REMARK Name = BDB060283 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 3 5.500 -1.481 -1.843 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 3 5.880 -0.403 -0.813 0.00 0.00 +0.234 C ATOM 3 N UNK A 3 5.520 -0.556 0.492 0.00 0.00 -0.305 N ATOM 4 H UNK A 3 5.751 0.276 1.048 0.00 0.00 +0.149 HD ATOM 5 O UNK A 3 6.436 0.644 -1.144 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C UNK A 3 4.762 -1.603 1.135 0.00 0.00 +0.200 C BRANCH 6 7 ATOM 7 C UNK A 3 5.679 -2.731 1.595 0.00 0.00 +0.231 C ATOM 8 N UNK A 3 5.913 -2.762 2.959 0.00 0.00 -0.303 N ATOM 9 H UNK A 3 5.240 -2.276 3.540 0.00 0.00 +0.149 HD ATOM 10 O UNK A 3 6.217 -3.512 0.808 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C UNK A 3 6.661 -3.852 3.568 0.00 0.00 +0.161 C ATOM 12 C UNK A 3 5.643 -4.930 3.974 0.00 0.00 +0.234 C ATOM 13 O UNK A 3 4.856 -4.724 4.904 0.00 0.00 -0.274 OA ATOM 14 N UNK A 3 5.509 -6.087 3.277 0.00 0.00 -0.302 N ATOM 15 H UNK A 3 4.820 -6.693 3.725 0.00 0.00 +0.150 HD ATOM 16 C UNK A 3 5.806 -6.435 1.879 0.00 0.00 +0.170 C ATOM 17 C UNK A 3 5.104 -7.791 1.617 0.00 0.00 +0.237 C ATOM 18 O UNK A 3 5.204 -8.713 2.436 0.00 0.00 -0.274 OA ATOM 19 N UNK A 3 4.362 -7.945 0.447 0.00 0.00 -0.286 N ATOM 20 C UNK A 3 4.744 -7.369 -0.862 0.00 0.00 +0.165 C ATOM 21 C UNK A 3 4.344 -8.431 -1.898 0.00 0.00 +0.070 C ATOM 22 C UNK A 3 4.204 -9.712 -1.088 0.00 0.00 +0.186 C ATOM 23 F UNK A 3 3.344 -10.559 -1.686 0.00 0.00 -0.244 F ATOM 24 C UNK A 3 4.056 -6.040 -1.231 0.00 0.00 +0.234 C ATOM 25 O UNK A 3 4.440 -5.358 -2.176 0.00 0.00 -0.274 OA ATOM 26 N UNK A 3 2.910 -5.767 -0.522 0.00 0.00 -0.302 N ATOM 27 H UNK A 3 2.875 -6.166 0.419 0.00 0.00 +0.150 HD ATOM 28 C UNK A 3 2.107 -4.553 -0.718 0.00 0.00 +0.159 C ATOM 29 C UNK A 3 1.585 -4.205 0.696 0.00 0.00 +0.234 C ATOM 30 O UNK A 3 2.182 -4.547 1.714 0.00 0.00 -0.274 OA ATOM 31 N UNK A 3 0.449 -3.433 0.792 0.00 0.00 -0.300 N ATOM 32 H UNK A 3 0.032 -3.629 1.705 0.00 0.00 +0.150 HD ATOM 33 C UNK A 3 0.615 -1.961 0.722 0.00 0.00 +0.187 C ATOM 34 C UNK A 3 0.356 -1.437 2.150 0.00 0.00 +0.236 C ATOM 35 O UNK A 3 -0.390 -2.079 2.906 0.00 0.00 -0.274 OA ATOM 36 N UNK A 3 0.937 -0.314 2.624 0.00 0.00 -0.305 N ATOM 37 H UNK A 3 0.590 -0.060 3.542 0.00 0.00 +0.149 HD ATOM 38 C UNK A 3 1.758 0.691 1.957 0.00 0.00 +0.200 C ATOM 39 C