REMARK Name = BDB062367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 2 2.374 -1.888 1.994 0.00 0.00 +0.108 C ATOM 2 C UNK A 2 1.820 -3.236 1.416 0.00 0.00 +0.237 C ATOM 3 O UNK A 2 1.355 -4.106 2.154 0.00 0.00 -0.273 OA ATOM 4 N UNK A 2 1.918 -3.415 0.059 0.00 0.00 -0.302 N ATOM 5 H UNK A 2 2.642 -2.842 -0.371 0.00 0.00 +0.150 HD ATOM 6 C UNK A 2 1.722 -4.706 -0.599 0.00 0.00 +0.159 C ATOM 7 C UNK A 2 0.234 -5.111 -0.690 0.00 0.00 +0.234 C ATOM 8 O UNK A 2 -0.358 -5.150 -1.767 0.00 0.00 -0.274 OA ATOM 9 N UNK A 2 -0.365 -5.456 0.493 0.00 0.00 -0.302 N ATOM 10 H UNK A 2 0.070 -5.143 1.368 0.00 0.00 +0.150 HD ATOM 11 C UNK A 2 -1.671 -6.108 0.580 0.00 0.00 +0.163 C ATOM 12 C UNK A 2 -2.434 -5.574 1.812 0.00 0.00 +0.234 C ATOM 13 O UNK A 2 -1.894 -4.884 2.676 0.00 0.00 -0.274 OA ATOM 14 N UNK A 2 -3.744 -5.934 1.998 0.00 0.00 -0.302 N ATOM 15 H UNK A 2 -4.103 -5.489 2.841 0.00 0.00 +0.150 HD ATOM 16 C UNK A 2 -4.767 -6.090 0.945 0.00 0.00 +0.163 C ATOM 17 C UNK A 2 -5.618 -4.810 1.015 0.00 0.00 +0.234 C ATOM 18 O UNK A 2 -5.785 -4.210 2.084 0.00 0.00 -0.274 OA ATOM 19 N UNK A 2 -6.285 -4.332 -0.067 0.00 0.00 -0.303 N ATOM 20 H UNK A 2 -6.724 -3.446 0.162 0.00 0.00 +0.149 HD ATOM 21 C UNK A 2 -6.074 -4.558 -1.493 0.00 0.00 +0.156 C ATOM 22 C UNK A 2 -6.488 -5.937 -1.986 0.00 0.00 +0.038 C ATOM 23 C UNK A 2 -6.793 -3.440 -2.280 0.00 0.00 +0.234 C ATOM 24 O UNK A 2 -6.251 -2.892 -3.241 0.00 0.00 -0.274 OA ATOM 25 N UNK A 2 -8.063 -3.036 -1.958 0.00 0.00 -0.302 N ATOM 26 H UNK A 2 -8.315 -2.323 -2.639 0.00 0.00 +0.150 HD ATOM 27 C UNK A 2 -9.207 -3.904 -1.608 0.00 0.00 +0.159 C ATOM 28 C UNK A 2 -10.449 -3.482 -2.429 0.00 0.00 +0.234 C ATOM 29 O UNK A 2 -11.163 -4.338 -2.953 0.00 0.00 -0.274 OA ATOM 30 N UNK A 2 -10.828 -2.174 -2.538 0.00 0.00 -0.302 N ATOM 31 H UNK A 2 -11.740 -2.115 -2.978 0.00 0.00 +0.150 HD ATOM 32 C UNK A 2 -10.455 -0.983 -1.758 0.00 0.00 +0.159 C ATOM 33 C UNK A 2 -11.514 -0.717 -0.663 0.00 0.00 +0.234 C ATOM 34 O UNK A 2 -12.670 -1.126 -0.801 0.00 0.00 -0.274 OA ATOM 35 N UNK A 2 -11.251 -0.027 0.480 0.00 0.00 -0.300 N ATOM 36 H UNK A 