# Docking file generated by Hex 6.3 + CUDA on Thu Apr 12 17:52:45 2012. # ReceptorSourceFile: 3sfdB.pdb # LigandSourceFile: 3sfdB-3sfdD_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 -570.08 53.143782 77.537587 -9.155787 2.628842 1.204434 1.145523 2 2 -1.00 -565.17 -46.520374 21.774878 89.972304 5.969551 1.376449 5.859505 3 3 -1.00 -550.69 65.839390 70.991660 131.665597 3.708128 1.464801 4.896566 4 5 -1.00 -542.44 -13.221154 66.877675 -22.387464 2.305190 0.670856 2.117887 5 6 -1.00 -541.72 -53.456582 29.265589 63.152483 1.132132 1.926900 2.955236 6 8 -1.00 -539.59 71.380438 12.158490 98.701714 3.501682 1.841272 3.815423 7 9 -1.00 -536.53 66.549623 12.560694 26.774672 3.340210 1.403175 3.005323 8 10 -1.00 -534.23 44.032029 70.437984 -13.894243 2.993351 1.279405 1.448506 9 11 -1.00 -531.91 -88.146377 61.725891 86.168829 0.342044 1.046200 4.554928 10 12 -1.00 -528.19 -39.519005 52.320318 105.460986 0.652454 1.624553 4.579557 11 13 -1.00 -527.45 -55.708875 39.194497 76.453836 5.750581 1.059161 5.907171 12 15 -1.00 -520.50 68.387355 5.651019 46.282536 3.215585 1.729904 3.079573 13 16 -1.00 -520.08 33.094610 78.102907 -15.636626 2.957856 1.095523 1.514114 14 19 -1.00 -510.99 -56.617586 48.284101 75.624936 5.593560 1.187434 6.088959 15 20 -1.00 -510.51 -44.753502 32.669478 108.408593 0.440473 1.179856 4.607948 16 22 -1.00 -507.93 73.794060 74.150412 123.396357 3.890581 1.319924 4.722611 17 23 -1.00 -504.06 -54.058419 33.542597 83.113076 0.601344 0.846082 4.302258 18 25 -1.00 -500.86 -55.441357 40.658328 80.140667 5.889190 0.972220 5.665002 19 28 -1.00 -497.85 27.150861 82.112942 -17.804758 2.688831 0.918452 1.295585 20 29 -1.00 -497.72 -24.029421 44.558280 -26.625469 2.059066 0.889495 2.258014 21 32 -1.00 -495.35 89.681515 37.307929 99.663074 3.805707 1.447968 4.017822 22 33 -1.00 -495.00 -68.021481 100.970788 111.625803 0.111312 1.447463 4.338184 23 38 -1.00 -490.03 -52.436146 40.859648 94.597279 0.401114 0.981931 4.426429 24 39 -1.00 -488.94 45.565855 72.330712 -10.805367 2.883078 1.267275 1.524952 25 40 -1.00 -488.13 -56.114122 19.274610 1.528202 1.900018 0.615130 3.114862 26 42 -1.00 -486.45 59.496602 5.106891 21.556075 3.141898 1.459335 2.841807 27 43 -1.00 -485.87 -50.488489 21.989909 82.786986 0.511761 2.654197 2.082302 28 45 -1.00 -482.98 69.423552 1.276900 65.559947 3.212097 1.856917 3.180332 29 50 -1.00 -480.39 67.351808 88.072452 123.185587 3.765354 1.286261 5.034421 30 51 -1.00 -480.29 -55.549061 48.072206 56.747094 0.691104 2.053182 2.696480 31 54 -1.00 -477.38 80.752589 -8.802940 69.865259 3.440203 1.831129 3.265125 32 56 -1.00 -477.08 59.312684 9.373288 109.223355 3.380959 1.950729 3.965745 33 59 -1.00 -474.50 63.617749 11.769103 23.833879 3.113252 1.705214 2.727924 34 60 -1.00 -474.31 88.432860 25.549839 94.639583 3.725223 1.507906 3.891723 35 65 -1.00 -472.36 9.128004 96.146693 -13.218977 2.446085 0.506282 1.409086 36 67 -1.00 -472.10 -5.484246 98.532515 -7.375115 2.607051 0.355176 1.529444 37 70 -1.00 -468.51 77.978800 81.152155 31.252939 2.787949 1.591271 0.942470 38 72 -1.00 -467.81 65.263664 98.316691 31.609232 2.950468 1.378753 0.798077 39 73 -1.00 -466.64 77.255028 10.743475 49.192746 3.201848 2.074343 2.826011 40 74 -1.00 -466.63 -82.594863 65.445354 101.958845 0.354234 1.229622 4.518572 41 76 -1.00 -466.27 -13.131474 65.696204 -24.991104 2.940273 0.726010 1.968801 42 77 -1.00 -465.84 -54.908523 38.410588 55.869081 1.006775 1.900168 2.834614 43 78 -1.00 -465.19 -51.355497 38.493880 80.250506 0.724064 2.607013 2.430079 44 79 -1.00 -464.39 -51.353884 25.285214 83.221500 0.007629 2.657453 1.536705 45 80 -1.00 -464.21 24.053056 -8.861656 102.410791 1.073793 1.345713 5.406102 46 81 -1.00 -463.53 -62.642549 50.066653 74.213061 0.553126 1.115347 4.523495 47 83 -1.00 -462.54 -70.657723 112.189796 51.389887 0.184853 1.450241 3.321623 48 84 -1.00 -462.03 58.046168 79.255087 -4.486714 2.800535 1.348717 1.265852 49 85 -1.00 -461.87 -51.941577 33.109093 