UNK A 3 0.903 1.931 1.653 0.00 0.00 +0.231 C ATOM 40 O UNK A 3 -0.289 1.831 1.331 0.00 0.00 -0.274 OA ATOM 41 N UNK A 3 1.497 3.163 1.704 0.00 0.00 -0.303 N ATOM 42 H UNK A 3 0.839 3.938 1.610 0.00 0.00 +0.149 HD ATOM 43 C UNK A 3 2.905 3.504 1.944 0.00 0.00 +0.159 C ATOM 44 C UNK A 3 3.174 3.838 3.440 0.00 0.00 +0.234 C ATOM 45 O UNK A 3 2.252 4.056 4.237 0.00 0.00 -0.274 OA ATOM 46 N UNK A 3 4.457 4.045 3.896 0.00 0.00 -0.302 N ATOM 47 H UNK A 3 4.374 4.428 4.833 0.00 0.00 +0.150 HD ATOM 48 C UNK A 3 5.590 3.077 3.837 0.00 0.00 +0.164 C ATOM 49 C UNK A 3 5.310 1.789 4.655 0.00 0.00 +0.090 C ATOM 50 C UNK A 3 6.458 0.838 4.677 0.00 0.00 +0.085 A ATOM 51 N UNK A 3 7.673 1.182 4.151 0.00 0.00 -0.134 NA ATOM 52 N UNK A 3 8.449 0.108 4.133 0.00 0.00 -0.065 NA ATOM 53 N UNK A 3 7.745 -0.909 4.663 0.00 0.00 -0.251 N ATOM 54 C UNK A 3 8.346 -2.228 4.698 0.00 0.00 +0.147 C ATOM 55 C UNK A 3 6.519 -0.483 5.082 0.00 0.00 +0.133 A ATOM 56 C UNK A 3 3.655 -9.201 0.229 0.00 0.00 +0.145 C ATOM 57 C UNK A 3 7.414 -3.430 4.844 0.00 0.00 +0.055 C BRANCH 48 58 ATOM 58 C UNK A 3 5.998 2.711 2.405 0.00 0.00 +0.231 C ATOM 59 O UNK A 3 5.485 1.769 1.809 0.00 0.00 -0.274 OA ATOM 60 N UNK A 3 6.858 3.564 1.777 0.00 0.00 -0.328 N ATOM 61 H UNK A 3 7.531 4.087 2.331 0.00 0.00 +0.145 HD ATOM 62 H UNK A 3 7.149 3.286 0.843 0.00 0.00 +0.145 HD ENDBRANCH 48 58 BRANCH 33 63 ATOM 63 C UNK A 3 -0.359 -1.329 -0.303 0.00 0.00 +0.141 C ATOM 64 C UNK A 3 -1.839 -1.437 0.052 0.00 0.00 +0.040 C BRANCH 63 65 ATOM 65 O UNK A 3 -0.024 0.033 -0.574 0.00 0.00 -0.390 OA ATOM 66 H UNK A 3 -0.422 0.591 0.131 0.00 0.00 +0.210 HD ENDBRANCH 63 65 ENDBRANCH 33 63 BRANCH 16 67 ATOM 67 C UNK A 3 7.277 -6.548 1.448 0.00 0.00 +0.152 C BRANCH 67 68 ATOM 68 C UNK A 3 8.271 -6.710 2.569 0.00 0.00 +0.307 C ATOM 69 O UNK A 3 8.141 -7.449 3.527 0.00 0.00 -0.251 OA BRANCH 68 70 ATOM 70 O UNK A 3 9.360 -5.901 2.438 0.00 0.00 -0.481 OA ATOM 71 H UNK A 3 9.373 -5.336 1.637 0.00 0.00 +0.295 HD ENDBRANCH 68 70 ENDBRANCH 67 68 ENDBRANCH 16 67 BRANCH 28 72 ATOM 72 C UNK A 3 0.976 -4.815 -1.716 0.00 0.00 +0.043 C BRANCH 72 73 ATOM 73 C UNK A 3 1.441 -4.915 -3.168 0.00 0.00 +0.123 C BRANCH 73 74 ATOM 74 C UNK A 3 0.233 -4.880 -4.064 0.00 0.00 +0.305 C ATOM 75 O UNK A 3 -0.548 -3.950 -4.175 0.00 0.00 -0.251 OA BRANCH 74 76 