REMARK Name = BDB051335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.819 0.337 -0.749 0.00 0.00 -0.291 N ATOM 2 C LIG 1 -2.903 -0.452 -0.368 0.00 0.00 +0.233 C ATOM 3 O LIG 1 -3.623 -0.123 0.578 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -1.555 1.556 0.038 0.00 0.00 +0.203 C BRANCH 4 5 ATOM 5 C LIG 1 -2.411 2.754 -0.389 0.00 0.00 +0.228 C ATOM 6 O LIG 1 -1.955 3.884 -0.533 0.00 0.00 -0.274 OA ATOM 7 N LIG 1 -3.754 2.521 -0.501 0.00 0.00 -0.328 N ATOM 8 H LIG 1 -4.145 1.757 0.048 0.00 0.00 +0.145 HD ATOM 9 H LIG 1 -4.332 3.348 -0.586 0.00 0.00 +0.145 HD ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 2 10 ATOM 10 C LIG 1 -3.172 -1.743 -1.159 0.00 0.00 +0.204 C BRANCH 10 11 ATOM 11 N LIG 1 -4.413 -2.426 -0.769 0.00 0.00 -0.287 N ATOM 12 C LIG 1 -5.594 -2.296 -1.496 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -6.427 -3.200 -1.549 0.00 0.00 -0.274 OA BRANCH 11 14 ATOM 14 C LIG 1 -4.298 -3.548 0.164 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 C LIG 1 -5.378 -3.555 1.229 0.00 0.00 -0.026 A ATOM 16 C LIG 1 -5.488 -2.497 2.146 0.00 0.00 +0.054 A ATOM 17 C LIG 1 -6.521 -2.530 3.058 0.00 0.00 +0.167 A ATOM 18 O LIG 1 -6.790 -1.575 3.987 0.00 0.00 -0.453 OA ATOM 19 C LIG 1 -7.971 -2.121 4.608 0.00 0.00 +0.466 C ATOM 20 O LIG 1 -8.373 -3.393 4.054 0.00 0.00 -0.453 OA ATOM 21 C LIG 1 -7.419 -3.569 3.101 0.00 0.00 +0.166 A ATOM 22 C LIG 1 -7.333 -4.637 2.237 0.00 0.00 +0.050 A ATOM 23 C LIG 1 -6.303 -4.625 1.291 0.00 0.00 +0.009 A ENDBRANCH 14 15 ENDBRANCH 11 14 BRANCH 12 24 ATOM 24 C LIG 1 -5.856 -0.923 -2.146 0.00 0.00 +0.203 C BRANCH 24 25 ATOM 25 N LIG 1 -7.162 -0.812 -2.808 0.00 0.00 -0.291 N ATOM 26 C LIG 1 -8.358 -0.568 -2.132 0.00 0.00 +0.233 C ATOM 27 O LIG 1 -9.410 -0.374 -2.750 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -8.339 -0.523 -0.593 0.00 0.00 +0.204 C BRANCH 28 29 ATOM 29 N LIG 1 -9.589 -1.051 -0.022 0.00 0.00 -0.287 N ATOM 30 C LIG 1 -10.396 -0.171 0.694 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -10.080 1.009 0.857 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 -11.729 -0.715 1.235 0.00 0.00 +0.203 C BRANCH 32 33 ATOM 33 N LIG 1 -12.464 0.200 2.120 0.00 0.00 -0.291 N ATOM 34 C LIG 1 -13.306 1.220 1.664 0.00 0.00 +0.233 C ATOM 35 O LIG 1 -14.119 1.756 2.425 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 -13.147 1.672 0.193 0.00 0.00 +0.203 C BRANCH 36 37 ATOM 37 N LIG 1 -14.227 2.545 -0.278 0.00 0.00 -0.292 N ATOM 38 C LIG 1 -14.190 3.877 0.129 0.00 0.00 +0.230 C ATOM 39 O LIG 1 -13.241 4.334 0.777 0.00 0.00 -0.274 OA BRANCH 38 40 ATOM 40 C LIG 1 -15.329 4.824 -0.283 0.00 0.00 +0.178 C BRANCH 40 