REMA Input SHELXS/L INS file: vascm.pdb REMA Parameters were exchanged from INS file to PDB format at 12-MAY-00 REMA TITL VASC: C35H50N8O6S2 Z=2 P1 SP8 100K 40%-Glycerol 991118 REMA CELL 0.835 10.6287 14.1562 14.3489 72.4285 83.6599 82.6413 REMA ZERR 2 0.0002 0.0006 0.0005 0.0019 0.0024 0.0030 REMA LATT -1 REMA SFAC C H N O S REMA UNIT 70 100 16 12 4 REMA WGHT 0.131300 1.236100 REMA FVAR 3.08634 REMA REM VASC: C35H50N8O6S2 Z=2 P1 SP8 100K 40%-Glycerol 991118 REMA REM 940 parameters refined using 3 restraints REMA CRYST1 10.629 14.156 14.349 72.43 83.66 82.64 P 1 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 0.094085 -0.012151 -0.007221 0.00000 SCALE2 0.000000 0.071227 -0.021740 0.00000 SCALE3 0.000000 0.000000 0.073314 0.00000 HETATM 1 N VAL 1 11.357 0.002 6.661 1.00 2.82 HETATM 2 H0 VAL 1 10.727 0.327 6.174 1.00 3.95 HETATM 3 CA VAL 1 12.294 -0.923 6.066 1.00 2.84 HETATM 4 HA VAL 1 13.120 -0.880 6.591 1.00 3.95 HETATM 5 CB VAL 1 11.874 -2.396 5.997 1.00 4.51 HETATM 6 HB VAL 1 12.628 -2.895 5.618 1.00 3.95 HETATM 7 CG1 VAL 1 10.684 -2.615 5.083 1.00 6.37 HETATM 8 HGA VAL 1 10.482 -3.553 5.040 1.00 3.95 HETATM 9 HGB VAL 1 10.893 -2.293 4.203 1.00 3.95 HETATM 10 HGC VAL 1 9.925 -2.140 5.426 1.00 3.95 HETATM 11 CG2 VAL 1 11.609 -2.960 7.387 1.00 5.29 HETATM 12 HGA VAL 1 10.817 -2.558 7.750 1.00 3.95 HETATM 13 HGB VAL 1 12.357 -2.767 7.958 1.00 3.95 HETATM 14 HGC VAL 1 11.488 -3.911 7.328 1.00 3.95 HETATM 15 C3 OXZ 2 12.608 -0.391 4.684 1.00 2.71 HETATM 16 N OXZ 2 11.845 0.335 3.985 1.00 2.96 HETATM 17 CA OXZ 2 12.472 0.424 2.647 1.00 2.86 HETATM 18 HA OXZ 2 12.552 1.365 2.383 1.00 3.95 HETATM 19 CB OXZ 2 13.879 -0.187 2.816 1.00 3.13 HETATM 20 HB OXZ 2 14.030 -0.871 2.131 1.00 3.95 HETATM 21 OG1 OXZ 2 13.785 -0.822 4.145 1.00 3.10 HETATM 22 CG2 OXZ 2 15.004 0.799 2.805 1.00 4.68 HETATM 23 HGA OXZ 2 14.805 1.518 3.408 1.00 3.95 HETATM 24 HGB OXZ 2 15.115 1.146 1.917 1.00 3.95 HETATM 25 HGC OXZ 2 15.813 0.363 3.082 1.00 3.95 HETATM 26 C OXZ 2 11.639 -0.331 1.608 1.00 2.97 HETATM 27 O OXZ 2 12.192 -0.839 0.617 1.00 3.40 HETATM 28 N val 3 10.325 -0.415 1.859 1.00 3.58 HETATM 29 H0 val 3 10.017 0.003 2.545 1.00 3.95 HETATM 30 CA val 3 9.383 -1.174 1.039 1.00 3.60 HETATM 31 HA val 3 9.894 -1.708 0.395 1.00 3.95 HETATM 32 CB val 3 8.444 -0.234 0.255 1.00 3.96 HETATM 33 HB val 3 8.027 0.390 0.885 1.00 3.95 HETATM 34 CG1 val 3 9.242 0.566 -0.769 1.00 4.31 HETATM 35 HGA val 3 9.890 1.110 -0.315 1.00 3.95 HETATM 36 HGB val 3 8.646 1.129 -1.270 1.00 3.95 HETATM 37 HGC val 3 9.691 -0.036 -1.366 1.00 3.95 HETATM 38 CG2 val 3 7.333 -1.045 -0.444 1.00 4.75 HETATM 39 HGA val 3 7.730 -1.744 -0.969 1.00 3.95 HETATM 40 HGB val 3 6.825 -0.465 -1.016 1.00 3.95 HETATM 41 HGC val 3 6.755 -1.431 0.217 1.00 3.95 HETATM 42 C3 THZ 4 8.635 -2.108 1.940 1.00 3.59 HETATM 43 N THZ 4 7.878 -1.677 2.939 1.00 3.28 HETATM 44 CA THZ 4 7.259 -2.744 3.563 1.00 3.35 HETATM 45 CB THZ 4 7.538 -3.972 3.059 1.00 4.36 HETATM 46 HB THZ 4 7.186 -4.773 3.373 1.00 3.95 HETATM 47 SG THZ 4 8.645 -3.820 1.748 1.00 4.77 HETATM 48 C THZ 4 6.349 -2.481 4.721 1.00 3.44 HETATM 49 O THZ 4 5.618 -3.359 5.161 1.00 4.89 HETATM 50 N ILE 5 6.474 -1.249 5.230 1.00 3.31 HETATM 51 H0 ILE 5 7.036 -0.703 4.876 1.00 3.95 HETATM 52 CA ILE 5 5.678 -0.816 6.371 1.00 3.80 HETATM 53 HA ILE 5 4.816 -1.281 6.345 1.00 3.95 HETATM 54 CB ILE 5 6.404 -1.193 7.696 1.00 8.43 HETATM 55 HB ILE 5 6.675 -2.126 7.566 1.00 3.95 HETATM 56 CG1 ILE 5 7.747 -0.418 7.835 1.00 10.63 HETATM 57 HGA ILE 5 7.575 0.463 8.175 1.00 3.95 HETATM 58 HGB ILE 5 8.169 -0.353 6.976 1.00 3.95 HETATM 59 HGC ILE 5 8.326 -0.887 8.441 1.00 3.95 HETATM 60 CG2 ILE 5 5.751 -1.195 8.918 1.00 7.03 HETATM 61 HGA ILE 5 5.503 -0.281 9.131 1.00 3.95 HETATM 62 HGB ILE 5 6.377 -1.491 9.596 1.00 3.95 HETATM 63 CD ILE 5 4.549 -2.029 9.006 1.00 7.86 HETATM 64 HD1 ILE 5 3.824 -1.595 8.550 1.00 3.95 HETATM 65 HD2 ILE 5 4.315 -2.156 9.929 1.00 3.95 HETATM 66 HD3 ILE 5 4.720 -2.881 8.599 1.00 3.95 HETATM 67 C3 OXZ 6 5.430 0.658 6.246 1.00 3.73 HETATM 68 N OXZ 6 6.174 1.512 5.646 1.00 3.68 HETATM 69 CA OXZ 6 5.569 2.832 5.872 1.00 4.31 HETATM 70 HA OXZ 6 5.282 3.208 5.013 1.00 3.95 HETATM 71 CB OXZ 6 4.343 2.567 6.744 1.00 6.21 HETATM 72 HB OXZ 6 4.452 2.996 7.618 1.00 3.95 HETATM 73 OG1 OXZ 6 4.327 1.111 6.892 1.00 5.21 HETATM 74 CG2 OXZ 6 3.030 3.011 6.097 1.00 9.76 HETATM 75 HGA OXZ 6 2.904 2.537 5.272 1.00 3.95 HETATM 76 HGB OXZ 6 3.063 3.955 5.923 1.00 3.95 HETATM 77 HGC OXZ 6 2.301 2.821 6.691 1.00 3.95 HETATM 78 C OXZ 6 6.532 3.812 6.559 1.00 4.11 HETATM 79 O OXZ 6 6.112 4.623 7.324 1.00 13.12 HETATM 80 N val 7 7.799 3.728 6.185 1.00 3.76 HETATM 81 H0 val 7 7.999 3.236 5.508 1.00 3.95 HETATM 82 CA val 7 8.878 4.444 6.883 1.00 2.91 HETATM 83 HA val 7 8.477 5.136 7.451 1.00 3.95 HETATM 84 CB val 7 9.832 5.124 5.881 1.00 3.32 HETATM 85 HB val 7 10.157 4.445 5.254 1.00 3.95 HETATM 86 CG1 val 7 11.036 5.726 6.605 1.00 3.63 HETATM 87 HGA val 7 11.608 6.159 5.967 1.00 3.95 HETATM 