2 -12.107 0.058 1.021 0.00 0.00 +0.150 HD ATOM 37 C UNK A 2 -10.079 0.734 1.012 0.00 0.00 +0.108 C ATOM 38 C UNK A 2 -10.427 1.099 2.474 0.00 0.00 +0.041 C ATOM 39 C UNK A 2 -8.765 -0.085 0.955 0.00 0.00 +0.035 C ATOM 40 C UNK A 2 -7.653 0.348 1.927 0.00 0.00 +0.007 C ATOM 41 C UNK A 2 -6.311 -0.337 1.628 0.00 0.00 +0.027 C ATOM 42 C UNK A 2 -5.624 0.248 0.424 0.00 0.00 -0.031 C ATOM 43 C UNK A 2 -4.696 1.221 0.429 0.00 0.00 -0.031 C ATOM 44 C UNK A 2 -4.169 1.953 1.630 0.00 0.00 +0.027 C ATOM 45 C UNK A 2 -2.662 1.796 1.847 0.00 0.00 +0.004 C ATOM 46 C UNK A 2 -2.179 0.343 1.877 0.00 0.00 +0.000 C ATOM 47 C UNK A 2 -0.787 0.234 2.503 0.00 0.00 +0.000 C ATOM 48 C UNK A 2 -0.074 -1.051 2.077 0.00 0.00 +0.003 C ATOM 49 C UNK A 2 1.236 -1.265 2.855 0.00 0.00 +0.035 C ATOM 50 C UNK A 2 3.549 -2.247 2.926 0.00 0.00 +0.041 C ENDROOT BRANCH 37 51 ATOM 51 C UNK A 2 -9.945 2.063 0.217 0.00 0.00 +0.237 C ATOM 52 N UNK A 2 -11.125 2.760 0.020 0.00 0.00 -0.302 N ATOM 53 H UNK A 2 -11.890 2.512 0.638 0.00 0.00 +0.150 HD ATOM 54 O UNK A 2 -8.870 2.480 -0.219 0.00 0.00 -0.273 OA BRANCH 52 55 ATOM 55 C UNK A 2 -11.065 4.164 -0.368 0.00 0.00 +0.159 C BRANCH 55 56 ATOM 56 C UNK A 2 -11.027 5.004 0.925 0.00 0.00 +0.234 C ATOM 57 N UNK A 2 -10.587 6.299 0.762 0.00 0.00 -0.302 N ATOM 58 H UNK A 2 -10.529 6.625 -0.200 0.00 0.00 +0.150 HD ATOM 59 O UNK A 2 -11.421 4.556 2.001 0.00 0.00 -0.274 OA BRANCH 57 60 ATOM 60 C UNK A 2 -10.994 7.338 1.720 0.00 0.00 +0.168 C BRANCH 60 61 ATOM 61 C UNK A 2 -12.134 8.090 0.998 0.00 0.00 +0.234 C ATOM 62 N UNK A 2 -12.916 8.909 1.768 0.00 0.00 -0.302 N ATOM 63 H UNK A 2 -12.598 9.207 2.699 0.00 0.00 +0.150 HD ATOM 64 O UNK A 2 -12.333 7.940 -0.211 0.00 0.00 -0.274 OA BRANCH 62 65 ATOM 65 C UNK A 2 -14.031 9.647 1.175 0.00 0.00 +0.163 C BRANCH 65 66 ATOM 66 C UNK A 2 -14.449 10.784 2.123 0.00 0.00 +0.231 C ATOM 67 O UNK A 2 -14.117 10.843 3.303 0.00 0.00 -0.274 OA ATOM 68 N UNK A 2 -15.250 11.750 1.584 0.00 0.00 -0.328 N ATOM 69 H UNK A 2 -15.510 11.768 0.605 0.00 0.00 +0.145 HD ATOM 70 H UNK A 2 -15.504 12.533 2.172 0.00 0.00 +0.145 HD ENDBRANCH 