ATOM 76 O UNK A 3 0.001 -6.050 -4.702 0.00 0.00 -0.481 OA ATOM 77 H UNK A 3 -0.823 -5.885 -5.205 0.00 0.00 +0.295 HD ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 28 72 BRANCH 43 78 ATOM 78 C UNK A 3 3.368 4.647 1.022 0.00 0.00 +0.043 C BRANCH 78 79 ATOM 79 C UNK A 3 2.560 5.947 1.121 0.00 0.00 +0.123 C BRANCH 79 80 ATOM 80 C UNK A 3 1.415 5.962 0.138 0.00 0.00 +0.305 C ATOM 81 O UNK A 3 1.480 6.355 -1.012 0.00 0.00 -0.251 OA BRANCH 80 82 ATOM 82 O UNK A 3 0.298 5.398 0.652 0.00 0.00 -0.481 OA ATOM 83 H UNK A 3 -0.376 5.367 -0.081 0.00 0.00 +0.295 HD ENDBRANCH 80 82 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 43 78 ENDBRANCH 8 11 ENDBRANCH 6 7 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 85 ATOM 84 C UNK A 3 3.315 -0.556 -2.596 0.00 0.00 +0.234 C ATOM 85 N UNK A 3 4.646 -0.819 -2.838 0.00 0.00 -0.302 N ATOM 86 H UNK A 3 5.139 -0.113 -3.401 0.00 0.00 +0.150 HD ATOM 87 O UNK A 3 2.754 -1.018 -1.597 0.00 0.00 -0.274 OA BRANCH 84 88 ATOM 88 C UNK A 3 2.542 0.271 -3.665 0.00 0.00 +0.165 C BRANCH 88 90 ATOM 89 C UNK A 3 0.137 0.878 -3.927 0.00 0.00 +0.231 C ATOM 90 N UNK A 3 1.195 0.497 -3.131 0.00 0.00 -0.302 N ATOM 91 H UNK A 3 1.039 0.367 -2.124 0.00 0.00 +0.150 HD ATOM 92 O UNK A 3 0.202 0.911 -5.152 0.00 0.00 -0.274 OA BRANCH 89 93 ATOM 93 C UNK A 3 -1.112 1.275 -3.131 0.00 0.00 +0.200 C BRANCH 93 95 ATOM 94 C UNK A 3 -3.277 1.128 -4.471 0.00 0.00 +0.234 C ATOM 95 N UNK A 3 -2.202 1.788 -3.933 0.00 0.00 -0.305 N ATOM 96 H UNK A 3 -2.130 2.753 -4.240 0.00 0.00 +0.149 HD ATOM 97 O UNK A 3 -4.082 1.805 -5.111 0.00 0.00 -0.274 OA BRANCH 94 98 ATOM 98 C UNK A 3 -3.540 -0.335 -4.043 0.00 0.00 +0.161 C BRANCH 98 100 ATOM 99 C UNK A 3 -5.810 -0.143 -2.928 0.00 0.00 +0.234 C ATOM 100 N UNK A 3 -4.427 -0.254 -2.865 0.00 0.00 -0.302 N ATOM 101 H UNK A 3 -4.038 0.318 -2.120 0.00 0.00 +0.150 HD ATOM 102 O UNK A 3 -6.469 -0.293 -3.951 0.00 0.00 -0.274 OA BRANCH 99 103 ATOM 103 C UNK A 3 -6.474 0.018 -1.528 0.00 0.00 +0.163 C BRANCH 103 105 ATOM 104 C UNK A 3 -5.311 1.929 -0.354 0.00 0.00 +0.234 C ATOM 105 N UNK A 3 -5.514 0.587 -0.559 0.00 0.00 -0.302 N ATOM 106 H UNK A 3 -5.002 -0.084 -0.009 0.00 0.00 +0.150 HD ATOM 107 O UNK A 3 -6.040 2.798 -0.832 0.00 0.00 -0.274 OA BRANCH 104 108 ATOM 108 C UNK A 3 -4.049 2.271 0.479 0.00 0.00 +0.162 C BRANCH 