REMARK Name = BDB062366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 2 1.174 -0.380 -1.642 0.00 0.00 +0.108 C ATOM 2 C UNK A 2 0.116 -1.413 -2.183 0.00 0.00 +0.237 C ATOM 3 O UNK A 2 -0.900 -1.040 -2.778 0.00 0.00 -0.273 OA ATOM 4 N UNK A 2 0.184 -2.753 -1.946 0.00 0.00 -0.302 N ATOM 5 H UNK A 2 -0.647 -3.196 -2.336 0.00 0.00 +0.150 HD ATOM 6 C UNK A 2 0.947 -3.522 -0.951 0.00 0.00 +0.159 C ATOM 7 C UNK A 2 1.195 -4.984 -1.408 0.00 0.00 +0.234 C ATOM 8 O UNK A 2 2.206 -5.585 -1.053 0.00 0.00 -0.274 OA ATOM 9 N UNK A 2 0.125 -5.591 -2.033 0.00 0.00 -0.302 N ATOM 10 H UNK A 2 -0.693 -5.017 -2.196 0.00 0.00 +0.150 HD ATOM 11 C UNK A 2 -0.192 -7.022 -1.941 0.00 0.00 +0.163 C ATOM 12 C UNK A 2 -0.831 -7.266 -0.551 0.00 0.00 +0.234 C ATOM 13 O UNK A 2 -0.222 -7.815 0.369 0.00 0.00 -0.274 OA ATOM 14 N UNK A 2 -2.089 -6.795 -0.262 0.00 0.00 -0.302 N ATOM 15 H UNK A 2 -2.361 -7.042 0.682 0.00 0.00 +0.150 HD ATOM 16 C UNK A 2 -3.152 -6.347 -1.175 0.00 0.00 +0.163 C ATOM 17 C UNK A 2 -3.015 -4.834 -1.449 0.00 0.00 +0.234 C ATOM 18 O UNK A 2 -2.252 -4.458 -2.353 0.00 0.00 -0.274 OA ATOM 19 N UNK A 2 -3.551 -3.849 -0.698 0.00 0.00 -0.303 N ATOM 20 H UNK A 2 -3.301 -2.921 -1.050 0.00 0.00 +0.149 HD ATOM 21 C UNK A 2 -4.361 -3.808 0.526 0.00 0.00 +0.156 C ATOM 22 C UNK A 2 -3.474 -3.865 1.759 0.00 0.00 +0.038 C ATOM 23 C UNK A 2 -5.108 -2.467 0.472 0.00 0.00 +0.234 C ATOM 24 O UNK A 2 -4.531 -1.447 0.069 0.00 0.00 -0.274 OA ATOM 25 N UNK A 2 -6.402 -2.335 0.866 0.00 0.00 -0.302 N ATOM 26 H UNK A 2 -6.707 -1.366 0.804 0.00 0.00 +0.150 HD ATOM 27 C UNK A 2 -7.378 -3.282 1.421 0.00 0.00 +0.159 C ATOM 28 C UNK A 2 -6.947 -3.650 2.857 0.00 0.00 +0.234 C ATOM 29 O UNK A 2 -6.479 -4.756 3.130 0.00 0.00 -0.274 OA ATOM 30 N UNK A 2 -7.049 -2.721 3.857 0.00 0.00 -0.302 N ATOM 31 H UNK A 2 -6.575 -3.018 4.704 0.00 0.00 +0.150 HD ATOM 32 C UNK A 2 -7.333 -1.280 3.752 0.00 0.00 +0.159 C ATOM 33 C UNK A 2 -5.966 -0.604 3.514 0.00 0.00 +0.234 C ATOM 34 O UNK A 2 -4.976 -0.831 4.207 0.00 0.00 -0.274 OA ATOM 35 N UNK A 2 -5.828 0.122 2.351 0.00 0.00 -0.300 N ATOM 36 H UNK A 2 -4.866 -0.052 2.062 0.00 0.00 +0.150 HD ATOM 37 C UNK A 2 -6.010 1.613 2.306 0.00 0.00 +0.108 C ATOM 38 C UNK A 2 -5.177 2.256 3.429 0.00 0.00 +0.041 C ATOM 39 C UNK A 2 -5.543 2.041 0.878 0.00 0.00 +0.035 C ATOM 40 C UNK A 2 -5.100 3.494 