REMARK Name = BDB062990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.180 -0.253 -0.644 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.315 -0.155 -0.467 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.932 0.318 -0.123 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.001 1.292 0.172 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.489 -1.174 -1.133 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.476 0.657 0.141 0.00 0.00 +0.156 C ATOM 7 C LIG 1 1.619 0.323 1.620 0.00 0.00 +0.038 C BRANCH 6 9 ATOM 8 C LIG 1 3.147 1.085 -1.628 0.00 0.00 +0.234 C ATOM 9 N LIG 1 2.707 0.338 -0.559 0.00 0.00 -0.303 N ATOM 10 H LIG 1 3.004 -0.629 -0.557 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 2.566 2.097 -2.018 0.00 0.00 -0.274 OA BRANCH 8 14 ATOM 12 C LIG 1 5.893 -0.219 -0.560 0.00 0.00 +0.237 C ATOM 13 N LIG 1 5.072 -0.555 -1.613 0.00 0.00 -0.288 N ATOM 14 C LIG 1 4.381 0.514 -2.357 0.00 0.00 +0.162 C ATOM 15 C LIG 1 3.983 -0.138 -3.685 0.00 0.00 +0.033 C ATOM 16 C LIG 1 3.953 -1.630 -3.365 0.00 0.00 +0.021 C ATOM 17 C LIG 1 5.108 -1.785 -2.389 0.00 0.00 +0.109 C ATOM 18 O LIG 1 5.913 0.936 -0.113 0.00 0.00 -0.274 OA BRANCH 12 19 ATOM 19 C LIG 1 6.782 -1.306 0.092 0.00 0.00 +0.162 C BRANCH 19 21 ATOM 20 C LIG 1 9.236 -0.814 -0.004 0.00 0.00 +0.234 C ATOM 21 N LIG 1 7.974 -0.538 0.470 0.00 0.00 -0.302 N ATOM 22 H LIG 1 7.780 0.400 0.818 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 9.511 -1.858 -0.592 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 10.269 0.302 0.284 0.00 0.00 +0.161 C BRANCH 24 26 ATOM 25 C LIG 1 12.569 -0.298 1.014 0.00 0.00 +0.234 C ATOM 26 N LIG 1 11.604 -0.220 0.044 0.00 0.00 -0.302 N ATOM 27 H LIG 1 11.733 -0.774 -0.804 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 12.438 0.183 2.139 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 13.843 -1.052 0.577 0.00 0.00 +0.159 C BRANCH 29 31 ATOM 30 C LIG 1 15.608 0.662 0.547 0.00 0.00 +0.236 C ATOM 31 N LIG 1 14.963 -0.361 1.212 0.00 0.00 -0.302 N ATOM 32 H LIG 1 14.864 -0.210 2.220 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 15.544 0.809 -0.675 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 CA LIG 1 16.461 1.589 1.440 0.00 0.00 +0.184 C BRANCH 34 37 ATOM 35 C LIG 1 18.615 4.309 -0.118 0.00 0.00 +0.109 C ATOM 36 C LIG 1 18.039 3.448 0.974 0.00 0.00 +0.211 C ATOM 37 N LIG 1 17.044 2.601 0.557 0.00 0.00 -0.302 N ATOM 38 H LIG 1 16.906 2.445 -0.436 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 18.431 3.517 2.133 0.00 0.00 -0.276 OA ENDBRANCH 34 37 BRANCH 34 40 ATOM 40 C LIG 1 15.588 2.198 2.548 0.00 0.00 +0.187 C BRANCH 40 41 ATOM 41 O LIG 1 15.261 1.197 3.522 0.00 0.00 -0.393 OA ATOM 42 H LIG 1 14.743 1.648 4.212 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 