REMARK Name = BDB045429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -8.010 -0.260 -0.520 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -6.809 -0.259 0.187 0.00 0.00 -0.286 N ATOM 3 CA LIG 1 -6.847 0.135 1.604 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -5.901 1.334 1.844 0.00 0.00 +0.234 C ATOM 5 N LIG 1 -6.451 2.579 1.992 0.00 0.00 -0.302 N ATOM 6 H LIG 1 -5.764 3.271 2.262 0.00 0.00 +0.150 HD ATOM 7 CA LIG 1 -7.522 3.103 1.140 0.00 0.00 +0.163 C ATOM 8 C LIG 1 -6.956 3.992 0.009 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -5.977 4.909 0.318 0.00 0.00 -0.301 N ATOM 10 H LIG 1 -6.105 5.676 -0.343 0.00 0.00 +0.150 HD ATOM 11 CA LIG 1 -4.540 4.537 0.241 0.00 0.00 +0.186 C ATOM 12 C LIG 1 -4.180 3.846 -1.084 0.00 0.00 +0.069 C ATOM 13 C LIG 1 -2.708 3.575 -1.274 0.00 0.00 -0.045 A ATOM 14 C LIG 1 -1.955 4.380 -2.138 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -0.592 4.142 -2.318 0.00 0.00 +0.046 A ATOM 16 C LIG 1 0.029 3.084 -1.658 0.00 0.00 +0.121 A ATOM 17 O LIG 1 1.367 2.945 -1.897 0.00 0.00 -0.486 OA ATOM 18 C LIG 1 1.839 1.595 -2.034 0.00 0.00 +0.287 C ATOM 19 C LIG 1 2.752 1.200 -0.927 0.00 0.00 +0.120 A ATOM 20 N LIG 1 3.003 -0.120 -0.656 0.00 0.00 -0.131 NA ATOM 21 N LIG 1 3.850 -0.178 0.359 0.00 0.00 -0.065 NA ATOM 22 N LIG 1 4.170 1.082 0.703 0.00 0.00 -0.247 N ATOM 23 C LIG 1 5.048 1.348 1.824 0.00 0.00 +0.128 C ATOM 24 C LIG 1 6.205 2.281 1.475 0.00 0.00 +0.135 C ATOM 25 N LIG 1 7.350 1.429 1.159 0.00 0.00 -0.286 N ATOM 26 C LIG 1 8.536 2.047 0.813 0.00 0.00 +0.237 C ATOM 27 O LIG 1 8.537 3.289 0.736 0.00 0.00 -0.274 OA ATOM 28 CA LIG 1 7.059 0.030 1.500 0.00 0.00 +0.164 C ATOM 29 C LIG 1 7.010 -0.889 0.249 0.00 0.00 +0.234 C ATOM 30 N LIG 1 6.107 -1.932 0.271 0.00 0.00 -0.302 N ATOM 31 H LIG 1 5.151 -1.628 0.445 0.00 0.00 +0.150 HD ATOM 32 CA LIG 1 6.234 -3.016 -0.721 0.00 0.00 +0.163 C ATOM 33 C LIG 1 4.918 -3.786 -0.943 0.00 0.00 +0.234 C ATOM 34 N LIG 1 4.168 -4.265 0.082 0.00 0.00 -0.301 N ATOM 35 H LIG 1 3.422 -4.864 -0.259 0.00 0.00 +0.150 HD ATOM 36 CA LIG 1 4.224 -4.096 1.538 0.00 0.00 +0.186 C ATOM 37 C LIG 1 3.003 -3.304 2.057 0.00 0.00 +0.069 C ATOM 38 C LIG 1 1.663 -3.882 1.655 0.00 0.00 -0.045 A ATOM 39 C LIG 1 0.956 -4.726 2.519 0.00 0.00 +0.007 A ATOM 40 C LIG 1 -0.247 -5.317 2.112 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -0.753 -5.075 0.836 0.00 0.00 +0.121 A ATOM 42 O LIG 1 -1.866 -5.653 0.289 