0.660 0.00 0.00 +0.007 C ATOM 41 C UNK A 2 -4.464 3.655 -0.728 0.00 0.00 +0.027 C ATOM 42 C UNK A 2 -3.789 4.988 -0.898 0.00 0.00 -0.031 C ATOM 43 C UNK A 2 -2.502 5.256 -0.611 0.00 0.00 -0.031 C ATOM 44 C UNK A 2 -1.533 4.305 0.036 0.00 0.00 +0.027 C ATOM 45 C UNK A 2 -0.713 3.491 -0.966 0.00 0.00 +0.004 C ATOM 46 C UNK A 2 0.458 4.264 -1.573 0.00 0.00 +0.000 C ATOM 47 C UNK A 2 1.268 3.469 -2.614 0.00 0.00 +0.000 C ATOM 48 C UNK A 2 1.844 2.141 -2.094 0.00 0.00 +0.003 C ATOM 49 C UNK A 2 0.937 0.946 -2.429 0.00 0.00 +0.035 C ATOM 50 C UNK A 2 0.876 -0.180 -0.145 0.00 0.00 +0.041 C ENDROOT BRANCH 37 51 ATOM 51 C UNK A 2 -7.523 1.979 2.465 0.00 0.00 +0.237 C ATOM 52 N UNK A 2 -7.798 3.310 2.711 0.00 0.00 -0.302 N ATOM 53 H UNK A 2 -7.110 3.976 2.390 0.00 0.00 +0.150 HD ATOM 54 O UNK A 2 -8.422 1.145 2.362 0.00 0.00 -0.273 OA BRANCH 52 55 ATOM 55 C UNK A 2 -9.175 3.801 2.674 0.00 0.00 +0.159 C BRANCH 55 56 ATOM 56 C UNK A 2 -9.549 4.102 1.202 0.00 0.00 +0.234 C ATOM 57 N UNK A 2 -10.874 4.394 1.000 0.00 0.00 -0.302 N ATOM 58 H UNK A 2 -11.509 4.498 1.787 0.00 0.00 +0.150 HD ATOM 59 O UNK A 2 -8.724 4.090 0.290 0.00 0.00 -0.274 OA BRANCH 57 60 ATOM 60 C UNK A 2 -11.420 4.769 -0.308 0.00 0.00 +0.168 C BRANCH 60 61 ATOM 61 C UNK A 2 -12.551 5.779 -0.005 0.00 0.00 +0.234 C ATOM 62 N UNK A 2 -13.040 6.465 -1.094 0.00 0.00 -0.302 N ATOM 63 H UNK A 2 -12.787 6.101 -2.015 0.00 0.00 +0.150 HD ATOM 64 O UNK A 2 -12.989 5.936 1.136 0.00 0.00 -0.274 OA BRANCH 62 65 ATOM 65 C UNK A 2 -14.321 7.165 -1.003 0.00 0.00 +0.163 C BRANCH 65 66 ATOM 66 C UNK A 2 -15.441 6.099 -1.074 0.00 0.00 +0.231 C ATOM 67 O UNK A 2 -15.267 4.943 -1.460 0.00 0.00 -0.274 OA ATOM 68 N UNK A 2 -16.684 6.504 -0.683 0.00 0.00 -0.328 N ATOM 69 H UNK A 2 -17.429 5.820 -0.668 0.00 0.00 +0.145 HD ATOM 70 H UNK A 2 -16.869 7.427 -0.309 0.00 0.00 +0.145 HD ENDBRANCH 65 66 BRANCH 65 71 ATOM 71 C UNK A 2 -14.458 8.184 -2.147 0.00 0.00 +0.067 C BRANCH 71 72 ATOM 72 C UNK A 2 -15.518 9.232 -1.900 0.00 0.00 -0.045 A ATOM 73 C UNK A 2 -15.315 10.232 -0.939 0.00 0.00 +0.004 A ATOM 74 C UNK A 2 -16.304 11.184 -0.689 0.00 0.00 +0.000 A ATOM 75 C UNK A 2 -17.502 11.147 -1.398 0.00 0.00 +0.000 A ATOM 76 C UNK A 2 -17.711 10.162 -2.363 0.00 0.00 +0.000 A ATOM 77 C UNK A 2 -16.722 9.211 -2.617 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 -11.960 3.526 -1.016 0.00 0.00 +0.127 C BRANCH 78 79 ATOM 79 C UNK A 2 -12.229 3.766 -2.481 0.00 0.00 +0.213 C ATOM 80 O UNK A 2 -12.077 4.848 -3.040 0.00 0.00 -0.276 OA ATOM 81 N UNK A 2 -12.678 2.676 -3.165 0.00 0.00 -0.329 N ATOM 82 H UNK A 2 -13.000 2.844 -4.109 0.00 0.00 +0.145 HD ATOM 83 H UNK A 2 -13.085 1.890 -2.674 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 -9.316 5.070 3.527 0.00 0.00 +0.043 C BRANCH 84 85 ATOM 85 C UNK A 2 -9.069 4.793 5.011 0.00 0.00 +0.123 C BRANCH 85 86 ATOM 86 C UNK A 2 -9.319 6.000 5.872 0.00 0.00 +0.305 C ATOM 87 O UNK A 2 -9.871 5.998 6.960 0.00 0.00 -0.251 OA BRANCH 86 88 ATOM 88 O UNK A 2 -8.798 7.135 5.372 0.00 0.00 -0.481 OA ATOM 89 H UNK A 2 -8.993 7.811 6.055 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 3.671 -0.504 -1.256 0.00 0.00 +0.234 C ATOM 91 N UNK A 2 2.526 -0.898 -1.920 0.00 0.00 -0.300 N ATOM 92 H UNK A 2 2.641 -1.361 -2.814 0.00 0.00 +0.150 HD ATOM 93 O UNK A 2 3.664 0.242 -0.274 0.00 0.00 -0.274 OA BRANCH 90 94 ATOM 94 C UNK A 2 4.994 -1.069 -1.823 0.00 0.00 +0.163 C BRANCH 94 96 ATOM 95 C UNK A 2 6.838 0.584 -1.571 0.00 0.00 +0.236 C ATOM 96 N UNK A 2 6.062 -0.430 -1.045 0.00 0.00 -0.302 N ATOM 97 H UNK A 2 5.885 -0.408 -0.048 0.00 0.00 +0.150 HD ATOM 98 O UNK A 2 6.892 0.828 -2.779 0.00 0.00 -0.274 OA BRANCH 95 99 ATOM 99 C UNK A 2 7.646 1.377 -0.513 0.00 0.00 +0.184 C BRANCH 99 101 ATOM 100 C THR A 1 9.829 1.491 -1.625 0.00 0.00 +0.237 C ATOM 101 N UNK A 2 8.688 2.135 -1.197 0.00 0.00 -0.300 N ATOM 102 H UNK A 2 8.331 2.922 -1.730 0.00 0.00 +0.150 HD ATOM 103 O THR A 1 10.164 0.392 -1.179 0.00 0.00 -0.274 OA BRANCH 100 104 ATOM 104 CA THR A 1 10.603 2.226 -2.739 0.00 0.00 +0.187 C BRANCH 104 106 ATOM 105 C UNK A 0 12.971 1.944 -2.091 0.00 0.00 +0.214 C ATOM 106 N THR A 1 11.908 1.587 -2.892 0.00 0.00 -0.302 N ATOM 107 H THR A 1 11.862 0.627 -3.220 0.00 0.00 +0.150 HD ATOM 108 O UNK A 0 12.966 2.934 -1.369 0.00 0.00 -0.276 OA BRANCH 105 109 ATOM 109 C UNK A 0 14.151 1.001 -2.234 0.00 0.00 +0.096 C BRANCH 109 110 ATOM 110 C UNK A 0 15.317 1.317 -1.297 0.00 0.00 +0.009 C BRANCH 110 111 ATOM 111 C UNK A 0 15.014 0.958 0.162 0.00 0.00 +0.002 C BRANCH 111 112 ATOM 112 C UNK A 0 16.250 1.016 1.064 0.00 0.00 +0.019 C BRANCH 112 113 ATOM 113 C UNK A 0 16.820 2.422 1.245 0.00 0.00 +0.104 C BRANCH 113 115 ATOM 114 C UNK