# Docking file generated by Hex 6.3 + CUDA on Thu Apr 12 17:52:19 2012. # ReceptorSourceFile: 3sfdB.pdb # LigandSourceFile: 3sfdB-3sfdC_initial_docking.pdb # ComplexSourceFile: None # # Apply Euler rotation (alpha,beta,gamma) to ligand, then translate by (x y z) # # Format: Cluster Solution RMS Etotal x y z alpha beta gamma # # ----------------------------------------------------------- # 1 1 -1.00 -733.36 -16.395727 127.593215 15.763943 5.660867 1.517295 2.327034 2 3 -1.00 -681.51 -10.613571 124.832637 10.371155 5.658542 1.404764 2.347310 3 4 -1.00 -669.85 41.240556 93.487667 150.440699 2.871454 2.418630 5.556920 4 8 -1.00 -630.98 45.631241 92.756196 146.617713 2.827372 2.407473 5.623602 5 14 -1.00 -606.84 -80.420690 108.885879 86.187288 6.195833 2.090761 2.518813 6 16 -1.00 -594.50 -77.210789 114.182305 91.881937 6.090321 2.201280 2.402678 7 19 -1.00 -589.51 37.794768 87.200149 152.641352 2.880814 2.401308 5.404315 8 21 -1.00 -582.42 -81.938850 0.940743 80.525763 1.308438 1.554908 3.229252 9 22 -1.00 -575.46 -6.470179 119.287923 3.365113 5.467104 1.454830 2.126879 10 23 -1.00 -573.65 -11.366911 124.137569 9.708090 5.564040 1.494917 2.225646 11 24 -1.00 -569.75 31.896586 88.573529 154.512500 2.676823 2.550327 5.446950 12 25 -1.00 -564.21 3.957095 59.443716 168.358451 1.295278 2.423187 4.611072 13 28 -1.00 -560.96 59.590802 -21.127734 118.084317 2.798623 1.926746 3.559314 14 29 -1.00 -560.63 53.037193 84.385005 146.127730 2.751612 2.289092 5.535118 15 30 -1.00 -560.55 56.931704 94.244805 140.808133 2.966905 2.199486 5.612978 16 32 -1.00 -556.43 -46.176961 68.557489 166.169758 1.174224 2.464098 3.892678 17 36 -1.00 -551.99 -64.932523 54.044064 154.880046 0.984420 2.016496 3.895368 18 37 -1.00 -548.41 1.567994 108.463783 -2.922515 5.458779 1.186825 2.047931 19 39 -1.00 -544.62 -9.111903 43.485877 165.897505 1.070172 2.109037 4.638567 20 40 -1.00 -544.03 -85.023560 96.053449 85.647336 6.204116 2.159093 2.264601 21 41 -1.00 -542.67 30.881699 85.931251 153.288095 2.912321 2.452168 5.330896 22 42 -1.00 -541.06 30.296250 96.684718 153.168932 2.918244 2.548301 5.570672 23 43 -1.00 -539.87 -23.293541 111.909336 5.094841 5.810849 1.418172 2.173263 24 47 -1.00 -534.70 -82.432966 62.514456 106.272639 0.311732 2.360582 2.387924 25 50 -1.00 -533.71 -0.319050 91.926003 -11.290532 5.527777 1.113069 1.945560 26 52 -1.00 -533.12 -29.488962 1.097450 1.347301 0.761066 0.326999 5.150532 27 61 -1.00 -523.03 -32.661077 47.922049 -1.798979 0.273537 1.329537 1.830123 28 65 -1.00 -518.58 -13.157371 112.278249 0.115797 5.462972 1.453472 1.964449 29 74 -1.00 -512.57 30.144005 96.602965 150.988115 2.993743 2.515424 5.550902 30 78 -1.00 -510.06 115.035996 61.849743 79.178243 4.006806 1.381256 3.327053 31 79 -1.00 -509.52 -6.091109 109.111038 -1.794963 5.490383 1.263755 1.977232 32 82 -1.00 -508.53 11.017007 93.802740 -11.055917 5.231201 1.124927 1.937898 33 85 -1.00 -506.93 58.379251 -18.087417 125.395919 2.851764 2.060275 3.509673 34 87 -1.00 -505.90 85.773255 111.869041 89.768829 4.425287 1.342856 3.612985 35 89 -1.00 -504.93 88.009514 105.491840 90.452927 4.353351 1.275681 3.689741 36 91 -1.00 -503.62 -13.431250 123.189911 10.183438 5.586875 1.469284 2.199986 37 94 -1.00 -501.71 8.085090 115.297904 -0.365986 5.339277 1.238379 2.127634 38 96 -1.00 -500.58 -8.701275 135.445965 23.758976 5.640354 1.469398 2.474540 39 98 -1.00 -499.34 -79.221087 84.977828 111.177194 0.128653 2.392062 2.473566 40 99 -1.00 -499.06 -16.701530 -3.567766 -1.091351 0.912863 0.297483 5.190760 41 100 -1.00 -498.61 -62.546794 64.624943 155.904720 0.932027 2.109546 3.855787 42 102 -1.00 -496.53 83.315174 60.205130 117.359923 2.450506 1.753094 6.184894 43 104 -1.00 -496.24 -71.694582 88.722034 117.117272 0.096638 2.449044 2.516462 44 105 -1.00 -496.12 -9.275789 96.606940 -7.860225 5.576419 1.223569 1.931341 45 106 -1.00 -495.84 81.658706 119.657091 37.819581 4.477284 1.488043 2.665658 46 107 -1.00 -495.77 13.824699 126.715993 8.461063 5.354064 1.280703 2.344431 47 109 -1.00 -494.28 3.825274 53.849984 168.679654 1.025186 2.237330 4.734262 48 112 -1.00 -493.56 -34.286486 89.774577 -1.799059 5.864012 1.446538 1.863643 49 113 -1.00 -493.18 -84.061720 60.307076 98.203655 0.208394 2.312871 2.145524 50 119 -1.00 -491.01 61.987359 118.916451 10.368901 4.597724 1.364690 2.338141 51 120 -1.00 -491.00 -88.032630 75.347274 78.093947 0.093695 2.092407 2.245191 52 122 -1.00 -488.86 -1.458727 128.433459 14.433168 5.587995 1.395459 2.422259 53 123 -1.00 -488.22 26.444430 147.351416 93.117611 4.749792 1.073635 4.213748 54 125 -1.00 -487.11 49.500441 84.673241 150.147261 2.797532 2.290453 5.455758 55 126 -1.00 -486.53 30.516418 144.187703 100.113850 4.759775 1.170728 4.138990 56 127 -1.00 -486.42 33.040698 58.462779 160.117125 1.798255 2.465994 5.118490 57 131 -1.00 -484.42 -30.267594 120.589399 29.443652 6.069495 0.532075 3.874705 58 133 -1.00 -483.82 -21.001254 -7.257668 130.124354 6.159737 2.350093 6.163148 59 136 -1.00 -481.69 86.393828 20.143537 28.274335 1.932282 1.074377 6.116673 60 137 -1.00 -481.26 -59.798494 44.902267 158.580257 1.057664 2.050886 3.948381 61 138 -1.00 -481.22 78.473739 86.158034 -4.053611 5.104420 0.548642 2.681023 62 140 -1.00 -478.89 -14.091133 133.842232 26.360847 5.559585 1.638704 2.318992 63 142 -1.00 -478.52 3.387789 61.790377 -24.043419 1.276068 0.555954 2.153962 64 143 -1.00 -478.01 51.886681 80.615947 145.760206 2.928092 2.197970 5.336952 65 144 -1.00 -477.95 -23.980361 128.914065 26.319513 5.436399 1.903353 2.002425 66 147 -1.00 -477.07 -9.684458 56.863782 167.719721 0.945929 2.188659 4.571478 67 148 -1.00 -476.51 39.425764 26.560240 -23.210615 4.904359 0.629613 1.956241 68 149 -1.00 -476.30 60.475623 101.801614 135.229678 2.984435 2.219057 5.780416 69 156 -1.00 -474.38 22.099648 87.978957 156.615367 2.711492 2.610689 5.290999 70 158 -1.00 -474.26 58.184906 34.978210 -17.218824 5.265758 0.443895 2.091826 71 160 -1.00 -473.65 10.538053 106.761454 -3.899759 5.405574 1.100099 2.118819 72 161 -1.00 -473.32 -23.338202 128.214852 20.881346 5.738356 1.592045 2.330912 73 162 -1.00 -473.18 -17.851976 91.416947 -6.661275 5.766644 1.255568 1.906559 74 163 -1.00 -471.98 1.378324 52.525533 169.447690 1.378672 2.362978 4.589359 75 167 -1.00 -471.36 47.451317 80.498795 149.015766 2.887500 2.268476 5.369021 76 171 -1.00 -469.46 40.198648 109.827343 28.750055 3.428508 0.272912 5.654383 77 173 -1.00 -468.79 106.283695 55.196606 47.564670 3.919451 1.260838 3.059450 78 175 -1.00 -468.74 28.941571 81.576375 157.400521 2.787498 2.472995 5.224731 79 177 -1.00 -468.07 82.127213 115.912870 87.379411 4.411211 1.116398 3.841030 80 180 -1.00 -467.11 84.132118 20.075080 109.190348 2.138492 1.496085 5.303796 81 182 -1.00 -466.67 75.415259 38.698828 40.970322 