65 66 BRANCH 65 71 ATOM 71 C UNK A 2 -15.228 8.714 0.886 0.00 0.00 +0.067 C BRANCH 71 72 ATOM 72 C UNK A 2 -16.061 9.167 -0.292 0.00 0.00 -0.045 A ATOM 73 C UNK A 2 -15.556 9.063 -1.597 0.00 0.00 +0.004 A ATOM 74 C UNK A 2 -16.303 9.515 -2.684 0.00 0.00 +0.000 A ATOM 75 C UNK A 2 -17.566 10.068 -2.481 0.00 0.00 +0.000 A ATOM 76 C UNK A 2 -18.086 10.159 -1.190 0.00 0.00 +0.000 A ATOM 77 C UNK A 2 -17.339 9.707 -0.100 0.00 0.00 +0.004 A ENDBRANCH 71 72 ENDBRANCH 65 71 ENDBRANCH 62 65 ENDBRANCH 60 61 BRANCH 60 78 ATOM 78 C UNK A 2 -9.822 8.255 2.037 0.00 0.00 +0.127 C BRANCH 78 79 ATOM 79 C UNK A 2 -10.006 8.803 3.425 0.00 0.00 +0.213 C ATOM 80 O UNK A 2 -10.971 9.497 3.729 0.00 0.00 -0.276 OA ATOM 81 N UNK A 2 -9.060 8.457 4.341 0.00 0.00 -0.329 N ATOM 82 H UNK A 2 -9.150 8.835 5.276 0.00 0.00 +0.145 HD ATOM 83 H UNK A 2 -8.203 7.979 4.100 0.00 0.00 +0.145 HD ENDBRANCH 78 79 ENDBRANCH 60 78 ENDBRANCH 57 60 ENDBRANCH 55 56 BRANCH 55 84 ATOM 84 C UNK A 2 -12.239 4.572 -1.267 0.00 0.00 +0.043 C BRANCH 84 85 ATOM 85 C UNK A 2 -13.610 4.487 -0.594 0.00 0.00 +0.123 C BRANCH 85 86 ATOM 86 C UNK A 2 -14.684 5.071 -1.473 0.00 0.00 +0.305 C ATOM 87 O UNK A 2 -14.605 5.343 -2.658 0.00 0.00 -0.251 OA BRANCH 86 88 ATOM 88 O UNK A 2 -15.829 5.277 -0.793 0.00 0.00 -0.481 OA ATOM 89 H UNK A 2 -16.417 5.737 -1.431 0.00 0.00 +0.295 HD ENDBRANCH 86 88 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 55 84 ENDBRANCH 52 55 ENDBRANCH 37 51 BRANCH 1 91 ATOM 90 C UNK A 2 3.866 -0.968 0.161 0.00 0.00 +0.234 C ATOM 91 N UNK A 2 2.818 -0.824 1.052 0.00 0.00 -0.300 N ATOM 92 H UNK A 2 2.745 0.106 1.449 0.00 0.00 +0.150 HD ATOM 93 O UNK A 2 4.199 -2.068 -0.273 0.00 0.00 -0.274 OA BRANCH 90 94 ATOM 94 C UNK A 2 4.560 0.356 -0.246 0.00 0.00 +0.163 C BRANCH 94 96 ATOM 95 C UNK A 2 6.874 -0.434 -0.553 0.00 0.00 +0.236 C ATOM 96 N UNK A 2 5.707 0.072 -1.093 0.00 0.00 -0.302 N ATOM 97 H UNK A 2 5.505 -0.250 -2.045 0.00 0.00 +0.150 HD ATOM 98 O UNK A 2 7.067 -0.498 0.660 0.00 0.00 -0.274 OA BRANCH 95 99 ATOM 99 C UNK A 2 7.898 -0.895 -1.616 0.00 0.00 +0.184 C BRANCH 99 101 ATOM 100 C THR A 1 