REMARK Name = BDB063665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 2 -0.510 -0.915 0.219 0.00 0.00 +0.108 C ATOM 2 C UNK A 2 -0.858 -2.348 -0.308 0.00 0.00 +0.237 C ATOM 3 O UNK A 2 -1.934 -2.911 -0.115 0.00 0.00 -0.273 OA ATOM 4 N UNK A 2 0.119 -2.936 -1.087 0.00 0.00 -0.302 N ATOM 5 H UNK A 2 0.984 -2.404 -1.188 0.00 0.00 +0.150 HD ATOM 6 C UNK A 2 0.208 -4.394 -1.119 0.00 0.00 +0.168 C ATOM 7 C UNK A 2 0.586 -4.780 0.333 0.00 0.00 +0.234 C ATOM 8 O UNK A 2 1.422 -4.122 0.968 0.00 0.00 -0.274 OA ATOM 9 N UNK A 2 0.019 -5.852 0.950 0.00 0.00 -0.302 N ATOM 10 H UNK A 2 0.245 -5.876 1.938 0.00 0.00 +0.150 HD ATOM 11 C UNK A 2 -1.193 -6.598 0.586 0.00 0.00 +0.159 C ATOM 12 C UNK A 2 -2.401 -6.002 1.356 0.00 0.00 +0.234 C ATOM 13 O UNK A 2 -2.303 -5.512 2.484 0.00 0.00 -0.274 OA ATOM 14 N UNK A 2 -3.656 -6.192 0.827 0.00 0.00 -0.302 N ATOM 15 H UNK A 2 -4.361 -6.016 1.534 0.00 0.00 +0.150 HD ATOM 16 C UNK A 2 -4.035 -5.569 -0.457 0.00 0.00 +0.163 C ATOM 17 C UNK A 2 -5.037 -4.408 -0.179 0.00 0.00 +0.234 C ATOM 18 O UNK A 2 -5.711 -3.900 -1.072 0.00 0.00 -0.274 OA ATOM 19 N UNK A 2 -5.162 -4.035 1.143 0.00 0.00 -0.302 N ATOM 20 H UNK A 2 -4.293 -3.964 1.664 0.00 0.00 +0.150 HD ATOM 21 C UNK A 2 -6.308 -3.255 1.618 0.00 0.00 +0.159 C ATOM 22 C UNK A 2 -6.087 -1.744 1.427 0.00 0.00 +0.234 C ATOM 23 O UNK A 2 -5.093 -1.190 1.920 0.00 0.00 -0.274 OA ATOM 24 N UNK A 2 -6.951 -0.952 0.732 0.00 0.00 -0.302 N ATOM 25 H UNK A 2 -6.673 0.019 0.860 0.00 0.00 +0.150 HD ATOM 26 C UNK A 2 -8.320 -1.095 0.182 0.00 0.00 +0.159 C ATOM 27 C UNK A 2 -9.335 -0.809 1.308 0.00 0.00 +0.234 C ATOM 28 O UNK A 2 -9.481 -1.571 2.263 0.00 0.00 -0.274 OA ATOM 29 N UNK A 2 -10.087 0.329 1.293 0.00 0.00 -0.302 N ATOM 30 H UNK A 2 -10.561 0.461 2.180 0.00 0.00 +0.150 HD ATOM 31 C UNK A 2 -10.000 1.473 0.389 0.00 0.00 +0.159 C ATOM 32 C UNK A 2 -8.677 2.236 0.663 0.00 0.00 +0.234 C ATOM 33 O UNK A 2 -7.888 1.897 1.541 0.00 0.00 -0.274 OA ATOM 34 N UNK A 2 -8.443 3.288 -0.198 0.00 0.00 -0.300 N ATOM 35 H UNK A 2 -8.993 3.319 -1.048 0.00 0.00 +0.150 HD ATOM 36 C UNK A 2 -7.168 4.061 -0.240 0.00 0.00 +0.108 C ATOM 37 C UNK A 2 -6.055 3.159 -0.782 0.00 0.00 +0.041 C ATOM 38 C UNK A 2 -6.859 4.674 1.154 0.00 0.00 +0.035 C ATOM 39 C UNK A 2 -5.772 5.756 1.254 0.00 0.00 +0.007 C ATOM 40 C UNK A 2 -4.347 5.200 1.231 0.00 0.00 +0.027 C ATOM 41 C UNK A 2 -3.335 6.195 1.726 0.00 0.00 -0.031 C ATOM 42 C UNK A 2 -2.169 6.516 1.136 0.00 0.00 -0.031 C ATOM 43 C UNK A 2 -1.625 5.974 -0.156 0.00 0.00 +0.027 C ATOM 44 