# Docking file generated by Hex 6.3 + CUDA on Thu Apr 12 17:53:05 2012. # ReceptorSourceFile: 3sfdD.pdb # LigandSourceFile: 3sfdD-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 -679.52 194.099748 84.631125 -88.239866 3.782168 1.322242 2.824405 2 6 -1.00 -599.27 182.994924 -198.609876 116.420100 0.976897 0.817577 0.761782 3 7 -1.00 -598.27 139.674975 -170.783214 185.641995 2.431146 1.824322 5.047104 4 8 -1.00 -591.96 149.928766 -164.374663 204.635980 2.500822 1.836909 5.166060 5 13 -1.00 -575.78 10.182813 -97.237076 183.228493 0.457193 0.955882 0.053631 6 16 -1.00 -568.75 318.178074 -15.392820 248.506891 2.600620 1.426536 0.273608 7 20 -1.00 -565.80 226.965102 141.676423 -42.140675 3.703844 1.601764 2.587158 8 22 -1.00 -562.95 205.417609 98.422368 -82.678964 3.761588 1.394945 2.795350 9 25 -1.00 -557.06 87.202920 -164.605289 183.777958 1.809748 1.260989 5.460502 10 27 -1.00 -553.45 129.483096 -174.918693 169.323933 2.339821 1.705591 5.008993 11 30 -1.00 -546.24 215.657434 78.331417 -88.729671 3.702538 1.376235 2.887898 12 31 -1.00 -545.81 174.295386 91.858829 -88.850126 3.858792 1.279560 2.747981 13 36 -1.00 -530.57 193.659505 -159.722565 184.907029 2.864492 2.078481 4.950620 14 40 -1.00 -529.03 101.293104 -140.118662 234.862796 1.774078 1.472115 5.688462 15 41 -1.00 -528.24 94.502023 -159.492820 203.897699 1.837604 1.363181 5.546764 16 46 -1.00 -519.22 187.595637 -198.773931 121.960846 0.984429 0.879301 0.798648 17 48 -1.00 -516.18 176.555544 -209.140574 114.984870 0.627019 1.447259 1.411841 18 49 -1.00 -516.01 168.453049 62.555470 -95.139824 4.058730 1.228785 2.861714 19 50 -1.00 -515.23 343.809670 -89.183361 148.588773 1.753879 1.262020 1.032703 20 54 -1.00 -513.34 348.327522 -21.318833 208.762607 2.323570 1.336823 0.635044 21 56 -1.00 -511.75 229.535681 -111.065524 268.479139 2.536455 1.607127 5.872137 22 60 -1.00 -507.32 323.532923 -127.801724 116.623321 1.663432 0.943916 0.908250 23 61 -1.00 -506.95 312.237427 -139.003510 129.874167 1.519657 1.111113 1.009068 24 62 -1.00 -505.32 183.365803 176.756723 57.842835 5.720050 1.164540 4.616579 25 67 -1.00 -502.74 297.545128 -57.281034 -31.625674 2.722277 1.770185 3.245041 26 70 -1.00 -500.32 142.272078 -193.943786 139.799586 1.148539 0.794523 0.312422 27 71 -1.00 -500.07 -8.533753 -47.956056 60.907996 5.528227 0.795982 1.294468 28 74 -1.00 -498.18 195.332688 180.935552 43.730471 5.606376 0.610628 4.959557 29 84 -1.00 -493.95 79.474326 -161.366186 177.211883 1.829819 1.316846 5.360611 30 86 -1.00 -493.80 207.443633 -120.086480 268.617407 2.546075 1.700350 5.740496 31 87 -1.00 -493.22 67.702949 -82.563588 260.128366 2.299752 2.502686 5.245122 32 95 -1.00 -491.34 229.369841 -91.751581 280.924563 2.468182 1.654868 6.017425 33 99 -1.00 -490.24 162.327777 205.255961 106.250116 4.909069 0.590499 6.103424 34 104 -1.00 -488.42 161.816063 -203.324574 68.464551 0.527414 1.168360 1.477279 35 110 -1.00 -486.50 264.439954 -182.054346 97.676690 1.905639 