REMARK Name = BDB015325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.317 2.924 -2.335 0.00 0.00 +0.248 C ATOM 2 N LIG 1 -0.180 2.526 -1.662 0.00 0.00 -0.281 N ATOM 3 H LIG 1 -0.320 2.099 -0.754 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 -1.420 3.361 -3.470 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.151 2.557 -2.115 0.00 0.00 +0.034 A ATOM 6 C LIG 1 2.116 1.986 -1.275 0.00 0.00 +0.028 A ATOM 7 C LIG 1 3.475 1.973 -1.629 0.00 0.00 -0.025 A ATOM 8 C LIG 1 4.467 1.334 -0.688 0.00 0.00 +0.144 C ATOM 9 N LIG 1 5.817 1.225 -1.240 0.00 0.00 -0.284 N ATOM 10 C LIG 1 6.263 2.407 -2.016 0.00 0.00 +0.167 C ATOM 11 C LIG 1 5.328 2.613 -3.224 0.00 0.00 +0.067 C ATOM 12 C LIG 1 6.612 0.201 -0.753 0.00 0.00 +0.238 C ATOM 13 O LIG 1 6.189 -0.575 0.113 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 3.871 2.580 -2.831 0.00 0.00 -0.040 A ATOM 15 C LIG 1 2.903 3.130 -3.682 0.00 0.00 +0.006 A ATOM 16 C LIG 1 1.550 3.117 -3.325 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 17 C LIG 1 6.344 3.700 -1.154 0.00 0.00 +0.234 C ATOM 18 N LIG 1 6.980 3.570 0.062 0.00 0.00 -0.307 N ATOM 19 H LIG 1 7.603 2.779 0.225 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 5.943 4.789 -1.558 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 7.119 4.704 0.966 0.00 0.00 +0.103 C ATOM 22 C LIG 1 7.314 4.207 2.388 0.00 0.00 -0.024 A ATOM 23 C LIG 1 8.549 4.325 3.053 0.00 0.00 -0.042 A ATOM 24 C LIG 1 8.666 3.860 4.374 0.00 0.00 +0.004 A ATOM 25 C LIG 1 7.584 3.267 5.021 0.00 0.00 +0.000 A ATOM 26 C LIG 1 6.368 3.132 4.359 0.00 0.00 +0.000 A ATOM 27 C LIG 1 9.735 5.003 2.412 0.00 0.00 +0.035 C ATOM 28 C LIG 1 9.612 5.149 0.899 0.00 0.00 +0.007 C ATOM 29 C LIG 1 6.233 3.598 3.051 0.00 0.00 +0.006 A ATOM 30 C LIG 1 8.231 5.667 0.518 0.00 0.00 +0.027 C ENDBRANCH 18 21 ENDBRANCH 10 17 BRANCH 12 31 ATOM 31 C LIG 1 8.046 -0.016 -1.303 0.00 0.00 +0.175 C BRANCH 31 32 ATOM 32 N LIG 1 8.814 -0.430 -0.117 0.00 0.00 -0.302 N ATOM 33 H LIG 1 8.482 -1.287 0.316 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 9.220 0.540 0.780 0.00 0.00 +0.230 C ATOM 35 O LIG 1 9.082 1.739 0.542 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 9.822 -0.015 2.089 0.00 0.00 +0.137 C ATOM 37 C LIG 1 8.692 -0.471 3.008 0.00 0.00 +0.034 C BRANCH 36 38 ATOM 38 N LIG 1 10.615 1.017 2.789 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 10.047 1.871 2.813 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 11.871 1.306 2.111 0.00 0.00 +0.101 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 41 ATOM 41 C LIG 1 8.102 -1.056 -2.471 0.00 0.00 +0.038 C ATOM 42 C LIG 1 7.640 -2.464 -2.061 0.00 0.00 +0.025 C ATOM 43 C LIG 1 7.211 -0.602 -3.646 0.00 0.00 +0.025 C BRANCH 41 44 ATOM 44 S LIG 1 9.823 -1.078 -3.219 0.00 0.00 -0.143 S BRANCH 44 45 ATOM 45 C LIG 1 10.785 -2.114 -2.071 0.00 0.00 +0.165 C BRANCH 45 46 ATOM 46 C LIG 1 10.846 -3.587 -2.474 0.00 0.00 +0.225 C ATOM 47 N LIG 1 11.803 -4.361 -1.814 0.00 0.00 -0.301 N ATOM 48 C LIG 1 11.964 -5.762 -2.205 0.00 0.00 +0.108 C ATOM 49 C LIG 1 13.415 -6.215 -2.085 0.00 0.00 +0.019 C ATOM 50 C LIG 1 13.970 -6.029 -0.673 0.00 