41 ATOM 41 N LIG 1 -16.631 4.344 0.199 0.00 0.00 -0.304 NA ATOM 42 H LIG 1 -16.575 4.182 1.205 0.00 0.00 +0.123 HD BRANCH 41 43 ATOM 43 C LIG 1 -17.688 5.298 -0.096 0.00 0.00 +0.117 C BRANCH 43 44 ATOM 44 C LIG 1 -19.040 4.679 0.162 0.00 0.00 -0.030 A ATOM 45 C LIG 1 -19.669 3.929 -0.847 0.00 0.00 +0.054 A ATOM 46 C LIG 1 -20.896 3.366 -0.573 0.00 0.00 +0.167 A ATOM 47 O LIG 1 -21.642 2.625 -1.437 0.00 0.00 -0.453 OA ATOM 48 C LIG 1 -22.784 2.318 -0.613 0.00 0.00 +0.466 C ATOM 49 O LIG 1 -22.706 2.881 0.715 0.00 0.00 -0.453 OA ATOM 50 C LIG 1 -21.503 3.514 0.651 0.00 0.00 +0.166 A ATOM 51 C LIG 1 -20.914 4.228 1.673 0.00 0.00 +0.050 A ATOM 52 C LIG 1 -19.668 4.813 1.423 0.00 0.00 +0.009 A ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 38 40 BRANCH 37 53 ATOM 53 C LIG 1 -15.269 1.954 -1.124 0.00 0.00 +0.108 C BRANCH 53 54 ATOM 54 C LIG 1 -16.305 1.128 -0.355 0.00 0.00 +0.020 C BRANCH 54 55 ATOM 55 C LIG 1 -15.977 -0.361 -0.185 0.00 0.00 +0.016 C BRANCH 55 56 ATOM 56 C LIG 1 -15.699 -1.138 -1.473 0.00 0.00 +0.078 C BRANCH 56 57 ATOM 57 N LIG 1 -16.752 -0.960 -2.464 0.00 0.00 -0.330 NA ATOM 58 H LIG 1 -16.572 -1.557 -3.268 0.00 0.00 +0.118 HD ATOM 59 H LIG 1 -17.646 -1.256 -2.072 0.00 0.00 +0.118 HD ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 37 53 ENDBRANCH 36 37 ENDBRANCH 34 36 BRANCH 33 60 ATOM 60 C LIG 1 -12.340 -0.017 3.560 0.00 0.00 +0.111 C BRANCH 60 61 ATOM 61 C LIG 1 -13.142 -1.223 4.087 0.00 0.00 +0.000 C ATOM 62 C LIG 1 -12.759 -1.500 5.542 0.00 0.00 +0.009 C ATOM 63 C LIG 1 -14.651 -1.009 3.978 0.00 0.00 +0.009 C ENDBRANCH 60 61 ENDBRANCH 33 60 ENDBRANCH 32 33 ENDBRANCH 30 32 BRANCH 29 64 ATOM 64 C LIG 1 -9.676 -2.514 0.068 0.00 0.00 +0.143 C BRANCH 64 65 ATOM 65 C LIG 1 -10.935 -3.168 -0.456 0.00 0.00 -0.026 A ATOM 66 C LIG 1 -11.483 -2.831 -1.703 0.00 0.00 +0.054 A ATOM 67 C LIG 1 -12.588 -3.531 -2.145 0.00 0.00 +0.167 A ATOM 68 O LIG 1 -13.229 -3.340 -3.329 0.00 0.00 -0.453 OA ATOM 69 C LIG 1 -14.247 -4.358 -3.256 0.00 0.00 +0.466 C ATOM 70 O LIG 1 -14.231 -5.096 -2.017 0.00 0.00 -0.453 OA ATOM 71 C LIG 1 -13.159 -4.533 -1.399 0.00 0.00 +0.166 A ATOM 72 C LIG 1 -12.659 -4.894 -0.170 0.00 0.00 +0.050 A ATOM 73 C LIG 1 -11.531 -4.210 0.297 0.00 0.00 +0.009 A ENDBRANCH 64 65 ENDBRANCH 29 64 ENDBRANCH 28 29 ENDBRANCH 26 28 BRANCH 25 74 ATOM 74 C LIG 1 -7.221 -1.056 -4.250 0.00 0.00 +0.108 C BRANCH 74 75 ATOM 75 C LIG 1 -7.336 -2.536 -4.640 0.00 0.00 +0.020 C BRANCH 75 76 ATOM 76 C LIG 1 -8.652 -3.180 -4.183 0.00 0.00 +0.016 C BRANCH 76 77 ATOM 77 C LIG 1 -8.900 -4.568 -4.778 0.00 0.00 +0.078 C BRANCH 77 78 ATOM 78 N LIG 1 -7.939 -5.563 -4.315 0.00 