10.037 -0.395 -0.520 0.00 0.00 +0.237 C ATOM 101 N UNK A 2 9.147 -1.333 -0.999 0.00 0.00 -0.300 N ATOM 102 H UNK A 2 9.145 -2.224 -0.503 0.00 0.00 +0.150 HD ATOM 103 O THR A 1 9.870 0.815 -0.675 0.00 0.00 -0.274 OA BRANCH 100 104 ATOM 104 CA THR A 1 11.307 -0.973 0.154 0.00 0.00 +0.187 C BRANCH 104 106 ATOM 105 C UNK A 0 12.984 0.822 -0.027 0.00 0.00 +0.214 C ATOM 106 N THR A 1 12.048 0.148 0.736 0.00 0.00 -0.302 N ATOM 107 H THR A 1 11.488 0.742 1.337 0.00 0.00 +0.150 HD ATOM 108 O UNK A 0 13.495 0.353 -1.039 0.00 0.00 -0.276 OA BRANCH 105 109 ATOM 109 C UNK A 0 13.347 2.174 0.555 0.00 0.00 +0.096 C BRANCH 109 110 ATOM 110 C UNK A 0 13.951 3.110 -0.489 0.00 0.00 +0.009 C BRANCH 110 111 ATOM 111 C UNK A 0 14.283 4.469 0.131 0.00 0.00 +0.002 C BRANCH 111 112 ATOM 112 C UNK A 0 14.793 5.513 -0.870 0.00 0.00 +0.019 C BRANCH 112 113 ATOM 113 C UNK A 0 15.971 5.078 -1.740 0.00 0.00 +0.104 C BRANCH 113 115 ATOM 114 C UNK A 0 18.313 4.371 -1.597 0.00 0.00 +0.233 C ATOM 115 N UNK A 0 17.115 4.651 -0.962 0.00 0.00 -0.314 N ATOM 116 H UNK A 0 16.928 4.067 -0.146 0.00 0.00 +0.149 HD ATOM 117 O UNK A 0 18.533 4.635 -2.777 0.00 0.00 -0.274 OA BRANCH 114 118 ATOM 118 C UNK A 0 19.293 3.567 -0.713 0.00 0.00 +0.159 C BRANCH 118 121 ATOM 119 C UNK A 0 17.392 0.291 -0.359 0.00 0.00 +0.109 C ATOM 120 C UNK A 0 17.825 1.696 -0.045 0.00 0.00 +0.211 C ATOM 121 N UNK A 0 18.873 2.163 -0.808 0.00 0.00 -0.304 N ATOM 122 H UNK A 0 19.024 1.713 -1.705 0.00 0.00 +0.149 HD ATOM 123 O UNK A 0 17.272 2.378 0.814 0.00 0.00 -0.276 OA ENDBRANCH 118 121 BRANCH 118 124 ATOM 124 C UNK A 0 20.747 3.712 -1.180 0.00 0.00 +0.032 C BRANCH 124 125 ATOM 125 C UNK A 0 21.318 5.136 -1.062 0.00 0.00 +0.004 C BRANCH 125 126 ATOM 126 C UNK A 0 21.338 5.734 0.349 0.00 0.00 +0.019 C BRANCH 126 127 ATOM 127 C UNK A 0 22.235 4.997 1.341 0.00 0.00 +0.104 C BRANCH 127 128 ATOM 128 N UNK A 0 23.643 5.183 1.048 0.00 0.00 -0.311 N ATOM 129 H UNK A 0 23.917 5.375 0.095 0.00 0.00 +0.149 HD ATOM 130 C UNK A 0 24.603 4.691 1.911 0.00 0.00 +0.244 C ATOM 131 O UNK A 0 24.341 4.113 2.961 0.00 0.00 -0.270 OA BRANCH 130 132 