REMARK Name = BDB060271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 3 3.656 -6.436 2.062 0.00 0.00 +0.200 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 3 3.343 -5.067 2.670 0.00 0.00 +0.231 C ATOM 3 N UNK A 3 2.822 -5.135 3.947 0.00 0.00 -0.303 N ATOM 4 H UNK A 3 3.148 -5.902 4.525 0.00 0.00 +0.149 HD ATOM 5 O UNK A 3 3.542 -3.999 2.098 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C UNK A 3 2.456 -3.906 4.630 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C UNK A 3 3.743 -3.303 5.219 0.00 0.00 +0.234 C ATOM 8 N UNK A 3 4.004 -1.991 4.862 0.00 0.00 -0.302 N ATOM 9 H UNK A 3 3.319 -1.519 4.282 0.00 0.00 +0.150 HD ATOM 10 O UNK A 3 4.481 -3.955 5.954 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C UNK A 3 4.926 -1.191 5.667 0.00 0.00 +0.170 C BRANCH 11 12 ATOM 12 C UNK A 3 4.972 0.294 5.231 0.00 0.00 +0.237 C ATOM 13 N UNK A 3 5.186 0.637 3.905 0.00 0.00 -0.286 N ATOM 14 C UNK A 3 5.635 2.014 3.610 0.00 0.00 +0.165 C ATOM 15 C UNK A 3 6.148 1.948 2.170 0.00 0.00 +0.070 C ATOM 16 C UNK A 3 6.642 0.514 2.074 0.00 0.00 +0.186 C ATOM 17 F UNK A 3 6.766 0.126 0.795 0.00 0.00 -0.244 F ATOM 18 C UNK A 3 5.556 -0.262 2.807 0.00 0.00 +0.145 C ATOM 19 O UNK A 3 4.921 1.179 6.090 0.00 0.00 -0.274 OA BRANCH 14 20 ATOM 20 C UNK A 3 4.563 3.112 3.746 0.00 0.00 +0.234 C ATOM 21 N UNK A 3 3.285 2.725 3.425 0.00 0.00 -0.302 N ATOM 22 H UNK A 3 3.171 1.786 3.066 0.00 0.00 +0.150 HD ATOM 23 O UNK A 3 4.860 4.277 4.004 0.00 0.00 -0.274 OA BRANCH 21 24 ATOM 24 C UNK A 3 2.111 3.596 3.519 0.00 0.00 +0.159 C BRANCH 24 25 ATOM 25 C UNK A 3 2.022 4.619 2.359 0.00 0.00 +0.234 C ATOM 26 N UNK A 3 3.115 5.425 2.189 0.00 0.00 -0.300 N ATOM 27 H UNK A 3 3.807 5.384 2.948 0.00 0.00 +0.150 HD ATOM 28 O UNK A 3 0.999 4.749 1.679 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C UNK A 3 3.093 6.709 1.471 0.00 0.00 +0.187 C BRANCH 29 30 ATOM 30 C UNK A 3 3.188 6.507 -0.061 0.00 0.00 +0.236 C ATOM 31 N UNK A 3 2.176 5.742 -0.599 0.00 0.00 -0.305 N ATOM 32 H UNK A 3 1.548 5.271 0.060 0.00 0.00 +0.149 HD ATOM 33 O UNK A 3 4.037 7.054 -0.762 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C UNK A 3 2.107 5.442 -2.017 0.00 0.00 +0.200 C BRANCH 34 35 ATOM 35 C UNK A 3 2.932 4.199 -2.368 0.00 0.00 +0.231 C ATOM 36 N UNK A 3 2.391 2.958 -2.194 0.00 0.00 -0.302 N ATOM 37 H UNK A 3 3.107 2.246 -2.250 0.00 0.00 +0.150 HD ATOM 38 O UNK A 3 4.088 4.280 -2.778 0.00 0.00 -0.274 OA BRANCH 36 39 ATOM 39 C UNK A 3 1.137 2.587 -1.569 0.00 0.00 +0.163 C BRANCH 39 40 ATOM 40 C UNK A 3 1.432 1.815 -0.254 0.00 0.00 +0.234 C ATOM 41 N UNK A 3 0.305 1.367 0.411 0.00 0.00 -0.302 