85.970015 6.089673 1.035305 5.565621 50 87 -1.00 -461.73 -81.067033 103.514200 88.911070 0.147642 1.147227 4.235909 51 88 -1.00 -461.60 -52.519627 37.823370 51.634598 0.792507 2.047465 2.578747 52 89 -1.00 -461.05 93.070443 58.712289 104.812508 4.270377 1.756524 3.727444 53 94 -1.00 -459.36 61.725549 -1.801620 72.579608 3.162019 1.926710 3.368906 54 99 -1.00 -457.26 51.220992 23.148034 119.384505 1.520300 1.770386 5.411012 55 107 -1.00 -454.58 95.790797 59.697569 41.893269 2.270845 1.692554 0.715228 56 108 -1.00 -454.25 38.746971 -1.666048 14.824044 3.059622 0.991403 3.083816 57 112 -1.00 -453.98 58.033654 99.578869 124.774693 3.877686 1.314023 5.162057 58 113 -1.00 -453.23 57.101730 33.640714 125.168185 1.780261 1.854838 5.383350 59 115 -1.00 -452.52 -13.723873 66.163900 120.056105 2.196097 2.617121 4.870472 60 120 -1.00 -452.22 -52.177335 33.168842 54.373875 0.665426 2.177725 2.412976 61 121 -1.00 -452.16 13.589377 105.563460 -13.035391 2.784076 0.672207 1.210770 62 123 -1.00 -451.62 86.337273 18.302364 89.366953 3.648694 1.499658 3.847656 63 124 -1.00 -451.16 -89.233965 70.934082 72.008225 0.509866 1.091177 4.129939 64 125 -1.00 -451.11 86.775819 43.367276 111.689250 3.979912 1.651303 3.980754 65 128 -1.00 -450.57 -55.470612 50.596894 76.762829 5.578595 1.102857 5.914177 66 129 -1.00 -450.46 -53.625414 28.355396 66.305600 0.877849 2.293653 2.570801 67 131 -1.00 -450.04 -67.920342 71.540801 57.763875 0.293475 1.127625 3.804994 68 133 -1.00 -449.84 12.305122 61.391870 -28.060582 2.881961 1.043347 1.943062 69 134 -1.00 -449.57 66.557727 5.668627 35.189247 3.117797 1.803182 2.853078 70 137 -1.00 -448.75 66.571224 10.092926 25.911453 3.272207 1.473751 2.914610 71 138 -1.00 -448.70 42.020479 94.196663 -8.941431 2.717580 0.950824 0.951997 72 139 -1.00 -448.34 -56.502249 44.042969 67.103610 5.644892 1.033662 6.137536 73 142 -1.00 -447.42 84.631836 36.510252 101.446721 3.689032 1.390490 4.216454 74 143 -1.00 -447.27 -76.241859 102.231734 76.139986 0.175517 1.277100 3.965312 75 146 -1.00 -446.43 27.042886 124.617597 -5.870682 2.520010 0.506778 0.945045 76 150 -1.00 -444.80 60.451794 76.274112 133.104193 3.647271 1.479247 5.068994 77 151 -1.00 -444.69 61.484076 83.461812 -0.852067 2.753740 1.338495 1.072053 78 152 -1.00 -444.61 -54.492983 43.777992 56.633452 0.874409 1.938592 2.820956 79 153 -1.00 -444.54 -55.156501 41.866784 64.935458 0.972062 1.817639 3.068041 80 154 -1.00 -444.53 -89.059650 71.157330 66.822138 0.619088 1.203637 3.864448 81 155 -1.00 -443.86 14.984269 112.298569 58.682843 5.439939 1.313576 3.830991 82 157 -1.00 -443.64 52.370145 3.121519 104.998009 3.240091 2.002892 3.905458 83 158 -1.00 -443.54 -22.041634 61.612869 116.626256 6.092781 1.810655 5.008494 84 161 -1.00 -442.96 -81.100469 61.357933 102.799946 0.147135 1.208972 4.800166 85 162 -1.00 -441.88 -79.101805 85.295883 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3.893413 1.361891 4.593836 136 271 -1.00 -419.31 53.591409 18.104621 113.550456 1.543835 1.647758 5.454253 137 272 -1.00 -419.25 59.407559 0.640892 92.173645 3.255377 1.978880 3.685493 138 273 -1.00 -419.18 90.314775 34.743910 93.757440 3.867625 1.538218 3.881947 139 275 -1.00 -419.04 48.467191 -2.490062 25.910381 2.896691 1.489584 2.803742 140 277 -1.00 -418.76 38.814263 6.925937 3.530006 3.125611 1.072422 2.822998 141 280 -1.00 -418.40 84.016563 30.655756 102.500872 3.817720 1.758902 3.824474 142 281 -1.00 -418.39 -38.858831 21.559763 102.678567 6.150540 1.443879 5.607271 143 282 -1.00 -418.02 -56.511237 48.581396 71.743906 5.527319 1.215476 6.184685 144 284 -1.00 -417.17 -75.388723 114.225907 58.155608 0.254333 1.260326 3.672771 145 289 -1.00 -416.82 -81.367100 63.184075 30.784468 0.760615 1.342727 3.139746 146 290 -1.00 -416.75 -55.987213 42.529135 80.549643 5.954192 0.942748 5.554690 147 291 -1.00 -416.71 -17.691870 44.576249 -28.227396 1.941013 0.958648 2.189297 148 292 -1.00 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