34 40 ENDBRANCH 30 34 ENDBRANCH 29 31 BRANCH 29 43 ATOM 43 C LIG 1 13.802 -2.519 1.013 0.00 0.00 +0.033 C BRANCH 43 44 ATOM 44 C LIG 1 12.722 -3.397 0.360 0.00 0.00 +0.023 C BRANCH 44 45 ATOM 45 C LIG 1 12.814 -3.488 -1.166 0.00 0.00 +0.115 C BRANCH 45 46 ATOM 46 N LIG 1 12.106 -2.370 -1.779 0.00 0.00 -0.356 N ATOM 47 H LIG 1 11.088 -2.474 -1.634 0.00 0.00 +0.162 HD BRANCH 46 48 ATOM 48 C LIG 1 12.303 -1.994 -3.062 0.00 0.00 +0.188 C ATOM 49 N LIG 1 11.302 -1.725 -3.817 0.00 0.00 -0.269 NA ATOM 50 H LIG 1 11.636 -1.461 -4.744 0.00 0.00 +0.190 HD BRANCH 48 51 ATOM 51 N LIG 1 13.583 -1.877 -3.454 0.00 0.00 -0.370 N ATOM 52 H LIG 1 13.724 -1.353 -4.308 0.00 0.00 +0.159 HD ATOM 53 H LIG 1 14.196 -1.530 -2.724 0.00 0.00 +0.159 HD ENDBRANCH 48 51 ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 29 43 ENDBRANCH 25 29 ENDBRANCH 24 26 BRANCH 24 54 ATOM 54 C LIG 1 9.993 1.583 -0.536 0.00 0.00 +0.012 C ATOM 55 C LIG 1 10.202 1.388 -2.042 0.00 0.00 +0.009 C ATOM 56 C LIG 1 10.854 2.748 -0.034 0.00 0.00 +0.009 C ENDBRANCH 24 54 ENDBRANCH 20 24 ENDBRANCH 19 21 BRANCH 19 57 ATOM 57 C LIG 1 6.127 -1.925 1.351 0.00 0.00 +0.012 C ATOM 58 C LIG 1 7.131 -2.782 2.139 0.00 0.00 +0.009 C ATOM 59 C LIG 1 4.908 -2.786 1.022 0.00 0.00 +0.009 C ENDBRANCH 19 57 ENDBRANCH 12 19 ENDBRANCH 8 14 ENDBRANCH 6 9 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 60 ATOM 60 C LIG 1 -3.235 0.872 -0.506 0.00 0.00 +0.234 C ATOM 61 N LIG 1 -4.536 0.574 -0.828 0.00 0.00 -0.302 N ATOM 62 H LIG 1 -4.849 -0.397 -0.761 0.00 0.00 +0.150 HD ATOM 63 O LIG 1 -2.891 2.013 -0.175 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 -5.583 1.579 -0.608 0.00 0.00 +0.163 C BRANCH 64 65 ATOM 65 C LIG 1 -6.864 0.866 -0.137 0.00 0.00 +0.234 C ATOM 66 N LIG 1 -7.524 1.526 0.884 0.00 0.00 -0.302 N ATOM 67 H LIG 1 -7.523 2.541 0.814 0.00 0.00 +0.150 HD ATOM 68 O LIG 1 -7.256 -0.196 -0.611 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 C LIG 1 -8.647 0.887 1.555 0.00 0.00 +0.169 C BRANCH 69 70 ATOM 70 C LIG 1 -9.933 1.054 0.729 0.00 0.00 +0.234 C ATOM 71 N LIG 1 -10.878 0.079 0.951 0.00 0.00 -0.302 N ATOM 72 H LIG 1 -10.631 -0.765 1.462 0.00 0.00 +0.150 HD ATOM 73 O LIG 1 -10.145 2.027 0.009 0.00 0.00 -0.274 OA BRANCH 71 74 ATOM 74 C LIG 1 -12.174 0.067 0.271 0.00 0.00 +0.169 C BRANCH 74 75 ATOM 75 C LIG 1 -13.133 -0.739 1.174 0.00 0.00 +0.234 C ATOM 76 N LIG 1 -14.461 -0.445 1.001 0.00 0.00 -0.303 N ATOM 77 H LIG 1 -14.726 0.174 0.235 0.00 0.00 +0.149 HD ATOM 78 O LIG 1 -12.732 -1.579 1.977 0.00 0.00 -0.274 OA BRANCH 76 79 ATOM 79 C LIG 1 -15.542 -1.179 1.649 0.00 0.00 +0.156 C ATOM 80 C LIG 1 -15.935 -0.484 2.945 0.00 0.00 +0.038 C BRANCH 79 81 ATOM 81 C LIG 1 -16.710 -1.262 0.636 0.00 0.00 +0.234 C ATOM 82 N LIG 1 -17.841 -1.885 1.101 0.00 