N ATOM 42 H UNK A 3 -0.552 1.907 0.249 0.00 0.00 +0.150 HD ATOM 43 O UNK A 3 2.562 1.596 0.177 0.00 0.00 -0.274 OA BRANCH 41 44 ATOM 44 C UNK A 3 0.398 0.667 1.692 0.00 0.00 +0.163 C BRANCH 44 45 ATOM 45 C UNK A 3 0.928 -0.760 1.465 0.00 0.00 +0.234 C ATOM 46 N UNK A 3 0.560 -1.339 0.273 0.00 0.00 -0.302 N ATOM 47 H UNK A 3 0.124 -0.725 -0.414 0.00 0.00 +0.150 HD ATOM 48 O UNK A 3 1.544 -1.363 2.343 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C UNK A 3 1.223 -2.520 -0.290 0.00 0.00 +0.159 C BRANCH 49 50 ATOM 50 C UNK A 3 0.824 -3.852 0.364 0.00 0.00 +0.231 C ATOM 51 O UNK A 3 1.355 -4.926 0.081 0.00 0.00 -0.274 OA ATOM 52 N UNK A 3 -0.279 -3.829 1.179 0.00 0.00 -0.328 N ATOM 53 H UNK A 3 -0.406 -4.685 1.702 0.00 0.00 +0.145 HD ATOM 54 H UNK A 3 -0.382 -2.973 1.716 0.00 0.00 +0.145 HD ENDBRANCH 49 50 BRANCH 49 55 ATOM 55 C UNK A 3 2.748 -2.360 -0.440 0.00 0.00 +0.034 C BRANCH 55 56 ATOM 56 C UNK A 3 3.170 -1.440 -1.600 0.00 0.00 -0.015 C ATOM 57 C UNK A 3 4.640 -1.055 -1.434 0.00 0.00 +0.007 C ATOM 58 C UNK A 3 2.971 -2.111 -2.961 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 49 55 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 59 ATOM 59 C UNK A 3 -0.968 0.661 2.386 0.00 0.00 +0.067 C BRANCH 59 60 ATOM 60 C UNK A 3 -1.052 0.096 3.788 0.00 0.00 -0.045 A ATOM 61 C UNK A 3 -2.273 -0.440 4.221 0.00 0.00 +0.004 A ATOM 62 C UNK A 3 -2.423 -0.917 5.520 0.00 0.00 +0.000 A ATOM 63 C UNK A 3 -1.358 -0.854 6.410 0.00 0.00 +0.000 A ATOM 64 C UNK A 3 -0.142 -0.310 6.005 0.00 0.00 +0.000 A ATOM 65 C UNK A 3 0.011 0.169 4.704 0.00 0.00 +0.004 A ENDBRANCH 59 60 ENDBRANCH 44 59 ENDBRANCH 41 44 ENDBRANCH 39 40 BRANCH 39 66 ATOM 66 C UNK A 3 0.154 1.774 -2.459 0.00 0.00 +0.067 C BRANCH 66 67 ATOM 67 C UNK A 3 0.372 1.359 -3.896 0.00 0.00 -0.040 A ATOM 68 C UNK A 3 -0.785 1.142 -4.683 0.00 0.00 +0.042 A ATOM 69 C UNK A 3 -0.698 0.637 -5.975 0.00 0.00 +0.126 A ATOM 70 F UNK A 3 -1.824 0.427 -6.676 0.00 0.00 -0.205 F ATOM 71 C UNK A 3 0.524 0.300 -6.527 0.00 0.00 +0.076 A ATOM 72 C UNK A 3 1.669 0.488 -5.758 0.00 0.00 +0.126 A ATOM 73 F UNK A 3 2.849 0.102 -6.249 0.00 0.00 -0.205 F ATOM 74 C UNK A 3 1.598 1.002 -4.456 0.00 0.00 +0.042 A ENDBRANCH 66 67 ENDBRANCH 39 66 ENDBRANCH 36 39 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 29 30 BRANCH 29 75 ATOM 75 C UNK A 3 4.256 7.593 1.978 0.00 0.00 +0.141 C ATOM 76 C UNK A 3 4.106 9.066 1.617 0.00 0.00 +0.040 C BRANCH 75 77 ATOM 77 O UNK A 3 4.275 7.511 3.417 0.00 0.00 -0.390 OA ATOM 78 H UNK A 3 5.134 7.856 3.720 0.00 0.00 +0.210 HD ENDBRANCH 75 77 ENDBRANCH 29 75 ENDBRANCH 26 29 ENDBRANCH 24 25 BRANCH 24 