REMA Input SHELXS/L INS file: aasc.pdb REMA Parameters were exchanged from INS file to PDB format at 18-MAY-00 REMA TITL AASC: C33H46N8O6S2 Z=2 P21 AFC -33 deg.C 991021 REMA CELL 1.5418 12.8708 10.1591 14.3767 90 103.014 90 REMA ZERR 2 0.0065 0.0054 0.0073 0 0.040 0 REMA LATT -1 REMA SYMM -X,0.5+Y,-Z REMA SFAC C H N O S REMA UNIT 78 92 16 12 4 REMA WGHT 0.085900 1.933700 REMA FVAR 2.86599 REMA REM AASC: C33H46N8O6S2 Z=2 P21 AFC -33 deg.C 991021 REMA REM 450 parameters refined using 0 restraints REMA CRYST1 12.871 10.159 14.377 90.00 103.01 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 0.077695 0.000000 0.017957 0.00000 SCALE2 0.000000 0.098434 0.000000 0.00000 SCALE3 0.000000 0.000000 0.071391 0.00000 HETATM 1 N ALA 1 3.054 3.430 3.325 1.00 4.01 HETATM 2 H0 ALA 1 2.447 3.305 3.921 1.00 3.95 HETATM 3 CA ALA 1 2.943 2.758 2.025 1.00 4.31 HETATM 4 HA ALA 1 3.833 2.434 1.775 1.00 3.95 HETATM 5 CB ALA 1 2.018 1.567 2.105 1.00 5.35 HETATM 6 HB1 ALA 1 2.278 1.009 2.842 1.00 3.95 HETATM 7 HB2 ALA 1 2.072 1.064 1.289 1.00 3.95 HETATM 8 HB3 ALA 1 1.116 1.870 2.235 1.00 3.95 HETATM 9 C3 OXZ 2 2.490 3.740 0.966 1.00 3.76 HETATM 10 N OXZ 2 3.176 4.111 -0.020 1.00 3.92 HETATM 11 CA OXZ 2 2.374 5.142 -0.686 1.00 4.10 HETATM 12 HA OXZ 2 2.387 5.002 -1.656 1.00 3.95 HETATM 13 CB OXZ 2 0.959 4.927 -0.145 1.00 4.17 HETATM 14 HB OXZ 2 0.509 5.782 0.016 1.00 3.95 HETATM 15 OG1 OXZ 2 1.243 4.227 1.125 1.00 4.29 HETATM 16 CG2 OXZ 2 0.104 4.012 -0.998 1.00 5.24 HETATM 17 H1 OXZ 2 0.592 3.209 -1.195 1.00 3.95 HETATM 18 H2 OXZ 2 -0.124 4.458 -1.817 1.00 3.95 HETATM 19 H3 OXZ 2 -0.700 3.789 -0.521 1.00 3.95 HETATM 20 C OXZ 2 2.824 6.540 -0.363 1.00 4.26 HETATM 21 O OXZ 2 2.263 7.506 -0.851 1.00 6.06 HETATM 22 N VAL 3 3.824 6.667 0.542 1.00 4.29 HETATM 23 H0 VAL 3 4.320 5.990 0.726 1.00 3.95 HETATM 24 CA VAL 3 4.063 7.931 1.199 1.00 4.66 HETATM 25 HA VAL 3 3.565 8.613 0.702 1.00 3.95 HETATM 26 CB VAL 3 5.542 8.347 1.178 1.00 5.86 HETATM 27 HB VAL 3 5.621 9.182 1.685 1.00 3.95 HETATM 28 CG1 VAL 3 5.951 8.647 -0.272 1.00 9.43 HETATM 29 H4 VAL 3 6.801 9.094 -0.279 1.00 3.95 HETATM 30 H5 VAL 3 5.290 9.211 -0.680 1.00 3.95 HETATM 31 H6 VAL 3 6.017 7.825 -0.762 1.00 3.95 HETATM 32 CG2 VAL 3 6.462 7.322 1.836 1.00 7.41 HETATM 33 H7 VAL 3 6.378 6.479 1.384 1.00 3.95 HETATM 34 H8 VAL 3 6.215 7.216 2.758 1.00 3.95 HETATM 35 H9 VAL 3 7.371 7.625 1.781 1.00 3.95 HETATM 36 C3 THZ 4 3.449 7.852 2.589 1.00 4.14 HETATM 37 N THZ 4 2.442 7.111 2.884 1.00 4.17 HETATM 38 CA THZ 4 2.002 7.369 4.176 1.00 4.25 HETATM 39 CB THZ 4 2.700 8.286 4.865 1.00 5.23 HETATM 40 HB THZ 4 2.523 8.550 5.739 1.00 3.95 HETATM 41 SG THZ 4 3.964 8.892 3.887 1.00 5.42 HETATM 42 C THZ 4 0.848 6.622 4.730 1.00 4.61 HETATM 43 O THZ 4 0.432 6.855 5.864 1.00 6.38 HETATM 44 N ILE 5 0.280 5.727 3.922 1.00 4.00 HETATM 45 H0 ILE 5 0.628 5.569 3.151 1.00 3.95 HETATM 46 CA ILE 5 -0.916 5.017 4.324 1.00 3.94 HETATM 47 HA ILE 5 -1.443 5.633 4.874 1.00 3.95 HETATM 48 CB ILE 5 -1.790 4.625 