88 HGB val 7 11.522 5.029 7.051 1.00 3.95 HETATM 89 HGC val 7 10.732 6.368 7.250 1.00 3.95 HETATM 90 CG2 val 7 9.103 6.200 5.089 1.00 4.52 HETATM 91 HGA val 7 8.813 6.894 5.684 1.00 3.95 HETATM 92 HGB val 7 8.340 5.814 4.652 1.00 3.95 HETATM 93 HGC val 7 9.696 6.569 4.430 1.00 3.95 HETATM 94 C3 THZ 8 9.578 3.448 7.766 1.00 2.91 HETATM 95 N THZ 8 10.115 2.354 7.287 1.00 2.86 HETATM 96 CA THZ 8 10.700 1.610 8.301 1.00 2.85 HETATM 97 CB THZ 8 10.584 2.156 9.551 1.00 3.72 HETATM 98 HB THZ 8 10.922 1.779 10.331 1.00 3.95 HETATM 99 SD THZ 8 9.727 3.629 9.466 1.00 3.93 HETATM 100 C THZ 8 11.439 0.378 7.976 1.00 2.94 HETATM 101 O THZ 8 12.086 -0.244 8.817 1.00 3.29 HETATM 102 N VAL 11 8.405 10.364 14.068 1.00 3.32 HETATM 103 H0 VAL 11 7.737 10.466 13.537 1.00 3.95 HETATM 104 CA VAL 11 9.293 9.232 13.876 1.00 3.12 HETATM 105 HA VAL 11 10.150 9.444 14.302 1.00 3.95 HETATM 106 CB VAL 11 8.805 7.857 14.435 1.00 4.84 HETATM 107 HB VAL 11 9.493 7.191 14.229 1.00 3.95 HETATM 108 CG1 VAL 11 7.512 7.409 13.765 1.00 7.63 HETATM 109 HGA VAL 11 7.329 6.496 14.000 1.00 3.95 HETATM 110 HGB VAL 11 7.604 7.481 12.812 1.00 3.95 HETATM 111 HGC VAL 11 6.788 7.966 14.060 1.00 3.95 HETATM 112 CG2 VAL 11 8.658 7.914 15.938 1.00 6.24 HETATM 113 HGA VAL 11 7.907 8.467 16.165 1.00 3.95 HETATM 114 HGB VAL 11 9.456 8.283 16.323 1.00 3.95 HETATM 115 HGC VAL 11 8.518 7.028 16.279 1.00 3.95 HETATM 116 C3 OXZ 12 9.539 9.041 12.411 1.00 3.13 HETATM 117 N OXZ 12 8.790 9.413 11.468 1.00 3.03 HETATM 118 CA OXZ 12 9.386 8.870 10.222 1.00 3.16 HETATM 119 HA OXZ 12 9.628 9.617 9.635 1.00 3.95 HETATM 120 CB OXZ 12 10.677 8.131 10.650 1.00 4.18 HETATM 121 HB OXZ 12 10.601 7.177 10.440 1.00 3.95 HETATM 122 OG1 OXZ 12 10.672 8.328 12.126 1.00 3.90 HETATM 123 CG2 OXZ 12 11.957 8.685 10.072 1.00 5.21 HETATM 124 HGA OXZ 12 11.952 9.642 10.143 1.00 3.95 HETATM 125 HGB OXZ 12 12.026 8.433 9.149 1.00 3.95 HETATM 126 HGC OXZ 12 12.706 8.332 10.558 1.00 3.95 HETATM 127 C OXZ 12 8.427 7.941 9.474 1.00 3.72 HETATM 128 O OXZ 12 8.890 7.103 8.713 1.00 7.30 HETATM 129 N val 13 7.132 8.182 9.652 1.00 3.39 HETATM 130 H0 val 13 6.902 8.882 10.095 1.00 3.95 HETATM 131 CA val 13 6.077 7.304 9.126 1.00 3.15 HETATM 132 HA val 13 6.496 6.557 8.649 1.00 3.95 HETATM 133 CB val 13 5.125 8.047 8.150 1.00 3.45 HETATM 134 HB val 13 4.778 8.845 8.601 1.00 3.95 HETATM 135 CG1 val 13 3.938 7.165 7.742 1.00 4.24 HETATM 136 HGA val 13 3.409 7.624 7.085 1.00 3.95 HETATM 137 HGB val 13 3.398 6.978 8.514 1.00 