79 ATOM 79 C UNK A 3 1.958 4.265 4.897 0.00 0.00 +0.043 C BRANCH 79 80 ATOM 80 C UNK A 3 0.499 4.635 5.176 0.00 0.00 +0.123 C BRANCH 80 81 ATOM 81 C UNK A 3 0.324 5.213 6.551 0.00 0.00 +0.305 C ATOM 82 O UNK A 3 1.145 5.833 7.200 0.00 0.00 -0.251 OA BRANCH 81 83 ATOM 83 O UNK A 3 -0.919 5.003 7.030 0.00 0.00 -0.481 OA ATOM 84 H UNK A 3 -0.899 5.413 7.922 0.00 0.00 +0.295 HD ENDBRANCH 81 83 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 24 79 ENDBRANCH 21 24 ENDBRANCH 14 20 ENDBRANCH 11 12 BRANCH 11 85 ATOM 85 C UNK A 3 6.364 -1.742 5.716 0.00 0.00 +0.152 C BRANCH 85 86 ATOM 86 C UNK A 3 6.794 -2.093 7.121 0.00 0.00 +0.307 C ATOM 87 O UNK A 3 6.194 -1.802 8.148 0.00 0.00 -0.251 OA BRANCH 86 88 ATOM 88 O UNK A 3 7.990 -2.734 7.145 0.00 0.00 -0.481 OA ATOM 89 H UNK A 3 8.366 -2.929 6.264 0.00 0.00 +0.295 HD ENDBRANCH 86 88 ENDBRANCH 85 86 ENDBRANCH 11 85 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 90 ATOM 90 C UNK A 3 1.467 -4.166 5.778 0.00 0.00 +0.034 C BRANCH 90 91 ATOM 91 C UNK A 3 0.012 -4.438 5.343 0.00 0.00 -0.015 C ATOM 92 C UNK A 3 -0.895 -4.466 6.578 0.00 0.00 +0.007 C ATOM 93 C UNK A 3 -0.155 -5.754 4.584 0.00 0.00 +0.007 C ENDBRANCH 90 91 ENDBRANCH 6 90 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 95 ATOM 94 C UNK A 3 4.363 -7.377 -0.076 0.00 0.00 +0.234 C ATOM 95 N UNK A 3 3.807 -6.337 0.629 0.00 0.00 -0.305 N ATOM 96 H UNK A 3 3.098 -5.791 0.130 0.00 0.00 +0.149 HD ATOM 97 O UNK A 3 4.910 -8.327 0.486 0.00 0.00 -0.274 OA BRANCH 94 98 ATOM 98 C UNK A 3 4.510 -7.137 -1.588 0.00 0.00 +0.159 C BRANCH 98 100 ATOM 99 C UNK A 3 2.282 -6.830 -2.543 0.00 0.00 +0.234 C ATOM 100 N UNK A 3 3.496 -6.264 -2.194 0.00 0.00 -0.302 N ATOM 101 H UNK A 3 3.870 -5.594 -2.848 0.00 0.00 +0.150 HD ATOM 102 O UNK A 3 1.751 -7.695 -1.845 0.00 0.00 -0.274 OA BRANCH 99 103 ATOM 103 C UNK A 3 1.540 -6.222 -3.769 0.00 0.00 +0.165 C BRANCH 103 105 ATOM 104 C UNK A 3 -0.331 -4.675 -4.192 0.00 0.00 +0.231 C ATOM 105 N UNK A 3 0.646 -5.130 -3.336 0.00 0.00 -0.302 N ATOM 106 H UNK A 3 0.523 -4.995 -2.336 0.00 0.00 +0.150 HD ATOM 107 O UNK A 3 -0.408 -5.044 -5.367 0.00 0.00 -0.274 OA BRANCH 104 108 ATOM 108 C UNK A 3 -1.223 -3.525 -3.720 0.00 0.00 +0.200 C BRANCH 108 110 ATOM 109 C UNK A 3 -2.012 -2.156 -1.899 0.00 0.00 +0.234 C ATOM 110 N UNK A 3 -1.560 -3.406 -2.312 0.00 0.00 -0.305 N ATOM 111 H UNK A 3 -2.016 -4.219 -1.905 0.00 0.00 +0.149 HD ATOM 112 O UNK A 3 -1.302 -1.163 -2.042 0.00 0.00 -0.274 OA BRANCH 109 113 ATOM 113 C UNK A 3 -3.434 -2.113 -1.258 0.00 0.00 +0.161 C BRANCH 113 115 ATOM 114 C UNK A 3 -3.842 0.415 -1.212 0.00 0.00 +0.234 C ATOM 115 N