C UNK A 2 -1.236 4.492 -0.069 0.00 0.00 +0.004 C ATOM 45 C UNK A 2 -0.581 3.996 -1.364 0.00 0.00 +0.000 C ATOM 46 C UNK A 2 -0.879 2.524 -1.665 0.00 0.00 +0.000 C ATOM 47 C UNK A 2 -0.480 1.570 -0.534 0.00 0.00 +0.003 C ATOM 48 C UNK A 2 -0.778 0.113 -0.912 0.00 0.00 +0.035 C ATOM 49 C UNK A 2 -1.446 -0.643 1.412 0.00 0.00 +0.041 C ENDROOT BRANCH 1 51 ATOM 50 C UNK A 2 2.039 -0.756 -0.001 0.00 0.00 +0.234 C ATOM 51 N UNK A 2 0.886 -0.863 0.748 0.00 0.00 -0.300 N ATOM 52 H UNK A 2 1.007 -1.288 1.665 0.00 0.00 +0.150 HD ATOM 53 O UNK A 2 2.031 -0.819 -1.232 0.00 0.00 -0.274 OA BRANCH 50 54 ATOM 54 C UNK A 2 3.354 -0.574 0.788 0.00 0.00 +0.163 C BRANCH 54 56 ATOM 55 C UNK A 2 5.662 -0.999 -0.103 0.00 0.00 +0.236 C ATOM 56 N UNK A 2 4.421 -0.409 -0.207 0.00 0.00 -0.302 N ATOM 57 H UNK A 2 4.186 0.142 -1.029 0.00 0.00 +0.150 HD ATOM 58 O UNK A 2 5.952 -1.815 0.773 0.00 0.00 -0.274 OA BRANCH 55 59 ATOM 59 C UNK A 2 6.636 -0.644 -1.238 0.00 0.00 +0.187 C BRANCH 59 61 ATOM 60 C UNK A 2 8.948 0.229 -0.946 0.00 0.00 +0.234 C ATOM 61 N UNK A 2 8.006 -0.743 -0.735 0.00 0.00 -0.300 N ATOM 62 H UNK A 2 8.257 -1.624 -0.303 0.00 0.00 +0.150 HD ATOM 63 O UNK A 2 8.705 1.265 -1.571 0.00 0.00 -0.274 OA BRANCH 60 64 ATOM 64 C UNK A 2 10.338 -0.053 -0.333 0.00 0.00 +0.159 C BRANCH 64 66 ATOM 65 C UNK A 2 12.555 0.427 -1.376 0.00 0.00 +0.234 C ATOM 66 N UNK A 2 11.280 0.807 -1.051 0.00 0.00 -0.302 N ATOM 67 H UNK A 2 10.939 1.733 -1.292 0.00 0.00 +0.150 HD ATOM 68 O UNK A 2 13.034 -0.659 -1.050 0.00 0.00 -0.274 OA BRANCH 65 69 ATOM 69 C UNK A 2 13.338 1.434 -2.250 0.00 0.00 +0.159 C BRANCH 69 71 ATOM 70 C UNK A 2 15.639 2.095 -1.587 0.00 0.00 +0.236 C ATOM 71 N UNK A 2 14.762 1.143 -2.056 0.00 0.00 -0.302 N ATOM 72 H UNK A 2 14.967 0.156 -1.926 0.00 0.00 +0.150 HD ATOM 73 O UNK A 2 15.313 3.278 -1.461 0.00 0.00 -0.274 OA BRANCH 70 74 ATOM 74 C UNK A 2 17.110 1.653 -1.397 0.00 0.00 +0.184 C BRANCH 74 76 ATOM 75 C GLN A 1 17.695 2.700 0.773 0.00 0.00 +0.234 C ATOM 76 N UNK A 2 17.834 2.657 -0.601 0.00 0.00 -0.301 N ATOM 77 H UNK A 2 17.930 3.569 -1.041 0.00 0.00 +0.150 HD ATOM 78 O GLN A 1 17.042 1.866 1.402 0.00 0.00 -0.274 OA BRANCH 75 79 ATOM 79 CA GLN A 1 18.480 3.829 1.476 0.00 0.00 +0.159 C BRANCH 79 82 ATOM 80 C UNK A 0 17.932 4.623 5.145 0.00 0.00 +0.109 C ATOM 81 C UNK A 0 18.253 4.907 3.704 0.00 0.00 +0.211 C ATOM 82 N GLN A 1 18.136 3.806 2.889 0.00 0.00 -0.304 N ATOM 83 H GLN A 1 17.988 2.897 3.321 0.00 0.00 +0.149 HD ATOM 84 O UNK A 0 18.597 6.015 3.304 0.00 0.00 -0.276 OA ENDBRANCH 79 