108 109 ATOM 109 N UNK A 3 -2.974 2.821 -0.371 0.00 0.00 -0.302 N ATOM 110 H UNK A 3 -2.051 2.542 -0.046 0.00 0.00 +0.150 HD ATOM 111 C UNK A 3 -2.865 4.099 -0.879 0.00 0.00 +0.236 C ATOM 112 O UNK A 3 -1.738 4.610 -0.872 0.00 0.00 -0.274 OA BRANCH 111 113 ATOM 113 C UNK A 3 -4.090 4.829 -1.486 0.00 0.00 +0.184 C BRANCH 113 114 ATOM 114 N UNK A 3 -3.849 6.272 -1.501 0.00 0.00 -0.301 N ATOM 115 H UNK A 3 -2.913 6.500 -1.831 0.00 0.00 +0.150 HD ATOM 116 C ALA A 2 -4.218 7.095 -0.462 0.00 0.00 +0.234 C ATOM 117 O ALA A 2 -3.463 7.991 -0.080 0.00 0.00 -0.274 OA BRANCH 116 118 ATOM 118 CA ALA A 2 -5.647 6.937 0.144 0.00 0.00 +0.156 C ATOM 119 CB ALA A 2 -6.696 7.411 -0.867 0.00 0.00 +0.038 C BRANCH 118 120 ATOM 120 N ALA A 2 -5.730 7.723 1.375 0.00 0.00 -0.303 N ATOM 121 H ALA A 2 -5.326 8.662 1.308 0.00 0.00 +0.149 HD ATOM 122 C MET A 1 -6.583 7.583 2.429 0.00 0.00 +0.230 C ATOM 123 O MET A 1 -6.811 8.569 3.139 0.00 0.00 -0.274 OA BRANCH 122 124 ATOM 124 CA MET A 1 -7.194 6.202 2.742 0.00 0.00 +0.138 C BRANCH 124 125 ATOM 125 N MET A 1 -6.764 5.746 4.080 0.00 0.00 -0.320 NA ATOM 126 H1 MET A 1 -7.322 6.258 4.778 0.00 0.00 +0.119 HD ATOM 127 H2 MET A 1 -5.800 6.053 4.239 0.00 0.00 +0.119 HD ENDBRANCH 124 125 BRANCH 124 128 ATOM 128 CB MET A 1 -8.728 6.184 2.583 0.00 0.00 +0.038 C BRANCH 128 129 ATOM 129 CG MET A 1 -9.569 7.187 3.391 0.00 0.00 +0.071 C BRANCH 129 130 ATOM 130 SD MET A 1 -9.424 7.015 5.201 0.00 0.00 -0.164 S ATOM 131 CE MET A 1 -10.694 8.210 5.708 0.00 0.00 +0.084 C ENDBRANCH 129 130 ENDBRANCH 128 129 ENDBRANCH 124 128 ENDBRANCH 122 124 ENDBRANCH 118 120 ENDBRANCH 116 118 ENDBRANCH 113 114 BRANCH 113 132 ATOM 132 C UNK A 3 -4.389 4.263 -2.876 0.00 0.00 +0.187 C BRANCH 132 133 ATOM 133 O UNK A 3 -3.342 4.540 -3.816 0.00 0.00 -0.393 OA ATOM 134 H UNK A 3 -3.728 4.312 -4.684 0.00 0.00 +0.209 HD ENDBRANCH 132 133 ENDBRANCH 113 132 ENDBRANCH 111 113 ENDBRANCH 108 109 BRANCH 108 135 ATOM 135 C UNK A 3 -4.378 3.153 1.719 0.00 0.00 +0.015 C ATOM 136 C UNK A 3 -5.358 2.423 2.647 0.00 0.00 +0.010 C BRANCH 135 138 ATOM 137 C UNK A 3 -3.361 4.690 3.494 0.00 0.00 +0.004 C ATOM 138 C UNK A 3 -3.107 3.562 2.499 0.00 0.00 +0.002 C ENDBRANCH 135 138 ENDBRANCH 108 135 ENDBRANCH 104 108 ENDBRANCH 103 105 BRANCH 103 139 ATOM 139 C UNK A 3 -7.842 0.701 -1.691 0.00 