UNK A 3 -3.743 -0.833 -0.604 0.00 0.00 -0.302 N ATOM 116 H UNK A 3 -3.856 -0.865 0.410 0.00 0.00 +0.150 HD ATOM 117 O UNK A 3 -3.564 0.629 -2.384 0.00 0.00 -0.274 OA BRANCH 114 118 ATOM 118 C UNK A 3 -4.308 1.525 -0.226 0.00 0.00 +0.163 C BRANCH 118 120 ATOM 119 C UNK A 3 -2.812 3.474 -0.446 0.00 0.00 +0.234 C ATOM 120 N UNK A 3 -4.029 2.895 -0.682 0.00 0.00 -0.302 N ATOM 121 H UNK A 3 -4.646 3.342 -1.353 0.00 0.00 +0.150 HD ATOM 122 O UNK A 3 -1.888 2.858 0.094 0.00 0.00 -0.274 OA BRANCH 119 123 ATOM 123 C UNK A 3 -2.701 5.000 -0.688 0.00 0.00 +0.162 C BRANCH 123 124 ATOM 124 N UNK A 3 -3.571 5.536 -1.746 0.00 0.00 -0.302 N ATOM 125 H UNK A 3 -4.160 6.287 -1.402 0.00 0.00 +0.150 HD ATOM 126 C UNK A 3 -2.932 6.051 -2.869 0.00 0.00 +0.236 C ATOM 127 O UNK A 3 -2.953 7.260 -3.062 0.00 0.00 -0.274 OA BRANCH 126 128 ATOM 128 C UNK A 3 -2.169 5.046 -3.748 0.00 0.00 +0.184 C BRANCH 128 129 ATOM 129 N UNK A 3 -3.059 4.236 -4.582 0.00 0.00 -0.301 N ATOM 130 H UNK A 3 -2.757 3.280 -4.717 0.00 0.00 +0.150 HD ATOM 131 C ALA A 2 -3.650 4.782 -5.716 0.00 0.00 +0.234 C ATOM 132 O ALA A 2 -3.680 5.990 -5.942 0.00 0.00 -0.274 OA BRANCH 131 133 ATOM 133 CA ALA A 2 -4.134 3.725 -6.734 0.00 0.00 +0.156 C ATOM 134 CB ALA A 2 -4.653 4.349 -8.026 0.00 0.00 +0.038 C BRANCH 133 135 ATOM 135 N ALA A 2 -5.067 2.777 -6.133 0.00 0.00 -0.303 N ATOM 136 H ALA A 2 -4.950 1.792 -6.349 0.00 0.00 +0.149 HD ATOM 137 C MET A 1 -6.325 3.201 -5.736 0.00 0.00 +0.230 C ATOM 138 O MET A 1 -6.636 4.388 -5.658 0.00 0.00 -0.274 OA BRANCH 137 139 ATOM 139 CA MET A 1 -7.267 2.069 -5.279 0.00 0.00 +0.138 C BRANCH 139 140 ATOM 140 N MET A 1 -7.009 1.817 -3.845 0.00 0.00 -0.320 NA ATOM 141 H1 MET A 1 -6.016 1.574 -3.728 0.00 0.00 +0.119 HD ATOM 142 H2 MET A 1 -7.098 2.718 -3.366 0.00 0.00 +0.119 HD ENDBRANCH 139 140 BRANCH 139 143 ATOM 143 CB MET A 1 -8.739 2.474 -5.480 0.00 0.00 +0.038 C BRANCH 143 144 ATOM 144 CG MET A 1 -9.079 2.579 -6.970 0.00 0.00 +0.071 C BRANCH 144 145 ATOM 145 SD MET A 1 -10.808 3.082 -7.251 0.00 0.00 -0.164 S ATOM 146 CE MET A 1 -10.672 4.845 -6.846 0.00 0.00 +0.084 C ENDBRANCH 144 145 ENDBRANCH 143 144 ENDBRANCH 139 143 ENDBRANCH 137 139 ENDBRANCH 133 135 ENDBRANCH 131 133 ENDBRANCH 128 129 BRANCH 128 147 ATOM 147 C UNK A 3 -1.028 5.714 -4.529 0.00 0.00 +0.187 C BRANCH 147 148 ATOM 148 O UNK A 3 -0.170 4.692 -5.051 0.00 0.00 -0.393 OA ATOM 149 H UNK A 3 0.367 5.105 -5.752 0.00 0.00 +0.209 HD ENDBRANCH 147 148 ENDBRANCH 128 147 ENDBRANCH 126 128 ENDBRANCH 123 124 BRANCH 123 150 ATOM 150 C UNK A 3 -2.837 5.763 0.665 0.00 0.00 +0.015 C ATOM 151 C UNK A 3 -2.280 7.187 0.544 0.00 0.00 +0.010 