3.130 1.00 4.71 HETATM 49 HB ILE 5 -1.288 3.983 2.586 1.00 3.95 HETATM 50 CG1 ILE 5 -3.040 3.923 3.648 1.00 6.38 HETATM 51 H10 ILE 5 -3.515 4.511 4.240 1.00 3.95 HETATM 52 H11 ILE 5 -2.787 3.128 4.123 1.00 3.95 HETATM 53 H12 ILE 5 -3.605 3.688 2.908 1.00 3.95 HETATM 54 CG2 ILE 5 -2.134 5.810 2.253 1.00 4.97 HETATM 55 H13 ILE 5 -2.747 5.510 1.563 1.00 3.95 HETATM 56 H14 ILE 5 -1.324 6.108 1.812 1.00 3.95 HETATM 57 CD ILE 5 -2.756 7.000 2.957 1.00 6.45 HETATM 58 HD1 ILE 5 -3.513 6.708 3.471 1.00 3.95 HETATM 59 HD2 ILE 5 -3.041 7.644 2.306 1.00 3.95 HETATM 60 HD3 ILE 5 -2.108 7.400 3.542 1.00 3.95 HETATM 61 C3 OXZ 6 -0.551 3.856 5.195 1.00 4.19 HETATM 62 N OXZ 6 -0.830 3.764 6.425 1.00 5.40 HETATM 63 CA OXZ 6 -0.110 2.552 6.898 1.00 5.41 HETATM 64 HA OXZ 6 -0.713 1.994 7.433 1.00 3.95 HETATM 65 CB OXZ 6 0.302 1.804 5.624 1.00 5.49 HETATM 66 HB OXZ 6 1.234 1.509 5.696 1.00 3.95 HETATM 67 OG1 OXZ 6 0.191 2.875 4.626 1.00 4.66 HETATM 68 CG2 OXZ 6 -0.572 0.647 5.244 1.00 7.92 HETATM 69 H15 OXZ 6 -1.492 0.921 5.262 1.00 3.95 HETATM 70 H16 OXZ 6 -0.440 -0.072 5.866 1.00 3.95 HETATM 71 H17 OXZ 6 -0.343 0.350 4.360 1.00 3.95 HETATM 72 C OXZ 6 1.114 2.951 7.737 1.00 5.11 HETATM 73 O OXZ 6 1.828 2.078 8.190 1.00 6.82 HETATM 74 N VAL 7 1.326 4.248 7.856 1.00 4.98 HETATM 75 H0 VAL 7 0.691 4.798 7.670 1.00 3.95 HETATM 76 CA VAL 7 2.618 4.769 8.299 1.00 4.94 HETATM 77 HA VAL 7 3.046 4.049 8.806 1.00 3.95 HETATM 78 CB VAL 7 2.592 6.019 9.246 1.00 8.12 HETATM 79 HB VAL 7 3.504 6.158 9.576 1.00 3.95 HETATM 80 CG1 VAL 7 1.710 5.593 10.465 1.00 9.76 HETATM 81 H18 VAL 7 1.859 6.199 11.194 1.00 3.95 HETATM 82 H19 VAL 7 1.947 4.703 10.735 1.00 3.95 HETATM 83 H20 VAL 7 0.784 5.616 10.213 1.00 3.95 HETATM 84 CG2 VAL 7 2.176 7.236 8.599 1.00 10.13 HETATM 85 H21 VAL 7 1.263 7.151 8.314 1.00 3.95 HETATM 86 H22 VAL 7 2.735 7.401 7.836 1.00 3.95 HETATM 87 H23 VAL 7 2.251 7.968 9.215 1.00 3.95 HETATM 88 C3 THZ 8 3.483 4.992 7.053 1.00 4.15 HETATM 89 N THZ 8 3.186 4.458 5.904 1.00 4.29 HETATM 90 CA THZ 8 4.185 4.764 4.982 1.00 4.40 HETATM 91 CB THZ 8 5.223 5.468 5.433 1.00 4.65 HETATM 92 HB THZ 8 5.965 5.715 4.929 1.00 3.95 HETATM 93 SG THZ 8 4.977 5.848 7.087 1.00 5.12 HETATM 94 C THZ 8 4.087 4.234 3.594 1.00 4.14 HETATM 95 O THZ 8 4.935 4.521 2.763 1.00 5.89 CONECT 1 2 3 94 CONECT 3 4 5 9 CONECT 5 6 7 8 CONECT 9 10 15 CONECT 10 11 CONECT 11 12 13 20 CONECT 13 14 15 16 CONECT 16 17 18 19 CONECT 20 21 22 CONECT 22 23 24 CONECT 24 25 26 36 CONECT 26 27 28 32 CONECT 28 29 30 31 CONECT 32 33 34 35 CONECT 36 37 41 CONECT 37 38 CONECT 38 39 42 CONECT 39 40 41 CONECT 42 43 44 CONECT 44 45 46 CONECT 46 47 48 61 CONECT 48 49 50 54 CONECT 50 51 52 53 CONECT 54 55 56 57 CONECT 57 58 59 60 CONECT 61 62 67 CONECT 62 63 CONECT 63 64 65 72 CONECT 65 66 67 68 CONECT 68 69 70 71 CONECT 72 73 74 CONECT 74 75 76 CONECT 76 77 78 88 CONECT 78 79 80 84 CONECT 80 81 82 83 CONECT 84 85 86 87 CONECT 88 89 93 CONECT 89 90 CONECT 90 91 94 CONECT 91 92 93 CONECT 94 95 END