0.00 -0.330 NA ATOM 79 H LIG 1 -6.991 -5.265 -4.525 0.00 0.00 +0.118 HD ATOM 80 H LIG 1 -8.093 -6.440 -4.810 0.00 0.00 +0.118 HD ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 25 74 ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 10 11 ENDBRANCH 2 10 BRANCH 1 81 ATOM 81 C LIG 1 -1.153 0.259 -2.051 0.00 0.00 +0.108 C BRANCH 81 82 ATOM 82 C LIG 1 -0.043 -0.791 -2.148 0.00 0.00 +0.021 C BRANCH 82 83 ATOM 83 C LIG 1 1.194 -0.518 -1.285 0.00 0.00 +0.025 C BRANCH 83 84 ATOM 84 C LIG 1 1.082 -1.089 0.127 0.00 0.00 +0.145 C BRANCH 84 88 ATOM 85 C LIG 1 3.838 -0.279 2.266 0.00 0.00 +0.097 A ATOM 86 N LIG 1 4.238 -1.448 1.664 0.00 0.00 -0.133 NA ATOM 87 N LIG 1 3.281 -1.835 0.829 0.00 0.00 -0.065 NA ATOM 88 N LIG 1 2.299 -0.917 0.893 0.00 0.00 -0.251 N ATOM 89 C LIG 1 2.587 0.059 1.793 0.00 0.00 +0.134 A BRANCH 85 90 ATOM 90 C LIG 1 4.655 0.390 3.311 0.00 0.00 +0.140 C BRANCH 90 91 ATOM 91 N LIG 1 5.801 1.144 2.778 0.00 0.00 -0.303 NA ATOM 92 H LIG 1 6.337 1.459 3.585 0.00 0.00 +0.123 HD BRANCH 91 93 ATOM 93 C LIG 1 5.401 2.354 2.028 0.00 0.00 +0.178 C BRANCH 93 95 ATOM 94 N LIG 1 6.123 1.660 -0.298 0.00 0.00 -0.291 N ATOM 95 C LIG 1 5.098 2.096 0.543 0.00 0.00 +0.230 C ATOM 96 O LIG 1 3.966 2.346 0.110 0.00 0.00 -0.274 OA BRANCH 94 97 ATOM 97 C LIG 1 5.813 1.463 -1.710 0.00 0.00 +0.111 C BRANCH 97 98 ATOM 98 C LIG 1 5.039 0.161 -1.993 0.00 0.00 +0.000 C ATOM 99 C LIG 1 5.862 -1.095 -1.704 0.00 0.00 +0.009 C ATOM 100 C LIG 1 4.562 0.143 -3.446 0.00 0.00 +0.009 C ENDBRANCH 97 98 ENDBRANCH 94 97 BRANCH 94 101 ATOM 101 C LIG 1 7.429 1.180 0.180 0.00 0.00 +0.203 C BRANCH 101 103 ATOM 102 N LIG 1 9.449 1.955 1.486 0.00 0.00 -0.284 N ATOM 103 C LIG 1 8.349 2.306 0.700 0.00 0.00 +0.234 C ATOM 104 O LIG 1 8.125 3.485 0.408 0.00 0.00 -0.274 OA BRANCH 102 105 ATOM 105 C LIG 1 9.744 0.581 1.899 0.00 0.00 +0.182 C BRANCH 105 106 ATOM 106 C LIG 1 10.207 -0.256 0.754 0.00 0.00 +0.122 A ATOM 107 O LIG 1 10.646 0.380 -0.374 0.00 0.00 -0.466 OA ATOM 108 C LIG 1 10.982 -0.581 -1.272 0.00 0.00 +0.195 A ATOM 109 C LIG 1 10.778 -1.830 -0.737 0.00 0.00 +0.041 A ATOM 110 C LIG 1 10.279 -1.622 0.572 0.00 0.00 +0.046 A ENDBRANCH 105 106 ENDBRANCH 102 105 BRANCH 102 111 ATOM 111 C LIG 1 10.149 3.035 2.191 0.00 0.00 +0.204 C BRANCH 111 113 ATOM 112 N LIG 1 12.462 3.196 1.168 0.00 0.00 -0.284 N ATOM 113 C LIG 1 11.681 2.912 2.283 0.00 0.00 +0.234 C ATOM 114 O LIG 1 12.187 2.511 3.338 0.00 0.00 -0.274 OA BRANCH 112 115 ATOM 115 C LIG 1 13.898 3.400 1.407 0.00 0.00 +0.204 C BRANCH 115 117 ATOM 116 N LIG 1 14.745 0.987 1.499 0.00 0.00 -0.284 N ATOM 117 C LIG 1 14.756 2.272 2.021 0.00 0.00 +0.234 C ATOM 118 