2.461433 3.074207 36 116 -1.00 -484.23 211.986517 197.640110 111.827259 4.660959 0.605833 6.107227 37 117 -1.00 -484.06 215.616532 -161.231301 191.858764 2.890446 1.884624 5.060067 38 118 -1.00 -483.90 175.945016 180.614775 70.919961 5.731925 1.282919 4.639608 39 119 -1.00 -483.88 173.016035 187.265781 55.329956 5.712844 0.773136 4.929518 40 120 -1.00 -483.85 237.518087 -193.698130 151.905962 0.893675 1.675248 1.353265 41 121 -1.00 -483.65 330.347606 -30.937538 232.315296 2.329118 1.407659 0.491594 42 125 -1.00 -482.82 28.136733 -136.337667 103.955503 0.958358 0.580039 5.989662 43 126 -1.00 -482.61 334.254929 -127.599128 112.126167 1.455965 1.539869 1.467152 44 127 -1.00 -482.14 12.662710 -6.361165 4.932544 5.032446 0.813814 1.780861 45 130 -1.00 -481.29 188.594799 -197.393418 109.692628 1.125834 0.712084 0.609953 46 135 -1.00 -479.74 111.508497 -160.834803 186.759495 2.283444 1.897967 5.016038 47 136 -1.00 -479.07 325.033254 -124.038904 138.921714 1.822951 0.952108 0.706940 48 138 -1.00 -478.29 214.173982 197.708775 109.415506 4.283466 0.603832 0.261275 49 141 -1.00 -477.88 -10.513505 -75.672572 160.738069 0.452939 0.850603 6.184989 50 146 -1.00 -477.11 7.548446 -5.643075 -7.170913 4.982071 0.719164 1.806078 51 151 -1.00 -475.38 343.261403 -89.852647 146.389912 1.805905 1.157491 0.938072 52 152 -1.00 -475.27 255.816874 -135.897812 238.923982 0.643976 2.509138 1.100808 53 153 -1.00 -475.17 280.262867 -169.352250 97.630742 1.144231 1.412490 1.444042 54 154 -1.00 -474.82 336.655023 -20.566471 206.794952 1.822175 2.067703 1.142015 55 158 -1.00 -473.45 346.612057 -8.967010 190.243066 1.933364 2.083019 1.271558 56 166 -1.00 -471.81 57.144187 -151.131041 161.027141 1.749639 1.300678 5.249746 57 173 -1.00 -470.58 200.457479 150.618738 -39.772203 3.729041 1.507103 2.465793 58 174 -1.00 -470.45 167.391668 205.183239 117.556138 4.641044 0.639416 0.113879 59 183 -1.00 -469.44 161.661746 -198.323812 133.151541 0.880731 0.905493 0.740271 60 186 -1.00 -468.90 88.814374 -162.040767 38.348594 0.090975 0.434216 1.123813 61 187 -1.00 -468.32 330.240942 120.717491 149.950909 3.161963 1.027068 0.724607 62 188 -1.00 -468.32 226.139837 124.304046 -58.004070 3.708519 1.546305 2.689905 63 193 -1.00 -467.13 195.237186 199.990198 93.458648 5.138679 0.633873 5.597093 64 195 -1.00 -466.91 290.740241 148.131597 57.414510 4.157095 0.348165 6.104242 65 198 -1.00 -466.41 13.491490 -71.842895 213.047725 0.435346 1.120111 6.234156 66 199 -1.00 -466.30 79.880000 -166.318204 58.284371 0.258750 0.481579 0.892480 67 200 -1.00 -466.16 1.614747 -55.942659 37.470353 5.476190 0.756766 1.461826 68 202 -1.00 -465.59 24.192003 30.691182 241.220865 6.081558 1.300840 6.193600 69 203 -1.00 -465.47 137.366370 -188.701676 161.887193 1.356877 0.871719 0.029526 70 205 -1.00 -465.31 13.641297 -82.013620 204.092252 0.640414 1.089597 6.065873 71 209 -1.00 -464.00 294.706044 -157.652331 121.109309 1.439298 0.951157 0.908413 72 214 -1.00 -462.82 272.843540 -169.913191 58.612113 1.042283 0.950342 1.401388 73 221 -1.00 -459.63 55.576061 -154.670442 86.831006 1.790832 0.847485 5.192243 74 224 -1.00 -459.22 155.139995 -154.162306 217.832627 2.584015 1.932168 5.226215 75 226 -1.00 -459.10 339.243870 115.433233 112.781162 3.172570 0.790288 0.668089 76 227 -1.00 -459.06 67.204355 -153.884490 46.066765 1.903707 0.556203 5.154615 77 229 -1.00 -458.97 276.175570 170.681471 150.134244 3.697868 0.897530 0.574487 78 231 -1.00 -458.80 149.097798 -165.609836 203.733300 2.486893 1.820361 5.169972 79 236 -1.00 -456.57 154.352566 208.972296 101.482228 5.149251 0.630567 5.846165 80 237 -1.00 -456.52 153.099528 -173.796420 183.982229 2.467711 1.728817 5.093051 81 239 -1.00 -455.57 135.734862 -156.108104 210.434949 2.420789 1.873765 5.190978 82 241 -1.00 -455.38 148.413925 174.903620 54.095641 5.900434 1.275478 4.531747 83 242 -1.00 -455.27 178.059972 -200.293176 124.705329 0.847317 0.962826 0.908052 84 252 -1.00 -453.71 171.235282 -199.947115 44.976474 0.536322 1.175853 1.622034 85 254 -1.00 -453.13 176.010622 71.943090 -91.924466 4.100487 1.302798 2.878286 86 256 -1.00 -452.86 349.399443 -42.582817 198.928074 2.165185 1.317656 0.703857 87 260 -1.00 -451.74 116.932715 -170.163746 173.382996 2.259832 1.694324 5.036832 88 261 -1.00 -451.59 338.579074 -17.779831 221.879636 2.325055 1.421823 0.605359 89 262 -1.00 -451.14 357.719551 22.257028 53.224909 2.275224 1.549625 1.810198 90 263 -1.00 -451.02 7.022524 -109.104870 155.056534 0.509216 0.815784 0.039450 91 264 -1.00 -451.01 180.721221 201.183012 153.984582 4.570568 0.817692 0.119082 92 268 -1.00 -450.69 223.715866 88.263508 -82.940515 3.746754 1.442550 2.894595 93 275 -1.00 -449.74 223.111778 73.763436 288.745320 4.324460 1.774124 6.130305 94 278 -1.00 -449.40 189.444835 -198.439098 112.691394 1.109020 0.762561 0.652123 95 279 -1.00 -449.35 26.666413 -116.386435 187.824028 0.627312 1.001161 0.033189 96 288 -1.00 -447.96 183.971400 104.822582 -82.417390 3.850314 1.351265 2.730935 97 289 -1.00 -447.40 281.183355 108.278030 -5.102966 1.882175 0.079779 2.057220 98 290 -1.00 -447.22 90.637103 -163.608657 185.291117 1.833830 1.281725 5.459237 99 295 -1.00 -446.46 192.635698 -196.137983 136.651752 1.084131 0.910184 0.692883 100 299 -1.00 -445.65 177.143956 -169.151457 196.585857 2.576218 1.667953 5.216982 101 301 -1.00 -445.50 315.021080 75.361635 240.897862 2.968800 1.514311 0.585617 102 305 -1.00 -444.87 213.236162 -90.369680 285.160002 2.554114 1.761435 5.921776 103 306 -1.00 -444.60 299.153393 -23.791956 264.394238 2.678925 1.500464 0.117676 104 309 -1.00 -444.21 304.228244 -96.922254 202.240813 1.369521 1.951157 1.085589 105 310 -1.00 -444.14 280.194842 -112.903657 208.773727 3.218024 1.651062 5.342126 106 312 -1.00 -443.66 -6.842700 -80.123368 158.791344 0.444357 0.834944 6.208077 107 313 -1.00 -443.56 236.755746 129.996745 -48.021996 3.627189 1.577905 2.623854 108 315 -1.00 -443.54 322.931742 -22.714829 242.463150 