0.00 -0.302 N ATOM 83 H LIG 1 -17.947 -2.071 2.095 0.00 0.00 +0.150 HD ATOM 84 O LIG 1 -16.617 -0.840 -0.519 0.00 0.00 -0.274 OA BRANCH 82 85 ATOM 85 C LIG 1 -19.076 -1.976 0.311 0.00 0.00 +0.169 C BRANCH 85 86 ATOM 86 C LIG 1 -20.226 -1.840 1.334 0.00 0.00 +0.231 C ATOM 87 O LIG 1 -20.039 -1.916 2.549 0.00 0.00 -0.274 OA ATOM 88 N LIG 1 -21.474 -1.641 0.831 0.00 0.00 -0.328 N ATOM 89 H LIG 1 -21.672 -1.661 -0.172 0.00 0.00 +0.145 HD ATOM 90 H LIG 1 -22.256 -1.567 1.468 0.00 0.00 +0.145 HD ENDBRANCH 85 86 BRANCH 85 91 ATOM 91 C LIG 1 -19.131 -3.320 -0.414 0.00 0.00 +0.152 C BRANCH 91 92 ATOM 92 C LIG 1 -20.163 -3.328 -1.510 0.00 0.00 +0.307 C ATOM 93 O LIG 1 -20.972 -2.434 -1.715 0.00 0.00 -0.251 OA BRANCH 92 94 ATOM 94 O LIG 1 -20.147 -4.469 -2.237 0.00 0.00 -0.481 OA ATOM 95 H LIG 1 -19.444 -5.101 -1.984 0.00 0.00 +0.295 HD ENDBRANCH 92 94 ENDBRANCH 91 92 ENDBRANCH 85 91 ENDBRANCH 82 85 ENDBRANCH 79 81 ENDBRANCH 76 79 ENDBRANCH 74 75 BRANCH 74 96 ATOM 96 C LIG 1 -12.060 -0.545 -1.124 0.00 0.00 +0.152 C BRANCH 96 97 ATOM 97 C LIG 1 -13.375 -0.700 -1.834 0.00 0.00 +0.307 C ATOM 98 O LIG 1 -13.679 -1.627 -2.568 0.00 0.00 -0.251 OA BRANCH 97 99 ATOM 99 O LIG 1 -14.235 0.314 -1.617 0.00 0.00 -0.481 OA ATOM 100 H LIG 1 -15.068 0.025 -2.064 0.00 0.00 +0.295 HD ENDBRANCH 97 99 ENDBRANCH 96 97 ENDBRANCH 74 96 ENDBRANCH 71 74 ENDBRANCH 69 70 BRANCH 69 101 ATOM 101 C LIG 1 -8.890 1.506 2.932 0.00 0.00 +0.152 C BRANCH 101 102 ATOM 102 C LIG 1 -7.877 1.043 3.949 0.00 0.00 +0.307 C ATOM 103 O LIG 1 -7.142 0.075 3.842 0.00 0.00 -0.251 OA BRANCH 102 104 ATOM 104 O LIG 1 -7.892 1.807 5.069 0.00 0.00 -0.481 OA ATOM 105 H LIG 1 -8.529 2.547 5.054 0.00 0.00 +0.295 HD ENDBRANCH 102 104 ENDBRANCH 101 102 ENDBRANCH 69 101 ENDBRANCH 66 69 ENDBRANCH 64 65 BRANCH 64 106 ATOM 106 C LIG 1 -5.854 2.398 -1.874 0.00 0.00 +0.067 C BRANCH 106 107 ATOM 107 C LIG 1 -6.512 3.723 -1.562 0.00 0.00 -0.045 A ATOM 108 C LIG 1 -7.900 3.876 -1.659 0.00 0.00 +0.004 A ATOM 109 C LIG 1 -8.501 5.092 -1.327 0.00 0.00 +0.000 A ATOM 110 C LIG 1 -7.720 6.165 -0.904 0.00 0.00 +0.000 A ATOM 111 C LIG 1 -6.338 6.025 -0.809 0.00 0.00 +0.000 A ATOM 112 C LIG 1 -5.735 4.808 -1.133 0.00 0.00 +0.004 A ENDBRANCH 106 107 ENDBRANCH 64 106 ENDBRANCH 61 64 ENDBRANCH 1 60 BRANCH 1 113 ATOM 113 C LIG 1 -2.503 -1.591 0.036 0.00 0.00 +0.041 C BRANCH 113 114 ATOM 114 C LIG 1 -2.788 -1.493 1.541 0.00 0.00 +0.098 C BRANCH 114 115 ATOM 115 C LIG 1 -4.247 -1.228 1.825 0.00 0.00 +0.211 C ATOM 116 O LIG 1 -5.140 -1.513 1.038 0.00 0.00 -0.276 OA ATOM 117 N LIG 1 -4.510 -0.649 3.026 0.00 0.00 -0.329 N ATOM 118 H LIG 1 -3.839 -0.626 3.780 0.00 0.00 +0.145 HD ATOM 119 H LIG 1 -5.492 -0.520 3.286 0.00 0.00 +0.145 HD ENDBRANCH 114 115 ENDBRANCH 113 114 ENDBRANCH 1 113 TORSDOF 47