0.00 0.00 -0.486 OA ATOM 43 C LIG 1 -2.928 -6.022 1.175 0.00 0.00 +0.287 C ATOM 44 C LIG 1 -3.788 -4.870 1.544 0.00 0.00 +0.120 A ATOM 45 N LIG 1 -3.885 -4.431 2.838 0.00 0.00 -0.131 NA ATOM 46 N LIG 1 -4.739 -3.416 2.867 0.00 0.00 -0.065 NA ATOM 47 N LIG 1 -5.145 -3.188 1.604 0.00 0.00 -0.247 N ATOM 48 C LIG 1 -6.139 -2.187 1.311 0.00 0.00 +0.128 C ATOM 49 C LIG 1 -4.609 -4.101 0.746 0.00 0.00 +0.137 A ATOM 50 C LIG 1 -0.060 -4.219 -0.022 0.00 0.00 +0.046 A ATOM 51 C LIG 1 1.128 -3.613 0.389 0.00 0.00 +0.007 A ATOM 52 O LIG 1 4.554 -4.098 -2.083 0.00 0.00 -0.274 OA ATOM 53 O LIG 1 7.833 -0.772 -0.657 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 5.794 0.121 2.365 0.00 0.00 +0.060 C ATOM 55 C LIG 1 3.476 1.980 -0.048 0.00 0.00 +0.137 A ATOM 56 C LIG 1 -0.703 2.292 -0.774 0.00 0.00 +0.046 A ATOM 57 C LIG 1 -2.069 2.535 -0.586 0.00 0.00 +0.007 A ATOM 58 O LIG 1 -7.469 4.051 -1.108 0.00 0.00 -0.274 OA ATOM 59 O LIG 1 -4.675 1.228 1.885 0.00 0.00 -0.274 OA ATOM 60 C LIG 1 -6.354 -1.101 2.380 0.00 0.00 +0.060 C ATOM 61 C LIG 1 -5.852 -1.355 0.063 0.00 0.00 +0.135 C ATOM 62 O LIG 1 -9.070 0.075 0.021 0.00 0.00 -0.274 OA ENDROOT BRANCH 11 63 ATOM 63 C LIG 1 -3.775 5.853 0.374 0.00 0.00 +0.326 C ATOM 64 O LIG 1 -4.047 6.896 -0.204 0.00 0.00 -0.249 OA BRANCH 63 65 ATOM 65 OXT LIG 1 -2.744 5.792 1.237 0.00 0.00 -0.479 OA ATOM 66 HXT LIG 1 -2.338 6.684 1.207 0.00 0.00 +0.295 HD ENDBRANCH 63 65 ENDBRANCH 11 63 BRANCH 36 67 ATOM 67 C LIG 1 4.348 -5.463 2.219 0.00 0.00 +0.326 C ATOM 68 O LIG 1 4.548 -6.541 1.687 0.00 0.00 -0.249 OA BRANCH 67 69 ATOM 69 OXT LIG 1 4.308 -5.386 3.569 0.00 0.00 -0.479 OA ATOM 70 HXT LIG 1 4.430 -6.317 3.856 0.00 0.00 +0.295 HD ENDBRANCH 67 69 ENDBRANCH 36 67 BRANCH 32 71 ATOM 71 C LIG 1 7.354 -3.993 -0.295 0.00 0.00 +0.067 C BRANCH 71 72 ATOM 72 C LIG 1 7.765 -4.979 -1.372 0.00 0.00 -0.037 A ATOM 73 C LIG 1 8.677 -4.644 -2.415 0.00 0.00 -0.015 A ATOM 74 C LIG 1 8.969 -5.618 -3.405 0.00 0.00 -0.018 A ATOM 75 C LIG 1 9.857 -5.317 -4.452 0.00 0.00 +0.008 A ATOM 76 C LIG 1 10.465 -4.066 -4.540 0.00 0.00 +0.001 A ATOM 77 C LIG 1 10.203 -3.105 -3.576 0.00 0.00 +0.001 A ATOM 78 C LIG 1 8.370 -6.885 -3.338 0.00 0.00 +0.008 A ATOM 79 C LIG 1 7.486 -7.205 -2.313 0.00 0.00 +0.001 A ATOM 80 C LIG 1 9.319 -3.389 -2.531 0.00 0.00 +0.009 A ATOM 81 C LIG 1 7.187 -6.262 -1.338 0.00 0.00 +0.004 A ENDBRANCH 71 72 ENDBRANCH 32 71 BRANCH 26 82 ATOM 82 CA LIG 1 9.827 