2.669285 1.356604 0.192730 109 317 -1.00 -443.39 316.002385 -23.746166 250.746060 2.509146 1.444678 0.296698 110 319 -1.00 -443.07 -8.966804 -46.093253 60.498628 5.495400 0.900401 1.376516 111 325 -1.00 -442.34 89.969220 -148.654795 211.709652 1.777853 1.400748 5.554117 112 327 -1.00 -442.03 230.995581 -176.243559 36.565458 2.610983 1.851937 4.085670 113 328 -1.00 -441.96 163.406641 -145.716740 255.040493 1.766460 1.419894 6.063608 114 329 -1.00 -441.73 318.077972 -131.603406 137.161662 1.614894 1.081052 0.921639 115 331 -1.00 -441.38 103.455384 -149.419048 225.204356 1.841384 1.455406 5.625113 116 334 -1.00 -441.04 134.472678 -190.896123 150.103580 1.053591 0.864204 0.374870 117 337 -1.00 -440.39 225.592045 184.101037 70.865059 5.266156 0.669041 5.198266 118 338 -1.00 -439.90 6.558832 -6.159848 16.164006 5.097663 0.887646 1.725523 119 340 -1.00 -439.81 308.859419 133.677577 76.251138 3.928931 0.447519 6.228064 120 344 -1.00 -439.15 325.213840 -131.063400 78.444769 2.050388 2.295949 2.734869 121 345 -1.00 -439.09 220.754642 -164.891752 182.257466 2.878696 1.815072 5.030664 122 350 -1.00 -438.62 213.356330 196.628604 112.404163 4.579974 0.604715 6.191247 123 355 -1.00 -437.24 216.091127 -178.077371 166.589632 2.713401 1.478734 5.179552 124 358 -1.00 -436.75 238.111303 190.501760 100.525416 4.023162 0.585609 0.423470 125 360 -1.00 -436.22 341.867559 -25.795316 195.511506 1.814281 2.089943 1.234151 126 362 -1.00 -435.91 279.929513 -170.725442 97.529169 1.134711 1.517950 1.515027 127 368 -1.00 -434.79 238.372625 171.149259 36.357541 4.959647 0.294013 5.530558 128 370 -1.00 -434.52 193.577782 206.130393 96.489399 4.867564 0.579440 5.943873 129 373 -1.00 -434.00 321.010815 -123.575088 156.604060 1.860878 1.012337 0.626121 130 375 -1.00 -433.91 59.991319 -151.748762 165.076804 1.716304 1.254857 5.323693 131 376 -1.00 -433.81 176.972302 95.133618 -84.472624 3.841333 1.288831 2.729192 132 378 -1.00 -433.59 165.547176 -201.408350 104.618900 0.800415 0.826229 0.886959 133 379 -1.00 -433.57 206.453832 202.469621 114.995783 4.543674 0.634481 6.262708 134 380 -1.00 -433.40 52.692763 -97.501389 234.090987 2.056950 2.419554 4.989371 135 382 -1.00 -433.19 226.860692 195.227206 120.324504 4.073918 0.695063 0.436572 136 383 -1.00 -433.17 153.921689 -195.752570 133.970689 1.154282 0.777531 0.373593 137 385 -1.00 -433.10 337.575305 -95.806700 155.887731 1.751365 1.234220 0.942150 138 389 -1.00 -432.38 116.397867 -5.003160 -97.992509 5.816648 1.179902 2.856228 139 390 -1.00 -432.18 -13.350687 -72.525195 153.896901 0.446204 0.813489 6.165447 140 391 -1.00 -432.00 17.358515 -12.486141 -18.895849 4.938880 0.697504 1.917484 141 395 -1.00 -431.43 229.867962 -191.956365 58.118205 0.837071 1.301596 1.622991 142 397 -1.00 -431.25 93.095277 -132.111345 238.989917 1.695219 1.485278 5.717842 143 399 -1.00 -431.14 320.215640 103.709471 195.981424 3.070099 1.293091 0.707066 144 401 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