3.95 HETATM 138 HGC val 13 4.264 6.341 7.372 1.00 3.95 HETATM 139 CG2 val 13 5.913 8.494 6.908 1.00 4.74 HETATM 140 HGA val 13 6.125 7.727 6.370 1.00 3.95 HETATM 141 HGB val 13 6.725 8.926 7.183 1.00 3.95 HETATM 142 HGC val 13 5.382 9.107 6.395 1.00 3.95 HETATM 143 C3 THZ 14 5.332 6.757 10.333 1.00 2.92 HETATM 144 N THZ 14 4.789 7.536 11.220 1.00 2.73 HETATM 145 CA THZ 14 4.172 6.786 12.215 1.00 2.77 HETATM 146 CB THZ 14 4.257 5.429 12.050 1.00 3.57 HETATM 147 HB THZ 14 3.888 4.796 12.623 1.00 3.95 HETATM 148 SG THZ 14 5.148 5.074 10.628 1.00 3.96 HETATM 149 C THZ 14 3.396 7.462 13.288 1.00 2.92 HETATM 150 O THZ 14 2.706 6.822 14.074 1.00 2.94 HETATM 151 N ILE 15 3.517 8.813 13.298 1.00 2.88 HETATM 152 H0 ILE 15 4.177 9.185 12.891 1.00 3.95 HETATM 153 CA ILE 15 2.538 9.640 13.995 1.00 2.94 HETATM 154 HA ILE 15 1.710 9.119 14.061 1.00 3.95 HETATM 155 CB ILE 15 2.907 10.098 15.423 1.00 3.85 HETATM 156 HB ILE 15 2.147 10.613 15.767 1.00 3.95 HETATM 157 CG1 ILE 15 3.077 8.883 16.334 1.00 4.62 HETATM 158 HGA ILE 15 3.877 8.411 16.091 1.00 3.95 HETATM 159 HGB ILE 15 2.320 8.301 16.237 1.00 3.95 HETATM 160 HGC ILE 15 3.143 9.174 17.247 1.00 3.95 HETATM 161 CG2 ILE 15 4.122 11.018 15.443 1.00 5.12 HETATM 162 HGA ILE 15 3.981 11.763 14.837 1.00 3.95 HETATM 163 HGB ILE 15 4.908 10.532 15.149 1.00 3.95 HETATM 164 CD ILE 15 4.336 11.543 16.878 1.00 8.28 HETATM 165 HD1 ILE 15 3.485 11.709 17.289 1.00 3.95 HETATM 166 HD2 ILE 15 4.842 12.358 16.849 1.00 3.95 HETATM 167 HD3 ILE 15 4.816 10.887 17.390 1.00 3.95 HETATM 168 C3 OXZ 16 2.252 10.823 13.115 1.00 2.65 HETATM 169 N OXZ 16 3.026 11.259 12.201 1.00 2.75 HETATM 170 CA OXZ 16 2.415 12.540 11.740 1.00 2.79 HETATM 171 HA OXZ 16 2.317 12.529 10.765 1.00 3.95 HETATM 172 CB OXZ 16 1.027 12.590 12.402 1.00 2.88 HETATM 173 HB OXZ 16 0.928 13.436 12.887 1.00 3.95 HETATM 174 OG1 OXZ 16 1.083 11.481 13.363 1.00 2.94 HETATM 175 CG2 OXZ 16 -0.140 12.407 11.467 1.00 3.96 HETATM 176 HGA OXZ 16 -0.019 11.603 10.958 1.00 3.95 HETATM 177 HGB OXZ 16 -0.193 13.158 10.872 1.00 3.95 HETATM 178 HGC OXZ 16 -0.951 12.344 11.977 1.00 3.95 HETATM 179 C OXZ 16 3.276 13.738 12.161 1.00 3.02 HETATM 180 O OXZ 16 2.778 14.859 12.292 1.00 3.23 HETATM 181 N val 17 4.569 13.461 12.392 1.00 3.48 HETATM 182 H0 val 17 4.838 12.654 12.270 1.00 3.95 HETATM 183 CA val 17 5.548 14.456 12.839 1.00 3.88 HETATM 184 HA val 17 5.070 15.244 13.172 1.00 3.95 HETATM 185 CB val 17 6.482 14.886 11.703 1.00 4.02 HETATM 186 HB val 17 6.886 14.085 