1.257 0.399 0.00 0.00 +0.162 C BRANCH 82 83 ATOM 83 N LIG 1 10.845 2.246 -0.011 0.00 0.00 -0.302 N ATOM 84 H LIG 1 10.663 2.667 -0.913 0.00 0.00 +0.150 HD ATOM 85 C LIG 1 11.516 3.066 0.875 0.00 0.00 +0.230 C ATOM 86 O LIG 1 11.521 2.906 2.092 0.00 0.00 -0.274 OA BRANCH 85 87 ATOM 87 CA LIG 1 12.295 4.216 0.190 0.00 0.00 +0.137 C ATOM 88 CB LIG 1 13.538 3.650 -0.492 0.00 0.00 +0.034 C BRANCH 87 89 ATOM 89 N LIG 1 12.718 5.229 1.182 0.00 0.00 -0.309 NA ATOM 90 H LIG 1 13.043 4.715 2.008 0.00 0.00 +0.122 HD ATOM 91 C LIG 1 11.596 6.066 1.599 0.00 0.00 +0.101 C ENDBRANCH 87 89 ENDBRANCH 85 87 ENDBRANCH 82 83 BRANCH 82 92 ATOM 92 CB LIG 1 10.355 0.093 1.272 0.00 0.00 +0.012 C ATOM 93 CG2 LIG 1 10.447 0.357 2.776 0.00 0.00 +0.009 C ATOM 94 CG1 LIG 1 11.687 -0.466 0.750 0.00 0.00 +0.009 C ENDBRANCH 82 92 ENDBRANCH 26 82 BRANCH 1 95 ATOM 95 CA LIG 1 -8.003 -0.684 -2.013 0.00 0.00 +0.162 C BRANCH 95 97 ATOM 96 C LIG 1 -9.057 -2.889 -1.753 0.00 0.00 +0.230 C ATOM 97 N LIG 1 -9.154 -1.576 -2.178 0.00 0.00 -0.302 N ATOM 98 H LIG 1 -10.055 -1.129 -2.063 0.00 0.00 +0.150 HD ATOM 99 O LIG 1 -7.970 -3.393 -1.455 0.00 0.00 -0.274 OA BRANCH 96 100 ATOM 100 CA LIG 1 -10.388 -3.694 -1.740 0.00 0.00 +0.137 C ATOM 101 CB LIG 1 -11.550 -2.937 -1.095 0.00 0.00 +0.034 C BRANCH 100 103 ATOM 102 C LIG 1 -10.047 -5.010 0.326 0.00 0.00 +0.101 C ATOM 103 N LIG 1 -10.168 -5.029 -1.128 0.00 0.00 -0.309 NA ATOM 104 H LIG 1 -9.287 -5.386 -1.509 0.00 0.00 +0.122 HD ENDBRANCH 100 103 ENDBRANCH 96 100 ENDBRANCH 95 97 BRANCH 95 105 ATOM 105 CB LIG 1 -8.069 0.516 -2.985 0.00 0.00 +0.012 C ATOM 106 CG2 LIG 1 -9.229 1.481 -2.726 0.00 0.00 +0.009 C ATOM 107 CG1 LIG 1 -6.740 1.278 -2.991 0.00 0.00 +0.009 C ENDBRANCH 95 105 ENDBRANCH 1 95 BRANCH 7 108 ATOM 108 C LIG 1 -8.522 3.893 2.000 0.00 0.00 +0.067 C BRANCH 108 109 ATOM 109 C LIG 1 -9.790 4.263 1.254 0.00 0.00 -0.037 A ATOM 110 C LIG 1 -10.055 5.574 0.763 0.00 0.00 -0.015 A ATOM 111 C LIG 1 -11.255 5.796 0.038 0.00 0.00 -0.018 A ATOM 112 C LIG 1 -11.550 7.073 -0.468 0.00 0.00 +0.008 A ATOM 113 C LIG 1 -10.678 8.143 -0.275 0.00 0.00 +0.001 A ATOM 114 C LIG 1 -9.500 7.949 0.429 0.00 0.00 +0.001 A ATOM 115 C LIG 1 -12.151 4.740 -0.181 0.00 0.00 +0.008 A ATOM 116 C LIG 1 -11.884 3.464 0.303 0.00 0.00 +0.001 A ATOM 117 C LIG 1 -9.193 6.685 0.939 0.00 0.00 +0.009 A ATOM 118 C LIG 1 -10.714 3.227 1.015 0.00 0.00 +0.004 A ENDBRANCH 108 109 ENDBRANCH 7 108 TORSDOF 18