REMARK Name = BDB045433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 9.101 -2.358 0.300 0.00 0.00 +0.237 C ATOM 2 N LIG 1 7.969 -1.996 -0.402 0.00 0.00 -0.286 N ATOM 3 CA LIG 1 7.458 -0.637 -0.570 0.00 0.00 +0.164 C ATOM 4 C LIG 1 6.718 -0.157 0.703 0.00 0.00 +0.234 C ATOM 5 N LIG 1 6.536 1.175 0.935 0.00 0.00 -0.302 N ATOM 6 H LIG 1 6.082 1.283 1.838 0.00 0.00 +0.150 HD ATOM 7 CA LIG 1 7.490 2.249 0.614 0.00 0.00 +0.163 C ATOM 8 C LIG 1 7.315 3.389 1.643 0.00 0.00 +0.234 C ATOM 9 N LIG 1 6.072 3.808 2.033 0.00 0.00 -0.301 N ATOM 10 H LIG 1 6.157 4.610 2.654 0.00 0.00 +0.150 HD ATOM 11 CA LIG 1 4.793 3.736 1.305 0.00 0.00 +0.186 C ATOM 12 C LIG 1 3.653 3.393 2.273 0.00 0.00 +0.069 C ATOM 13 C LIG 1 2.303 3.288 1.605 0.00 0.00 -0.045 A ATOM 14 C LIG 1 2.024 2.254 0.701 0.00 0.00 +0.007 A ATOM 15 C LIG 1 0.779 2.180 0.065 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -0.202 3.134 0.331 0.00 0.00 +0.121 A ATOM 17 O LIG 1 -1.451 3.184 -0.223 0.00 0.00 -0.486 OA ATOM 18 C LIG 1 -1.866 2.056 -0.993 0.00 0.00 +0.287 C ATOM 19 C LIG 1 -3.259 2.239 -1.486 0.00 0.00 +0.120 A ATOM 20 N LIG 1 -3.519 2.918 -2.649 0.00 0.00 -0.131 NA ATOM 21 N LIG 1 -4.830 2.904 -2.849 0.00 0.00 -0.065 NA ATOM 22 N LIG 1 -5.392 2.221 -1.832 0.00 0.00 -0.247 N ATOM 23 C LIG 1 -6.822 2.011 -1.829 0.00 0.00 +0.128 C ATOM 24 C LIG 1 -7.543 2.620 -0.630 0.00 0.00 +0.135 C ATOM 25 N LIG 1 -8.325 1.546 -0.040 0.00 0.00 -0.286 N ATOM 26 C LIG 1 -9.322 1.653 0.905 0.00 0.00 +0.237 C ATOM 27 O LIG 1 -9.977 0.656 1.244 0.00 0.00 -0.274 OA ATOM 28 CA LIG 1 -7.922 0.234 -0.549 0.00 0.00 +0.164 C ATOM 29 C LIG 1 -7.000 -0.462 0.472 0.00 0.00 +0.234 C ATOM 30 N LIG 1 -6.845 -1.811 0.526 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -6.153 -2.031 1.240 0.00 0.00 +0.150 HD ATOM 32 CA LIG 1 -7.053 -2.912 -0.425 0.00 0.00 +0.163 C ATOM 33 C LIG 1 -5.765 -3.051 -1.258 0.00 0.00 +0.234 C ATOM 34 N LIG 1 -4.995 -4.168 -1.169 0.00 0.00 -0.301 N ATOM 35 H LIG 1 -4.091 -4.031 -1.612 0.00 0.00 +0.150 HD ATOM 36 CA LIG 1 -5.190 -5.389 -0.375 0.00 0.00 +0.186 C ATOM 37 C LIG 1 -4.314 -6.550 -0.900 0.00 0.00 +0.069 C ATOM 38 C LIG 1 -2.832 -6.233 -0.960 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -2.026 -6.352 0.181 0.00 0.00 +0.007 A ATOM 40 C LIG 1 -0.689 -5.951 0.150 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -0.150 -5.436 -1.026 0.00 0.00 +0.121 A ATOM 42 O LIG 1 1.143 -4.987 -1.086 0.00 0.00 -0.486 OA ATOM 43 C LIG 