0.00 +0.003 C ATOM 51 C LIG 1 13.200 -4.990 0.140 0.00 0.00 +0.019 C ATOM 52 C LIG 1 12.665 -3.864 -0.737 0.00 0.00 +0.108 C ATOM 53 O LIG 1 10.087 -4.084 -3.306 0.00 0.00 -0.275 OA ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 31 41 ENDBRANCH 12 31 ENDBRANCH 2 5 BRANCH 1 57 ATOM 54 C LIG 1 -4.678 1.911 0.081 0.00 0.00 +0.037 A ATOM 55 C LIG 1 -3.756 2.866 0.535 0.00 0.00 +0.014 A ATOM 56 C LIG 1 -2.688 3.256 -0.275 0.00 0.00 +0.014 A ATOM 57 C LIG 1 -2.547 2.688 -1.545 0.00 0.00 +0.037 A ATOM 58 C LIG 1 -3.492 1.783 -2.033 0.00 0.00 +0.014 A ATOM 59 C LIG 1 -4.556 1.389 -1.217 0.00 0.00 +0.014 A BRANCH 54 62 ATOM 60 N LIG 1 -6.743 0.688 0.551 0.00 0.00 -0.307 N ATOM 61 H LIG 1 -6.996 0.765 -0.427 0.00 0.00 +0.149 HD ATOM 62 C LIG 1 -5.660 1.368 1.060 0.00 0.00 +0.244 C ATOM 63 O LIG 1 -5.448 1.488 2.260 0.00 0.00 -0.270 OA BRANCH 60 68 ATOM 64 C LIG 1 -10.985 0.095 0.164 0.00 0.00 +0.237 C ATOM 65 N LIG 1 -9.808 -0.424 0.638 0.00 0.00 -0.287 N ATOM 66 C LIG 1 -9.180 -1.724 0.399 0.00 0.00 +0.164 C ATOM 67 C LIG 1 -7.699 -1.540 0.741 0.00 0.00 +0.055 C ATOM 68 C LIG 1 -7.570 -0.164 1.396 0.00 0.00 +0.093 C ATOM 69 C LIG 1 -8.992 0.370 1.548 0.00 0.00 +0.131 C ATOM 70 O LIG 1 -11.456 1.086 0.746 0.00 0.00 -0.274 OA BRANCH 66 71 ATOM 71 C LIG 1 -9.717 -2.844 1.316 0.00 0.00 +0.234 C ATOM 72 N LIG 1 -10.340 -2.398 2.459 0.00 0.00 -0.307 N ATOM 73 H LIG 1 -10.729 -1.464 2.433 0.00 0.00 +0.149 HD ATOM 74 O LIG 1 -9.483 -4.031 1.100 0.00 0.00 -0.274 OA BRANCH 72 75 ATOM 75 C LIG 1 -10.781 -3.296 3.507 0.00 0.00 +0.103 C ATOM 76 C LIG 1 -11.751 -2.571 4.414 0.00 0.00 -0.024 A ATOM 77 C LIG 1 -11.255 -1.745 5.438 0.00 0.00 -0.042 A ATOM 78 C LIG 1 -12.156 -1.039 6.247 0.00 0.00 +0.004 A ATOM 79 C LIG 1 -13.532 -1.165 6.051 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -14.019 -1.986 5.038 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -9.772 -1.559 5.630 0.00 0.00 +0.035 C ATOM 82 C LIG 1 -8.879 -2.682 5.091 0.00 0.00 +0.007 C ATOM 83 C LIG 1 -13.134 -2.682 4.212 0.00 0.00 +0.006 A ATOM 84 C LIG 1 -9.608 -3.807 4.351 0.00 0.00 +0.027 C ENDBRANCH 72 75 ENDBRANCH 66 71 BRANCH 64 85 ATOM 85 C LIG 1 -11.693 -0.363 -1.153 0.00 0.00 +0.164 C BRANCH 85 87 ATOM 86 C LIG 1 -9.895 0.255 -2.835 0.00 0.00 +0.230 C ATOM 87 N LIG 1 -11.165 0.355 -2.324 0.00 0.00 -0.302 N ATOM 88 H LIG 1 -11.802 1.014 -2.751 0.00 0.00 +0.150 HD ATOM 89 O LIG 1 -8.988 -0.361 -2.276 0.00 0.00 -0.274 OA BRANCH 86 90 ATOM 90 C LIG 1 -9.643 1.070 -4.138 0.00 0.00 +0.137 C ATOM 91 C LIG 1 -10.741 0.839 -5.179 0.00 0.00 +0.034 C BRANCH 90 93 ATOM 92 C LIG 1 -7.644 1.743 -5.356 0.00 0.00 +0.101 C ATOM 93 N LIG 1 -8.350 0.639 -4.718 0.00 0.00 -0.309 NA ATOM 94 H LIG 1 -7.771 0.281 -3.948 0.00 0.00 +0.122 HD ENDBRANCH 90 93 ENDBRANCH 86 90 ENDBRANCH 85 87 BRANCH 85 95 ATOM 95 C LIG 1 -12.298 -1.776 -1.450 0.00 0.00 -0.011 C ATOM 96 C LIG 1 -13.440 -1.596 -2.499 0.00 0.00 +0.013 C ATOM 97 C LIG 1 -11.347 -2.818 -2.054 0.00 0.00 +0.013 C ATOM 98 C LIG 1 -12.960 -2.358 -0.186 0.00 0.00 +0.013 C ENDBRANCH 85 95 ENDBRANCH 64 85 ENDBRANCH 60 68 ENDBRANCH 54 62 ENDBRANCH 1 57 TORSDOF 21