82 BRANCH 79 85 ATOM 85 CB GLN A 1 20.005 3.737 1.259 0.00 0.00 +0.041 C BRANCH 85 86 ATOM 86 CG GLN A 1 20.626 2.336 1.315 0.00 0.00 +0.098 C BRANCH 86 87 ATOM 87 CD GLN A 1 20.209 1.523 2.517 0.00 0.00 +0.211 C ATOM 88 OE1 GLN A 1 20.382 1.903 3.674 0.00 0.00 -0.276 OA ATOM 89 NE2 GLN A 1 19.604 0.340 2.225 0.00 0.00 -0.329 N ATOM 90 HE21 GLN A 1 19.146 0.195 1.327 0.00 0.00 +0.145 HD ATOM 91 HE22 GLN A 1 19.194 -0.160 3.002 0.00 0.00 +0.145 HD ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 79 85 ENDBRANCH 75 79 ENDBRANCH 74 76 BRANCH 74 92 ATOM 92 C UNK A 2 17.299 0.209 -0.899 0.00 0.00 +0.187 C BRANCH 92 93 ATOM 93 O UNK A 2 18.652 -0.060 -0.503 0.00 0.00 -0.393 OA ATOM 94 H UNK A 2 19.235 0.389 -1.139 0.00 0.00 +0.209 HD ENDBRANCH 92 93 ENDBRANCH 74 92 ENDBRANCH 70 74 ENDBRANCH 69 71 BRANCH 69 95 ATOM 95 C UNK A 2 12.985 1.266 -3.734 0.00 0.00 +0.041 C BRANCH 95 96 ATOM 96 C UNK A 2 11.659 1.922 -4.120 0.00 0.00 +0.098 C BRANCH 96 97 ATOM 97 C UNK A 2 11.333 1.724 -5.585 0.00 0.00 +0.211 C ATOM 98 O UNK A 2 11.995 1.054 -6.364 0.00 0.00 -0.276 OA ATOM 99 N UNK A 2 10.193 2.358 -5.988 0.00 0.00 -0.329 N ATOM 100 H UNK A 2 9.876 2.164 -6.930 0.00 0.00 +0.145 HD ATOM 101 H UNK A 2 9.513 2.700 -5.324 0.00 0.00 +0.145 HD ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 69 95 ENDBRANCH 65 69 ENDBRANCH 64 66 BRANCH 64 102 ATOM 102 C UNK A 2 10.388 0.246 1.167 0.00 0.00 +0.041 C BRANCH 102 103 ATOM 103 C UNK A 2 9.666 -0.801 2.017 0.00 0.00 +0.098 C BRANCH 103 104 ATOM 104 C UNK A 2 9.854 -0.556 3.498 0.00 0.00 +0.211 C ATOM 105 O UNK A 2 10.255 0.489 3.989 0.00 0.00 -0.276 OA ATOM 106 N UNK A 2 9.484 -1.605 4.293 0.00 0.00 -0.329 N ATOM 107 H UNK A 2 9.122 -2.477 3.929 0.00 0.00 +0.145 HD ATOM 108 H UNK A 2 9.582 -1.495 5.292 0.00 0.00 +0.145 HD ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 64 102 ENDBRANCH 60 64 ENDBRANCH 59 61 BRANCH 59 109 ATOM 109 C UNK A 2 6.392 -1.620 -2.412 0.00 0.00 +0.141 C ATOM 110 C UNK A 2 7.121 -1.178 -3.674 0.00 0.00 +0.040 C BRANCH 109 111 ATOM 111 O UNK A 2 6.843 -2.945 -2.089 0.00 0.00 -0.390 OA ATOM 112 H UNK A 2 6.407 -3.218 -1.259 0.00 0.00 +0.210 HD ENDBRANCH 109 111 ENDBRANCH 59 109 ENDBRANCH 55 59 ENDBRANCH 54 56 BRANCH 54 113 ATOM 113 C UNK A 2 3.244 0.666 1.696 0.00 0.00 +0.067 C BRANCH 113 114 ATOM 114 C UNK A 2 4.545 1.106 2.328 0.00 0.00 -0.045 A ATOM 115 C UNK A 2 5.174 2.289 1.905 0.00 0.00 +0.004 A ATOM 116 C UNK A 2 6.394 2.677 2.460 0.00 0.00 +0.000 A ATOM 117 C UNK A 2 6.998 1.891 3.435 0.00 0.00 +0.000 A