1 1.304 -3.804 -0.279 0.00 0.00 +0.287 C ATOM 44 C LIG 1 2.522 -3.045 -0.664 0.00 0.00 +0.120 A ATOM 45 N LIG 1 2.438 -1.737 -1.067 0.00 0.00 -0.131 NA ATOM 46 N LIG 1 3.657 -1.316 -1.368 0.00 0.00 -0.065 NA ATOM 47 N LIG 1 4.517 -2.326 -1.126 0.00 0.00 -0.247 N ATOM 48 C LIG 1 5.899 -2.237 -1.559 0.00 0.00 +0.128 C ATOM 49 C LIG 1 3.846 -3.435 -0.695 0.00 0.00 +0.137 A ATOM 50 C LIG 1 -0.915 -5.384 -2.188 0.00 0.00 +0.046 A ATOM 51 C LIG 1 -2.254 -5.774 -2.154 0.00 0.00 +0.007 A ATOM 52 O LIG 1 -5.356 -2.146 -1.991 0.00 0.00 -0.274 OA ATOM 53 O LIG 1 -6.360 0.193 1.302 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 -7.249 0.538 -1.880 0.00 0.00 +0.060 C ATOM 55 C LIG 1 -4.449 1.797 -0.949 0.00 0.00 +0.137 A ATOM 56 C LIG 1 0.070 4.159 1.237 0.00 0.00 +0.046 A ATOM 57 C LIG 1 1.313 4.241 1.869 0.00 0.00 +0.007 A ATOM 58 O LIG 1 8.284 3.975 2.129 0.00 0.00 -0.274 OA ATOM 59 O LIG 1 6.205 -0.947 1.498 0.00 0.00 -0.274 OA ATOM 60 C LIG 1 6.466 -0.802 -1.714 0.00 0.00 +0.060 C ATOM 61 C LIG 1 6.900 -2.955 -0.639 0.00 0.00 +0.135 C ATOM 62 O LIG 1 9.209 -3.482 0.804 0.00 0.00 -0.274 OA ENDROOT BRANCH 11 63 ATOM 63 C LIG 1 4.558 5.110 0.684 0.00 0.00 +0.326 C ATOM 64 O LIG 1 4.649 6.185 1.258 0.00 0.00 -0.249 OA BRANCH 63 65 ATOM 65 OXT LIG 1 4.280 5.059 -0.633 0.00 0.00 -0.479 OA ATOM 66 HXT LIG 1 4.128 5.995 -0.885 0.00 0.00 +0.295 HD ENDBRANCH 63 65 ENDBRANCH 11 63 BRANCH 36 67 ATOM 67 C LIG 1 -4.944 -5.118 1.114 0.00 0.00 +0.326 C ATOM 68 O LIG 1 -4.719 -4.036 1.639 0.00 0.00 -0.249 OA BRANCH 67 69 ATOM 69 OXT LIG 1 -5.096 -6.214 1.883 0.00 0.00 -0.479 OA ATOM 70 HXT LIG 1 -4.960 -5.896 2.803 0.00 0.00 +0.295 HD ENDBRANCH 67 69 ENDBRANCH 36 67 BRANCH 32 71 ATOM 71 C LIG 1 -8.293 -2.870 -1.322 0.00 0.00 +0.067 C BRANCH 71 72 ATOM 72 C LIG 1 -8.598 -4.248 -1.872 0.00 0.00 -0.045 A ATOM 73 C LIG 1 -9.327 -5.165 -1.098 0.00 0.00 +0.012 A ATOM 74 C LIG 1 -9.524 -6.486 -1.533 0.00 0.00 -0.018 A ATOM 75 C LIG 1 -8.988 -6.893 -2.776 0.00 0.00 -0.018 A ATOM 76 C LIG 1 -9.172 -8.219 -3.201 0.00 0.00 +0.008 A ATOM 77 C LIG 1 -9.872 -9.131 -2.409 0.00 0.00 +0.001 A ATOM 78 C LIG 1 -10.400 -8.729 -1.185 0.00 0.00 +0.001 A ATOM 79 C LIG 1 -8.281 -5.963 -3.555 0.00 0.00 +0.009 A ATOM 80 C LIG 1 -10.231 -7.413 -0.751 0.00 0.00 +0.008 A ATOM 81 C LIG 1 -8.087 -4.654 -3.109 0.00 0.00 +0.004 A ENDBRANCH 71 72 ENDBRANCH 32 71 BRANCH 26 82 ATOM 82 CA LIG 1 -9.651 3.046 1.504 0.00 0.00 +0.164 C BRANCH 82 83 ATOM 83 C LIG 