O LIG 1 15.547 2.570 2.928 0.00 0.00 -0.274 OA BRANCH 116 119 ATOM 119 C LIG 1 15.444 -0.060 2.252 0.00 0.00 +0.204 C BRANCH 119 121 ATOM 120 N LIG 1 17.820 -0.582 1.572 0.00 0.00 -0.288 N ATOM 121 C LIG 1 16.475 -0.909 1.486 0.00 0.00 +0.234 C ATOM 122 O LIG 1 16.090 -1.875 0.817 0.00 0.00 -0.274 OA BRANCH 120 123 ATOM 123 C LIG 1 18.323 0.704 2.043 0.00 0.00 +0.135 C BRANCH 123 125 ATOM 124 C LIG 1 20.113 0.660 3.812 0.00 0.00 +0.005 C ATOM 125 C LIG 1 18.829 0.537 3.444 0.00 0.00 -0.016 C ENDBRANCH 123 125 ENDBRANCH 120 123 BRANCH 120 126 ATOM 126 C LIG 1 18.795 -1.470 0.928 0.00 0.00 +0.204 C BRANCH 126 127 ATOM 127 C LIG 1 19.136 -1.053 -0.514 0.00 0.00 +0.233 C ATOM 128 N LIG 1 20.032 -1.843 -1.228 0.00 0.00 -0.291 N ATOM 129 O LIG 1 18.665 -0.030 -1.023 0.00 0.00 -0.274 OA BRANCH 128 130 ATOM 130 C LIG 1 20.852 -2.913 -0.648 0.00 0.00 +0.111 C BRANCH 130 131 ATOM 131 C LIG 1 22.338 -2.539 -0.487 0.00 0.00 +0.000 C ATOM 132 C LIG 1 22.542 -1.388 0.500 0.00 0.00 +0.009 C ATOM 133 C LIG 1 23.135 -3.761 -0.025 0.00 0.00 +0.009 C ENDBRANCH 130 131 ENDBRANCH 128 130 BRANCH 128 134 ATOM 134 C LIG 1 20.237 -1.538 -2.653 0.00 0.00 +0.203 C BRANCH 134 135 ATOM 135 C LIG 1 21.215 -0.393 -2.945 0.00 0.00 +0.228 C ATOM 136 O LIG 1 22.062 -0.446 -3.830 0.00 0.00 -0.274 OA ATOM 137 N LIG 1 21.022 0.758 -2.239 0.00 0.00 -0.328 N ATOM 138 H LIG 1 20.140 0.896 -1.744 0.00 0.00 +0.145 HD ATOM 139 H LIG 1 21.542 1.575 -2.522 0.00 0.00 +0.145 HD ENDBRANCH 134 135 ENDBRANCH 128 134 ENDBRANCH 126 127 ENDBRANCH 120 126 ENDBRANCH 119 121 ENDBRANCH 116 119 BRANCH 116 140 ATOM 140 C LIG 1 13.993 0.570 0.317 0.00 0.00 +0.182 C BRANCH 140 141 ATOM 141 C LIG 1 14.753 0.859 -0.929 0.00 0.00 +0.122 A ATOM 142 O LIG 1 14.638 2.116 -1.450 0.00 0.00 -0.466 OA ATOM 143 C LIG 1 15.403 2.158 -2.570 0.00 0.00 +0.195 A ATOM 144 C LIG 1 16.008 0.946 -2.784 0.00 0.00 +0.041 A ATOM 145 C LIG 1 15.568 0.097 -1.739 0.00 0.00 +0.046 A ENDBRANCH 140 141 ENDBRANCH 116 140 ENDBRANCH 115 117 ENDBRANCH 112 115 BRANCH 112 146 ATOM 146 C LIG 1 11.908 3.824 -0.035 0.00 0.00 +0.182 C BRANCH 146 147 ATOM 147 C LIG 1 12.009 5.309 0.044 0.00 0.00 +0.122 A ATOM 148 O LIG 1 11.456 5.918 1.134 0.00 0.00 -0.466 OA ATOM 149 C LIG 1 11.672 7.251 0.998 0.00 0.00 +0.195 A ATOM 150 C LIG 1 12.358 7.512 -0.165 0.00 0.00 +0.041 A ATOM 151 C LIG 1 12.575 6.258 -0.784 0.00 0.00 +0.046 A ENDBRANCH 146 147 ENDBRANCH 112 146 ENDBRANCH 111 113 ENDBRANCH 102 111 ENDBRANCH 101 103 ENDBRANCH 94 101 ENDBRANCH 93 95 ENDBRANCH 91 93 ENDBRANCH 90 91 ENDBRANCH 85 90 ENDBRANCH 84 88 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 1 81 TORSDOF 65