2.172792 0.768635 0.103498 82 184 -1.00 -466.30 106.594482 96.189544 57.596074 4.332112 1.036816 3.388456 83 188 -1.00 -465.52 18.260469 34.382403 -29.380802 5.336058 0.734958 1.659766 84 190 -1.00 -465.00 52.010918 23.441143 -17.790299 5.283287 0.413503 1.937486 85 191 -1.00 -464.97 27.198488 115.740959 27.376386 4.124097 0.189668 5.021052 86 192 -1.00 -464.39 -27.154002 86.411768 -6.760192 5.876411 1.335654 1.869074 87 193 -1.00 -464.22 -8.861543 86.936084 -10.723602 5.735400 1.136610 1.901021 88 194 -1.00 -463.66 36.772421 152.704769 23.152317 4.902343 0.397956 3.886627 89 198 -1.00 -462.11 10.597857 16.130566 -13.121103 0.919418 1.237971 1.455569 90 199 -1.00 -462.06 -61.458365 45.149724 157.405185 1.110017 2.092473 3.890528 91 200 -1.00 -462.02 81.787165 21.376821 113.355040 2.046049 1.586407 5.410949 92 202 -1.00 -461.54 -5.177466 116.244164 1.095836 5.558541 1.363398 2.209124 93 203 -1.00 -461.04 115.842488 52.326478 72.095249 3.940830 1.374604 3.243340 94 209 -1.00 -457.47 7.473849 69.502024 152.749518 3.046490 2.651531 5.108576 95 210 -1.00 -457.47 -17.350237 127.876985 21.924286 5.699676 1.547343 2.384235 96 211 -1.00 -457.25 -8.874257 131.387203 20.343452 5.551089 1.527306 2.342432 97 213 -1.00 -454.92 -82.863044 6.235635 98.929454 1.259258 1.678190 3.363403 98 214 -1.00 -454.76 4.592793 -2.301511 142.145813 1.366037 1.708403 4.845505 99 217 -1.00 -453.44 78.783948 48.490099 130.224792 3.654453 1.624187 3.979522 100 220 -1.00 -451.63 25.512520 -46.100336 92.486069 1.204002 1.359732 5.500224 101 221 -1.00 -451.46 -4.350988 89.815057 -19.621477 5.333275 1.174107 1.708540 102 222 -1.00 -451.05 -76.293864 114.514362 94.984766 6.075342 2.225592 2.414573 103 225 -1.00 -450.46 16.622716 82.201007 157.980368 2.771232 2.603498 5.178788 104 227 -1.00 -449.99 12.309172 86.090367 -33.985115 1.814138 0.563727 1.226707 105 228 -1.00 -449.86 47.692318 99.671656 145.815882 2.984806 2.346688 5.664461 106 230 -1.00 -449.05 -40.139699 120.366139 51.520423 5.894941 0.774168 4.185380 107 231 -1.00 -448.81 105.363342 74.957259 46.134912 4.197992 1.111349 3.183517 108 232 -1.00 -448.26 -27.362040 111.139607 5.147298 5.707385 1.508917 2.048953 109 233 -1.00 -447.96 -98.246575 48.977436 46.668615 0.846644 1.454164 2.829905 110 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135 272 -1.00 -439.91 71.031731 88.277728 -9.595483 5.416257 0.508936 2.502899 136 274 -1.00 -439.37 46.606964 -42.571067 66.844196 2.507096 1.326370 3.534306 137 275 -1.00 -439.31 24.184386 94.420045 155.851684 2.722653 2.636191 5.456763 138 276 -1.00 -438.95 15.046510 112.029959 -1.821355 5.237408 1.182653 2.123546 139 280 -1.00 -438.48 -12.667789 -27.897514 72.143335 0.849486 2.154273 1.155460 140 282 -1.00 -438.41 41.508493 88.221254 150.736482 3.031015 2.322083 5.375415 141 283 -1.00 -438.37 -20.462940 131.322719 18.938871 5.741346 1.595660 2.371939 142 286 -1.00 -437.41 76.514028 122.634583 59.097486 4.680410 1.200724 3.272366 143 287 -1.00 -437.02 -84.989802 59.219619 95.555095 0.261316 2.254913 2.251861 144 288 -1.00 -436.72 -26.225159 86.140573 -13.407791 5.549906 1.314430 1.543847 145 292 -1.00 -435.21 6.600940 48.885221 169.355158 1.343550 2.339179 4.673697 146 293 -1.00 -434.67 -85.423068 48.341546 18.766666 1.015675 1.052500 2.798044 147 294 -1.00 -434.49 -85.292668 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