A 0 19.180 2.924 1.866 0.00 0.00 +0.233 C ATOM 115 N UNK A 0 17.946 2.388 2.162 0.00 0.00 -0.314 N ATOM 116 H UNK A 0 17.776 2.061 3.105 0.00 0.00 +0.149 HD ATOM 117 O UNK A 0 19.424 3.524 0.816 0.00 0.00 -0.274 OA BRANCH 114 118 ATOM 118 C UNK A 0 20.257 2.691 2.947 0.00 0.00 +0.159 C BRANCH 118 121 ATOM 119 C UNK A 0 23.846 2.418 1.750 0.00 0.00 +0.109 C ATOM 120 C UNK A 0 22.611 2.046 2.524 0.00 0.00 +0.211 C ATOM 121 N UNK A 0 21.574 2.931 2.370 0.00 0.00 -0.304 N ATOM 122 H UNK A 0 21.608 3.607 1.613 0.00 0.00 +0.149 HD ATOM 123 O UNK A 0 22.545 1.029 3.207 0.00 0.00 -0.276 OA ENDBRANCH 118 121 BRANCH 118 124 ATOM 124 C UNK A 0 20.038 3.475 4.250 0.00 0.00 +0.032 C BRANCH 124 125 ATOM 125 C UNK A 0 20.531 4.931 4.283 0.00 0.00 +0.003 C BRANCH 125 126 ATOM 126 C UNK A 0 19.848 5.935 3.350 0.00 0.00 +0.015 C BRANCH 126 127 ATOM 127 C UNK A 0 18.444 6.367 3.777 0.00 0.00 +0.077 C BRANCH 127 128 ATOM 128 N UNK A 0 17.453 5.312 3.614 0.00 0.00 -0.330 NA ATOM 129 H UNK A 0 16.530 5.688 3.833 0.00 0.00 +0.118 HD ATOM 130 H UNK A 0 17.413 5.046 2.627 0.00 0.00 +0.118 HD 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 104 131 ATOM 131 CB THR A 1 9.785 2.160 -4.048 0.00 0.00 +0.141 C ATOM 132 CG2 THR A 1 10.436 2.966 -5.168 0.00 0.00 +0.040 C BRANCH 131 133 ATOM 133 OG1 THR A 1 9.666 0.805 -4.498 0.00 0.00 -0.390 OA ATOM 134 HG1 THR A 1 8.765 0.501 -4.249 0.00 0.00 +0.210 HD ENDBRANCH 131 133 ENDBRANCH 104 131 ENDBRANCH 100 104 ENDBRANCH 99 101 BRANCH 99 135 ATOM 135 C UNK A 2 6.724 2.321 0.266 0.00 0.00 +0.187 C BRANCH 135 136 ATOM 136 O UNK A 2 6.330 3.426 -0.552 0.00 0.00 -0.393 OA ATOM 137 H UNK A 2 5.638 3.907 -0.060 0.00 0.00 +0.209 HD ENDBRANCH 135 136 ENDBRANCH 99 135 ENDBRANCH 95 99 ENDBRANCH 94 96 BRANCH 94 138 ATOM 138 C UNK A 2 5.048 -2.599 -1.694 0.00 0.00 +0.067 C BRANCH 138 139 ATOM 139 C UNK A 2 6.073 -3.217 -2.619 0.00 0.00 -0.045 A ATOM 140 C UNK A 2 7.439 -3.166 -2.308 0.00 0.00 +0.004 A ATOM 141 C UNK A 2 8.385 -3.712 -3.176 0.00 0.00 +0.000 A ATOM 142 C UNK A 2 7.977 -4.317 -4.362 0.00 0.00 +0.000 A ATOM 143 C UNK A 2 6.622 -4.375 -4.684 0.00 0.00 +0.000 A ATOM 144 C UNK A 2 5.673 -3.826 -3.818 0.00 0.00 +0.004 A ENDBRANCH 138 139 ENDBRANCH 94 138 ENDBRANCH 90 94 ENDBRANCH 1 91 BRANCH 27 145 ATOM 145 C UNK A 2 -7.625 -4.494 0.502 0.00 0.00 +0.034 C BRANCH 145 146 