0.00 +0.069 C BRANCH 139 140 ATOM 140 C UNK A 3 -8.661 0.832 -0.434 0.00 0.00 -0.020 A ATOM 141 C UNK A 3 -9.368 -0.208 0.248 0.00 0.00 +0.003 A ATOM 142 C UNK A 3 -10.042 0.377 1.319 0.00 0.00 +0.047 A ATOM 143 C UNK A 3 -10.854 -0.352 2.194 0.00 0.00 +0.026 A ATOM 144 C UNK A 3 -10.977 -1.727 1.970 0.00 0.00 +0.002 A ATOM 145 C UNK A 3 -10.320 -2.342 0.910 0.00 0.00 +0.001 A ATOM 146 N UNK A 3 -9.758 1.720 1.293 0.00 0.00 -0.360 N ATOM 147 H UNK A 3 -10.126 2.399 1.946 0.00 0.00 +0.165 HD ATOM 148 C UNK A 3 -9.502 -1.598 0.051 0.00 0.00 +0.010 A ATOM 149 C UNK A 3 -8.950 2.009 0.231 0.00 0.00 +0.087 A ENDBRANCH 139 140 ENDBRANCH 103 139 ENDBRANCH 99 103 ENDBRANCH 98 100 BRANCH 98 150 ATOM 150 C UNK A 3 -3.993 -1.241 -5.202 0.00 0.00 +0.012 C ATOM 151 C UNK A 3 -2.873 -1.353 -6.249 0.00 0.00 +0.009 C ATOM 152 C UNK A 3 -4.360 -2.655 -4.736 0.00 0.00 +0.009 C ENDBRANCH 98 150 ENDBRANCH 94 98 ENDBRANCH 93 95 ENDBRANCH 89 93 ENDBRANCH 88 90 BRANCH 88 153 ATOM 153 C UNK A 3 3.202 1.611 -4.011 0.00 0.00 +0.088 C BRANCH 153 154 ATOM 154 C UNK A 3 4.356 1.467 -4.944 0.00 0.00 +0.061 A ATOM 155 N UNK A 3 5.618 1.308 -4.439 0.00 0.00 -0.241 NA ATOM 156 C UNK A 3 6.399 1.174 -5.489 0.00 0.00 +0.196 A ATOM 157 N UNK A 3 5.676 1.181 -6.656 0.00 0.00 -0.351 N ATOM 158 H UNK A 3 6.038 0.977 -7.576 0.00 0.00 +0.166 HD ATOM 159 C UNK A 3 4.371 1.393 -6.322 0.00 0.00 +0.107 A ENDBRANCH 153 154 ENDBRANCH 88 153 ENDBRANCH 84 88 ENDBRANCH 1 85 BRANCH 1 160 ATOM 160 C UNK A 3 6.778 -1.996 -2.528 0.00 0.00 +0.033 C BRANCH 160 161 ATOM 161 C UNK A 3 6.528 -3.258 -3.374 0.00 0.00 +0.023 C BRANCH 161 162 ATOM 162 C UNK A 3 7.268 -3.215 -4.715 0.00 0.00 +0.115 C BRANCH 162 163 ATOM 163 N UNK A 3 6.559 -2.349 -5.638 0.00 0.00 -0.356 N ATOM 164 H UNK A 3 5.559 -2.482 -5.599 0.00 0.00 +0.162 HD BRANCH 163 165 ATOM 165 C UNK A 3 7.036 -1.887 -6.810 0.00 0.00 +0.188 C ATOM 166 N UNK A 3 6.290 -1.485 -7.779 0.00 0.00 -0.269 NA ATOM 167 H UNK A 3 5.313 -1.645 -7.531 0.00 0.00 +0.190 HD BRANCH 165 168 ATOM 168 N UNK A 3 8.373 -1.807 -6.909 0.00 0.00 -0.370 N ATOM 169 H UNK A 3 8.684 -1.317 -7.738 0.00 0.00 +0.159 HD ATOM 170 H UNK A 3 8.841 -1.480 -6.077 0.00 0.00 +0.159 HD ENDBRANCH 165 168 ENDBRANCH 163 165 ENDBRANCH 162 163 ENDBRANCH 161 162 ENDBRANCH 160 161 ENDBRANCH 1 160 TORSDOF 53