ATOM 118 C UNK A 2 6.377 0.719 3.869 0.00 0.00 +0.000 A ATOM 119 C UNK A 2 5.157 0.328 3.317 0.00 0.00 +0.004 A ENDBRANCH 113 114 ENDBRANCH 54 113 ENDBRANCH 50 54 ENDBRANCH 1 51 BRANCH 36 120 ATOM 120 C UNK A 2 -7.462 5.208 -1.251 0.00 0.00 +0.237 C ATOM 121 N UNK A 2 -8.672 5.844 -1.036 0.00 0.00 -0.302 N ATOM 122 H UNK A 2 -9.161 5.651 -0.166 0.00 0.00 +0.150 HD ATOM 123 O UNK A 2 -6.676 5.575 -2.118 0.00 0.00 -0.273 OA BRANCH 121 124 ATOM 124 C UNK A 2 -9.068 7.049 -1.760 0.00 0.00 +0.159 C BRANCH 124 125 ATOM 125 C UNK A 2 -9.741 8.002 -0.756 0.00 0.00 +0.234 C ATOM 126 N UNK A 2 -9.876 9.301 -1.180 0.00 0.00 -0.302 N ATOM 127 H UNK A 2 -9.562 9.594 -2.102 0.00 0.00 +0.150 HD ATOM 128 O UNK A 2 -10.149 7.621 0.344 0.00 0.00 -0.274 OA BRANCH 126 129 ATOM 129 C UNK A 2 -10.543 10.308 -0.358 0.00 0.00 +0.167 C BRANCH 129 130 ATOM 130 C UNK A 2 -10.733 11.570 -1.208 0.00 0.00 +0.231 C ATOM 131 O UNK A 2 -10.244 11.699 -2.332 0.00 0.00 -0.274 OA ATOM 132 N UNK A 2 -11.484 12.562 -0.647 0.00 0.00 -0.328 N ATOM 133 H UNK A 2 -11.813 12.531 0.318 0.00 0.00 +0.145 HD ATOM 134 H UNK A 2 -11.584 13.431 -1.148 0.00 0.00 +0.145 HD ENDBRANCH 129 130 BRANCH 129 135 ATOM 135 C UNK A 2 -9.730 10.647 0.890 0.00 0.00 +0.127 C BRANCH 135 136 ATOM 136 C UNK A 2 -10.683 10.715 2.050 0.00 0.00 +0.213 C ATOM 137 O UNK A 2 -11.294 11.739 2.339 0.00 0.00 -0.276 OA ATOM 138 N UNK A 2 -10.863 9.542 2.720 0.00 0.00 -0.329 N ATOM 139 H UNK A 2 -11.580 9.540 3.441 0.00 0.00 +0.145 HD ATOM 140 H UNK A 2 -10.631 8.659 2.271 0.00 0.00 +0.145 HD ENDBRANCH 135 136 ENDBRANCH 129 135 ENDBRANCH 126 129 ENDBRANCH 124 125 BRANCH 124 141 ATOM 141 C UNK A 2 -9.989 6.717 -2.937 0.00 0.00 +0.041 C BRANCH 141 142 ATOM 142 C UNK A 2 -11.322 6.085 -2.519 0.00 0.00 +0.098 C BRANCH 142 143 ATOM 143 C UNK A 2 -12.175 5.731 -3.718 0.00 0.00 +0.211 C ATOM 144 O UNK A 2 -11.802 5.816 -4.880 0.00 0.00 -0.276 OA ATOM 145 N UNK A 2 -13.422 5.278 -3.406 0.00 0.00 -0.329 N ATOM 146 H UNK A 2 -14.052 5.151 -4.189 0.00 0.00 +0.145 HD ATOM 147 H UNK A 2 -13.841 5.451 -2.504 0.00 0.00 +0.145 HD ENDBRANCH 142 143 ENDBRANCH 141 142 ENDBRANCH 124 141 ENDBRANCH 121 124 ENDBRANCH 36 120 BRANCH 6 148 ATOM 148 C UNK A 2 1.323 -4.822 -2.067 0.00 0.00 +0.127 C BRANCH 148 149 ATOM 149 C UNK A 2 1.169 -6.247 -2.528 0.00 0.00 +0.213 C ATOM 150 O UNK A 2 0.122 -6.879 -2.494 0.00 0.00 -0.276 OA ATOM 151 N UNK A 2 2.304 -6.801 -3.037 0.00 0.00 -0.329 N ATOM 152 H UNK A 2 3.165 -6.281 -3.160 0.00 0.00 +0.145 HD ATOM 153 H UNK A 2 2.261 -7.749 -3.388 