1 -9.103 3.264 2.949 0.00 0.00 -0.011 C ATOM 84 C LIG 1 -9.567 2.177 3.938 0.00 0.00 +0.013 C ATOM 85 C LIG 1 -9.585 4.633 3.475 0.00 0.00 +0.013 C ATOM 86 C LIG 1 -7.564 3.289 2.941 0.00 0.00 +0.013 C ENDBRANCH 82 83 BRANCH 82 87 ATOM 87 N LIG 1 -11.117 3.120 1.454 0.00 0.00 -0.302 N ATOM 88 H LIG 1 -11.591 2.363 1.938 0.00 0.00 +0.150 HD ATOM 89 C LIG 1 -11.746 3.585 0.317 0.00 0.00 +0.230 C ATOM 90 O LIG 1 -11.150 4.127 -0.610 0.00 0.00 -0.274 OA BRANCH 89 91 ATOM 91 CA LIG 1 -13.268 3.326 0.296 0.00 0.00 +0.137 C ATOM 92 CB LIG 1 -13.520 1.969 -0.353 0.00 0.00 +0.034 C BRANCH 91 93 ATOM 93 N LIG 1 -13.966 4.373 -0.479 0.00 0.00 -0.309 NA ATOM 94 H LIG 1 -13.409 4.550 -1.324 0.00 0.00 +0.122 HD ATOM 95 C LIG 1 -14.059 5.622 0.271 0.00 0.00 +0.101 C ENDBRANCH 91 93 ENDBRANCH 89 91 ENDBRANCH 82 87 ENDBRANCH 26 82 BRANCH 1 96 ATOM 96 CA LIG 1 10.281 -1.353 0.367 0.00 0.00 +0.164 C BRANCH 96 98 ATOM 97 C LIG 1 10.797 -0.356 2.571 0.00 0.00 +0.230 C ATOM 98 N LIG 1 10.829 -1.438 1.719 0.00 0.00 -0.302 N ATOM 99 H LIG 1 10.976 -2.369 2.097 0.00 0.00 +0.150 HD ATOM 100 O LIG 1 10.356 0.741 2.227 0.00 0.00 -0.274 OA BRANCH 97 101 ATOM 101 CA LIG 1 11.354 -0.622 3.986 0.00 0.00 +0.137 C ATOM 102 CB LIG 1 10.170 -0.645 4.949 0.00 0.00 +0.034 C BRANCH 101 104 ATOM 103 C LIG 1 12.924 0.346 5.606 0.00 0.00 +0.101 C ATOM 104 N LIG 1 12.357 0.421 4.273 0.00 0.00 -0.309 NA ATOM 105 H LIG 1 11.924 1.337 4.121 0.00 0.00 +0.122 HD ENDBRANCH 101 104 ENDBRANCH 97 101 ENDBRANCH 96 98 BRANCH 96 106 ATOM 106 C LIG 1 11.366 -1.603 -0.732 0.00 0.00 -0.011 C ATOM 107 C LIG 1 11.912 -3.043 -0.701 0.00 0.00 +0.013 C ATOM 108 C LIG 1 10.778 -1.327 -2.130 0.00 0.00 +0.013 C ATOM 109 C LIG 1 12.552 -0.634 -0.525 0.00 0.00 +0.013 C ENDBRANCH 96 106 ENDBRANCH 1 96 BRANCH 7 110 ATOM 110 C LIG 1 7.364 2.770 -0.828 0.00 0.00 +0.067 C BRANCH 110 111 ATOM 111 C LIG 1 8.475 3.684 -1.295 0.00 0.00 -0.045 A ATOM 112 C LIG 1 8.155 4.850 -2.010 0.00 0.00 +0.012 A ATOM 113 C LIG 1 9.154 5.704 -2.507 0.00 0.00 -0.018 A ATOM 114 C LIG 1 10.512 5.382 -2.288 0.00 0.00 -0.018 A ATOM 115 C LIG 1 11.511 6.233 -2.787 0.00 0.00 +0.008 A ATOM 116 C LIG 1 11.174 7.387 -3.497 0.00 0.00 +0.001 A ATOM 117 C LIG 1 9.836 7.705 -3.714 0.00 0.00 +0.001 A ATOM 118 C LIG 1 10.829 4.215 -1.578 0.00 0.00 +0.009 A ATOM 119 C LIG 1 8.833 6.872 -3.221 0.00 0.00 +0.008 A ATOM 120 C LIG 1 9.825 3.373 -1.093 0.00 0.00 +0.004 A ENDBRANCH 110 111 ENDBRANCH 7 110 TORSDOF 18