C BRANCH 150 153 ATOM 152 C UNK A 3 -4.330 6.102 2.707 0.00 0.00 +0.004 C ATOM 153 C UNK A 3 -4.276 5.778 1.216 0.00 0.00 +0.002 C ENDBRANCH 150 153 ENDBRANCH 123 150 ENDBRANCH 119 123 ENDBRANCH 118 120 BRANCH 118 154 ATOM 154 C UNK A 3 -5.795 1.319 0.139 0.00 0.00 +0.069 C BRANCH 154 155 ATOM 155 C UNK A 3 -5.992 1.261 1.632 0.00 0.00 -0.020 A ATOM 156 C UNK A 3 -6.144 0.085 2.443 0.00 0.00 +0.003 A ATOM 157 C UNK A 3 -6.248 0.506 3.770 0.00 0.00 +0.047 A ATOM 158 C UNK A 3 -6.401 -0.386 4.843 0.00 0.00 +0.026 A ATOM 159 C UNK A 3 -6.484 -1.745 4.549 0.00 0.00 +0.002 A ATOM 160 C UNK A 3 -6.395 -2.203 3.234 0.00 0.00 +0.001 A ATOM 161 N UNK A 3 -6.179 1.875 3.769 0.00 0.00 -0.360 N ATOM 162 H UNK A 3 -6.289 2.454 4.595 0.00 0.00 +0.165 HD ATOM 163 C UNK A 3 -6.224 -1.296 2.174 0.00 0.00 +0.010 A ATOM 164 C UNK A 3 -6.048 2.342 2.489 0.00 0.00 +0.087 A ENDBRANCH 154 155 ENDBRANCH 118 154 ENDBRANCH 114 118 ENDBRANCH 113 115 BRANCH 113 165 ATOM 165 C UNK A 3 -4.529 -2.648 -2.236 0.00 0.00 +0.012 C ATOM 166 C UNK A 3 -5.871 -1.908 -2.204 0.00 0.00 +0.009 C ATOM 167 C UNK A 3 -4.821 -4.133 -1.951 0.00 0.00 +0.009 C ENDBRANCH 113 165 ENDBRANCH 109 113 ENDBRANCH 108 110 ENDBRANCH 104 108 ENDBRANCH 103 105 BRANCH 103 168 ATOM 168 C UNK A 3 2.475 -5.787 -4.924 0.00 0.00 +0.088 C BRANCH 168 169 ATOM 169 C UNK A 3 3.303 -6.869 -5.525 0.00 0.00 +0.061 A ATOM 170 N UNK A 3 3.437 -8.105 -4.941 0.00 0.00 -0.241 NA ATOM 171 C UNK A 3 4.240 -8.780 -5.730 0.00 0.00 +0.196 A ATOM 172 N UNK A 3 4.653 -8.030 -6.790 0.00 0.00 -0.351 N ATOM 173 H UNK A 3 5.275 -8.328 -7.529 0.00 0.00 +0.166 HD ATOM 174 C UNK A 3 4.060 -6.805 -6.676 0.00 0.00 +0.107 A ENDBRANCH 168 169 ENDBRANCH 103 168 ENDBRANCH 99 103 ENDBRANCH 98 100 BRANCH 98 175 ATOM 175 C UNK A 3 5.919 -6.546 -1.819 0.00 0.00 +0.033 C BRANCH 175 176 ATOM 176 C UNK A 3 6.365 -6.709 -3.276 0.00 0.00 +0.023 C BRANCH 176 177 ATOM 177 C UNK A 3 7.780 -6.211 -3.546 0.00 0.00 +0.115 C BRANCH 177 178 ATOM 178 N UNK A 3 7.952 -4.799 -3.278 0.00 0.00 -0.356 N ATOM 179 H UNK A 3 8.013 -4.576 -2.291 0.00 0.00 +0.162 HD BRANCH 178 180 ATOM 180 C UNK A 3 7.377 -3.820 -4.015 0.00 0.00 +0.188 C ATOM 181 N UNK A 3 6.594 -3.995 -5.018 0.00 0.00 -0.269 NA ATOM 182 H UNK A 3 6.319 -3.092 -5.397 0.00 0.00 +0.190 HD BRANCH 180 183 ATOM 183 N UNK A 3 7.735 -2.604 -3.567 0.00 0.00 -0.370 N ATOM 184 H UNK A 3 7.512 -1.810 -4.153 0.00 0.00 +0.159 HD ATOM 185 H UNK A 3 8.673 -2.577 -3.187 0.00 0.00 +0.159 HD ENDBRANCH 180 183 ENDBRANCH 178 180 ENDBRANCH 177 178 ENDBRANCH 176 177 ENDBRANCH 175 176 ENDBRANCH 98 175 ENDBRANCH 94 98 ENDBRANCH 1 95 TORSDOF 72