ATOM 146 C UNK A 2 -9.093 -4.970 0.463 0.00 0.00 -0.015 C ATOM 147 C UNK A 2 -9.232 -6.117 -0.543 0.00 0.00 +0.007 C ATOM 148 C UNK A 2 -9.602 -5.419 1.830 0.00 0.00 +0.007 C ENDBRANCH 145 146 ENDBRANCH 27 145 BRANCH 6 149 ATOM 149 C UNK A 2 0.177 -3.578 0.386 0.00 0.00 +0.043 C BRANCH 149 150 ATOM 150 C UNK A 2 0.855 -4.353 1.521 0.00 0.00 +0.123 C BRANCH 150 151 ATOM 151 C UNK A 2 2.187 -3.801 1.951 0.00 0.00 +0.305 C ATOM 152 O UNK A 2 2.896 -3.013 1.350 0.00 0.00 -0.251 OA BRANCH 151 153 ATOM 153 O UNK A 2 2.577 -4.313 3.134 0.00 0.00 -0.481 OA ATOM 154 H UNK A 2 3.475 -3.960 3.277 0.00 0.00 +0.295 HD ENDBRANCH 151 153 ENDBRANCH 150 151 ENDBRANCH 149 150 ENDBRANCH 6 149 BRANCH 11 155 ATOM 155 C UNK A 2 0.957 -8.008 -2.221 0.00 0.00 +0.067 C BRANCH 155 156 ATOM 156 C UNK A 2 1.444 -7.941 -3.652 0.00 0.00 -0.045 A ATOM 157 C UNK A 2 0.720 -8.567 -4.678 0.00 0.00 +0.007 A ATOM 158 C UNK A 2 1.149 -8.472 -6.003 0.00 0.00 +0.045 A ATOM 159 C UNK A 2 2.297 -7.754 -6.307 0.00 0.00 +0.117 A ATOM 160 C UNK A 2 3.038 -7.135 -5.304 0.00 0.00 +0.045 A ATOM 161 C UNK A 2 2.607 -7.230 -3.978 0.00 0.00 +0.007 A BRANCH 159 162 ATOM 162 O UNK A 2 2.675 -7.682 -7.615 0.00 0.00 -0.507 OA ATOM 163 H UNK A 2 3.510 -7.191 -7.665 0.00 0.00 +0.292 HD ENDBRANCH 159 162 ENDBRANCH 155 156 ENDBRANCH 11 155 BRANCH 16 164 ATOM 164 C UNK A 2 -4.551 -6.790 -0.730 0.00 0.00 +0.069 C BRANCH 164 165 ATOM 165 C UNK A 2 -4.850 -8.228 -1.034 0.00 0.00 -0.020 A ATOM 166 C UNK A 2 -4.777 -9.336 -0.127 0.00 0.00 +0.003 A ATOM 167 C UNK A 2 -5.172 -10.475 -0.829 0.00 0.00 +0.047 A ATOM 168 C UNK A 2 -5.227 -11.747 -0.245 0.00 0.00 +0.026 A ATOM 169 C UNK A 2 -4.870 -11.856 1.102 0.00 0.00 +0.002 A ATOM 170 C UNK A 2 -4.474 -10.739 1.831 0.00 0.00 +0.001 A ATOM 171 N UNK A 2 -5.471 -10.079 -2.111 0.00 0.00 -0.360 N ATOM 172 H UNK A 2 -5.779 -10.707 -2.842 0.00 0.00 +0.165 HD ATOM 173 C UNK A 2 -4.425 -9.475 1.232 0.00 0.00 +0.010 A ATOM 174 C UNK A 2 -5.281 -8.731 -2.247 0.00 0.00 +0.087 A ENDBRANCH 164 165 ENDBRANCH 16 164 BRANCH 32 175 ATOM 175 C UNK A 2 -7.937 -0.723 5.052 0.00 0.00 +0.034 C BRANCH 175 176 ATOM 176 C UNK A 2 -9.388 -1.128 5.386 0.00 0.00 -0.015 C ATOM 177 C UNK A 2 -9.552 -2.616 5.689 0.00 0.00 +0.007 C ATOM 178 C UNK A 2 -10.389 -0.690 4.317 0.00 0.00 +0.007 C ENDBRANCH 175 176 ENDBRANCH 32 175 TORSDOF 54