ATOM 132 C UNK A 0 26.017 4.859 1.483 0.00 0.00 +0.038 A ATOM 133 C UNK A 0 26.425 5.949 0.705 0.00 0.00 +0.027 A ATOM 134 C UNK A 0 27.766 6.069 0.336 0.00 0.00 +0.014 A ATOM 135 I UNK A 0 28.378 7.689 -0.818 0.00 0.00 -0.044 I ATOM 136 C UNK A 0 28.701 5.112 0.737 0.00 0.00 +0.014 A ATOM 137 C UNK A 0 28.297 4.034 1.524 0.00 0.00 +0.002 A ATOM 138 C UNK A 0 26.958 3.909 1.901 0.00 0.00 +0.013 A ENDBRANCH 130 132 ENDBRANCH 127 128 ENDBRANCH 126 127 ENDBRANCH 125 126 ENDBRANCH 124 125 ENDBRANCH 118 124 ENDBRANCH 114 118 ENDBRANCH 113 115 ENDBRANCH 112 113 ENDBRANCH 111 112 ENDBRANCH 110 111 ENDBRANCH 109 110 ENDBRANCH 105 109 ENDBRANCH 104 106 BRANCH 104 139 ATOM 139 CB THR A 1 11.029 -2.070 1.200 0.00 0.00 +0.141 C ATOM 140 CG2 THR A 1 10.085 -1.657 2.322 0.00 0.00 +0.040 C BRANCH 139 141 ATOM 141 OG1 THR A 1 10.491 -3.242 0.571 0.00 0.00 -0.390 OA ATOM 142 HG1 THR A 1 11.244 -3.720 0.171 0.00 0.00 +0.210 HD ENDBRANCH 139 141 ENDBRANCH 104 139 ENDBRANCH 100 104 ENDBRANCH 99 101 BRANCH 99 143 ATOM 143 C UNK A 2 7.281 -2.018 -2.465 0.00 0.00 +0.187 C BRANCH 143 144 ATOM 144 O UNK A 2 6.265 -1.499 -3.328 0.00 0.00 -0.393 OA ATOM 145 H UNK A 2 5.870 -2.259 -3.793 0.00 0.00 +0.209 HD ENDBRANCH 143 144 ENDBRANCH 99 143 ENDBRANCH 95 99 ENDBRANCH 94 96 BRANCH 94 146 ATOM 146 C UNK A 2 3.598 1.365 -0.894 0.00 0.00 +0.067 C BRANCH 146 147 ATOM 147 C UNK A 2 3.045 0.951 -2.240 0.00 0.00 -0.045 A ATOM 148 C UNK A 2 3.665 1.388 -3.420 0.00 0.00 +0.004 A ATOM 149 C UNK A 2 3.160 1.015 -4.666 0.00 0.00 +0.000 A ATOM 150 C UNK A 2 2.034 0.197 -4.744 0.00 0.00 +0.000 A ATOM 151 C UNK A 2 1.413 -0.245 -3.580 0.00 0.00 +0.000 A ATOM 152 C UNK A 2 1.913 0.129 -2.330 0.00 0.00 +0.004 A ENDBRANCH 146 147 ENDBRANCH 94 146 ENDBRANCH 90 94 ENDBRANCH 1 91 BRANCH 32 153 ATOM 153 C UNK A 2 -10.199 0.212 -2.693 0.00 0.00 +0.034 C BRANCH 153 154 ATOM 154 C UNK A 2 -11.209 0.471 -3.836 0.00 0.00 -0.015 C ATOM 155 C UNK A 2 -12.623 0.784 -3.354 0.00 0.00 +0.007 C ATOM 156 C UNK A 2 -10.708 1.632 -4.705 0.00 0.00 +0.007 C ENDBRANCH 153 154 ENDBRANCH 32 153 BRANCH 27 157 ATOM 157 C UNK A 2 -9.546 -3.905 -0.110 0.00 0.00 +0.034 C BRANCH 157 158 ATOM 158 C UNK A 2 -10.664 -4.878 0.319 0.00 0.00 -0.015 C ATOM 159 C UNK A 2 -10.338 -6.334 -0.018 0.00 0.00 +0.007 C ATOM 160 C UNK A 2 -10.905 -4.742 1.827 0.00 0.00 +0.007 C ENDBRANCH 157 158 ENDBRANCH 27 157 BRANCH 6 161 ATOM 161 C UNK A 2 2.611 -5.808 0.008 0.00 0.00 +0.043 C BRANCH 161 162 ATOM 162 C UNK A 2 2.677 -7.072 -0.851 0.00 0.00 +0.123 C BRANCH 162 163 ATOM 163 C UNK A 2 3.647 -8.065 -0.274 0.00 0.00 +0.305 C ATOM 164 O UNK A 2 4.404 -7.897 0.669 0.00 0.00 -0.251 OA BRANCH 163 165 ATOM 165 O UNK A 2 3.633 -9.241 -0.930 0.00 0.00 -0.481 OA ATOM 166 H UNK A 2 4.304 -9.775 -0.452 0.00 0.00 +0.295 HD ENDBRANCH 163 165 ENDBRANCH 162 163 ENDBRANCH 161 162 ENDBRANCH 6 161 BRANCH 16 167 ATOM 167 C UNK A 2 -5.705 -7.278 1.222 0.00 0.00 +0.069 C BRANCH 167 168 ATOM 168 C UNK A 2 -5.086 -8.618 0.957 0.00 0.00 -0.020 A ATOM 169 C UNK A 2 -4.651 -9.574 1.935 0.00 0.00 +0.003 A ATOM 170 C UNK A 2 -4.128 -10.671 1.246 0.00 0.00 +0.047 A ATOM 171 C UNK A 2 -3.602 -11.796 1.892 0.00 0.00 +0.026 A ATOM 172 C UNK A 2 -3.616 -11.804 3.289 0.00 0.00 +0.002 A ATOM 173 C UNK A 2 -4.131 -10.728 4.007 0.00 0.00 +0.001 A ATOM 174 N UNK A 2 -4.227 -10.392 -0.095 0.00 0.00 -0.360 N ATOM 175 H UNK A 2 -3.887 -10.992 -0.835 0.00 0.00 +0.165 HD ATOM 176 C UNK A 2 -4.647 -9.608 3.344 0.00 0.00 +0.010 A ATOM 177 C UNK A 2 -4.825 -9.171 -0.282 0.00 0.00 +0.087 A ENDBRANCH 167 168 ENDBRANCH 16 167 BRANCH 11 178 ATOM 178 C UNK A 2 -1.485 -7.630 0.744 0.00 0.00 +0.067 C BRANCH 178 179 ATOM 179 C UNK A 2 -1.136 -8.457 -0.477 0.00 0.00 -0.045 A ATOM 180 C UNK A 2 -1.511 -8.108 -1.781 0.00 0.00 +0.007 A ATOM 181 C UNK A 2 -1.192 -8.932 -2.863 0.00 0.00 +0.045 A ATOM 182 C UNK A 2 -0.509 -10.119 -2.645 0.00 0.00 +0.117 A ATOM 183 C UNK A 2 -0.151 -10.506 -1.361 0.00 0.00 +0.045 A ATOM 184 C UNK A 2 -0.476 -9.681 -0.283 0.00 0.00 +0.007 A BRANCH 182 185 ATOM 185 O UNK A 2 -0.205 -10.893 -3.727 0.00 0.00 -0.507 OA ATOM 186 H UNK A 2 0.399 -11.598 -3.434 0.00 0.00 +0.292 HD ENDBRANCH 182 185 ENDBRANCH 178 179 ENDBRANCH 11 178 TORSDOF 55