11.308 1.00 3.95 HETATM 187 CG1 val 17 5.674 15.621 10.613 1.00 4.40 HETATM 188 HGA val 17 5.006 15.031 10.258 1.00 3.95 HETATM 189 HGB val 17 6.264 15.898 9.909 1.00 3.95 HETATM 190 HGC val 17 5.248 16.392 10.996 1.00 3.95 HETATM 191 CG2 val 17 7.610 15.795 12.239 1.00 5.14 HETATM 192 HGA val 17 7.225 16.562 12.669 1.00 3.95 HETATM 193 HGB val 17 8.163 16.083 11.509 1.00 3.95 HETATM 194 HGC val 17 8.142 15.307 12.871 1.00 3.95 HETATM 195 C3 THZ 18 6.330 13.835 13.983 1.00 3.61 HETATM 196 N THZ 18 7.016 12.731 13.843 1.00 3.36 HETATM 197 CA THZ 18 7.713 12.448 15.013 1.00 3.38 HETATM 198 CB THZ 18 7.542 13.343 16.016 1.00 4.68 HETATM 199 HB THZ 18 7.953 13.292 16.849 1.00 3.95 HETATM 200 SD THZ 18 6.470 14.576 15.535 1.00 5.11 HETATM 201 C THZ 18 8.601 11.263 15.057 1.00 3.34 HETATM 202 O THZ 18 9.450 11.124 15.950 1.00 4.23 CONECT 1 2 3 100 CONECT 3 4 5 15 CONECT 5 6 7 11 CONECT 7 8 9 10 CONECT 11 12 13 14 CONECT 15 16 21 CONECT 16 17 CONECT 17 18 19 26 CONECT 19 20 21 22 CONECT 22 23 24 25 CONECT 26 27 28 CONECT 28 29 30 CONECT 30 31 32 42 CONECT 32 33 34 38 CONECT 34 35 36 37 CONECT 38 39 40 41 CONECT 42 43 47 CONECT 43 44 CONECT 44 45 48 CONECT 45 46 47 CONECT 48 49 50 CONECT 50 51 52 CONECT 52 53 54 67 CONECT 54 55 56 60 CONECT 56 57 58 59 CONECT 60 61 62 63 CONECT 63 64 65 66 CONECT 67 68 73 CONECT 68 69 CONECT 69 70 71 78 CONECT 71 72 73 74 CONECT 74 75 76 77 CONECT 78 79 80 CONECT 80 81 82 CONECT 82 83 84 94 CONECT 84 85 86 90 CONECT 86 87 88 89 CONECT 90 91 92 93 CONECT 94 95 99 CONECT 95 96 CONECT 96 97 100 CONECT 97 98 99 CONECT 100 101 CONECT 102 103 104 201 CONECT 104 105 106 116 CONECT 106 107 108 112 CONECT 108 109 110 111 CONECT 112 113 114 115 CONECT 116 117 122 CONECT 117 118 CONECT 118 119 120 127 CONECT 120 121 122 123 CONECT 123 124 125 126 CONECT 127 128 129 CONECT 129 130 131 CONECT 131 132 133 143 CONECT 133 134 135 139 CONECT 135 136 137 138 CONECT 139 140 141 142 CONECT 143 144 148 CONECT 144 145 CONECT 145 146 149 CONECT 146 147 148 CONECT 149 150 151 CONECT 151 152 153 CONECT 153 154 155 168 CONECT 155 156 157 161 CONECT 157 158 159 160 CONECT 161 162 163 164 CONECT 164 165 166 167 CONECT 168 169 174 CONECT 169 170 CONECT 170 171 172 179 CONECT 172 173 174 175 CONECT 175 176 177 178 CONECT 179 180 181 CONECT 181 182 183 CONECT 183 184 185 195 CONECT 185 186 187 191 CONECT 187 188 189 190 CONECT 191 192 193 194 CONECT 195 196 200 CONECT 196 197 CONECT 197 198 201 CONECT 198 199 200 CONECT 201 202 END