0.00 0.00 +0.145 HD ENDBRANCH 148 149 ENDBRANCH 6 148 BRANCH 11 154 ATOM 154 C UNK A 2 -1.082 -8.071 1.036 0.00 0.00 +0.034 C BRANCH 154 155 ATOM 155 C UNK A 2 -0.071 -8.953 0.278 0.00 0.00 -0.015 C ATOM 156 C UNK A 2 1.385 -8.559 0.523 0.00 0.00 +0.007 C ATOM 157 C UNK A 2 -0.266 -10.414 0.698 0.00 0.00 +0.007 C ENDBRANCH 154 155 ENDBRANCH 11 154 BRANCH 31 158 ATOM 158 C UNK A 2 -11.220 2.403 0.555 0.00 0.00 +0.034 C BRANCH 158 159 ATOM 159 C UNK A 2 -12.452 1.979 -0.272 0.00 0.00 -0.015 C ATOM 160 C UNK A 2 -13.527 3.063 -0.173 0.00 0.00 +0.007 C ATOM 161 C UNK A 2 -13.040 0.639 0.169 0.00 0.00 +0.007 C ENDBRANCH 158 159 ENDBRANCH 31 158 BRANCH 26 162 ATOM 162 C UNK A 2 -8.661 -2.407 -0.538 0.00 0.00 +0.034 C BRANCH 162 163 ATOM 163 C UNK A 2 -9.886 -2.335 -1.477 0.00 0.00 -0.015 C ATOM 164 C UNK A 2 -10.282 -3.753 -1.896 0.00 0.00 +0.007 C ATOM 165 C UNK A 2 -9.617 -1.495 -2.731 0.00 0.00 +0.007 C ENDBRANCH 162 163 ENDBRANCH 26 162 BRANCH 16 166 ATOM 166 C UNK A 2 -4.780 -6.524 -1.416 0.00 0.00 +0.069 C BRANCH 166 167 ATOM 167 C UNK A 2 -4.255 -7.920 -1.499 0.00 0.00 -0.020 A ATOM 168 C UNK A 2 -4.927 -9.103 -1.033 0.00 0.00 +0.003 A ATOM 169 C UNK A 2 -4.115 -10.194 -1.350 0.00 0.00 +0.047 A ATOM 170 C UNK A 2 -4.472 -11.514 -1.054 0.00 0.00 +0.026 A ATOM 171 C UNK A 2 -5.704 -11.727 -0.424 0.00 0.00 +0.002 A ATOM 172 C UNK A 2 -6.535 -10.661 -0.093 0.00 0.00 +0.001 A ATOM 173 N UNK A 2 -2.987 -9.694 -1.955 0.00 0.00 -0.360 N ATOM 174 H UNK A 2 -2.230 -10.256 -2.319 0.00 0.00 +0.165 HD ATOM 175 C UNK A 2 -6.160 -9.347 -0.392 0.00 0.00 +0.010 A ATOM 176 C UNK A 2 -3.070 -8.334 -2.058 0.00 0.00 +0.087 A ENDBRANCH 166 167 ENDBRANCH 16 166 BRANCH 21 177 ATOM 177 C UNK A 2 -6.539 -3.576 3.111 0.00 0.00 +0.033 C BRANCH 177 178 ATOM 178 C UNK A 2 -7.886 -4.249 3.409 0.00 0.00 +0.023 C BRANCH 178 179 ATOM 179 C UNK A 2 -8.100 -5.594 2.719 0.00 0.00 +0.115 C BRANCH 179 180 ATOM 180 N UNK A 2 -9.477 -6.016 2.945 0.00 0.00 -0.356 N ATOM 181 H UNK A 2 -9.821 -5.797 3.873 0.00 0.00 +0.162 HD BRANCH 180 182 ATOM 182 C UNK A 2 -10.078 -7.068 2.352 0.00 0.00 +0.188 C ATOM 183 N UNK A 2 -11.109 -7.666 2.834 0.00 0.00 -0.269 NA ATOM 184 H UNK A 2 -11.376 -7.219 3.712 0.00 0.00 +0.190 HD BRANCH 182 185 ATOM 185 N UNK A 2 -9.573 -7.482 1.175 0.00 0.00 -0.370 N ATOM 186 H UNK A 2 -9.450 -6.716 0.526 0.00 0.00 +0.159 HD ATOM 187 H UNK A 2 -10.204 -8.173 0.777 0.00 0.00 +0.159 HD ENDBRANCH 182 185 ENDBRANCH 180 182 ENDBRANCH 179 180 ENDBRANCH 178 179 ENDBRANCH 177 178 ENDBRANCH 21 177 TORSDOF 54