REMARK Name = BDB061506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.328 -1.510 -0.452 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -3.941 -1.241 0.181 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -2.956 -1.859 -0.235 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -3.720 -0.275 1.111 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -2.757 -0.261 1.438 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.561 0.845 1.546 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -3.624 2.054 1.808 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -3.519 2.572 2.924 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -2.881 2.598 0.806 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -2.428 3.438 1.132 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.940 2.383 -0.642 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -1.629 2.531 -1.463 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -1.597 2.154 -2.642 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.462 3.013 -0.943 0.00 0.00 -0.302 N ATOM 15 H LIG 1 0.242 2.956 -1.671 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.302 4.204 -0.090 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.367 5.349 -0.885 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -0.139 6.478 -0.825 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.497 5.127 -1.651 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.627 4.193 -1.419 0.00 0.00 +0.162 C ATOM 21 C LIG 1 3.329 4.251 -2.777 0.00 0.00 +0.033 C ATOM 22 C LIG 1 3.228 5.724 -3.163 0.00 0.00 +0.021 C ATOM 23 C LIG 1 3.495 4.733 -0.255 0.00 0.00 +0.234 C ATOM 24 O LIG 1 3.123 5.693 0.430 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 4.666 4.181 0.132 0.00 0.00 -0.302 N ATOM 26 H LIG 1 4.938 4.577 1.025 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 5.500 3.054 -0.328 0.00 0.00 +0.159 C ATOM 28 C LIG 1 5.015 1.725 0.307 0.00 0.00 +0.234 C ATOM 29 O LIG 1 4.141 1.713 1.179 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 5.558 0.524 -0.070 0.00 0.00 -0.302 N ATOM 31 H LIG 1 4.967 -0.232 0.273 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 6.442 0.226 -1.207 0.00 0.00 +0.169 C ATOM 33 C LIG 1 5.957 -0.962 -2.062 0.00 0.00 +0.234 C ATOM 34 O LIG 1 5.832 -0.807 -3.284 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 5.769 -2.231 -1.618 0.00 0.00 -0.302 N ATOM 36 H LIG 1 5.446 -2.784 -2.405 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 5.541 -2.905 -0.325 0.00 0.00 +0.159 C ATOM 38 C LIG 1 4.123 -2.606 0.188 0.00 0.00 +0.234 C ATOM 39 O LIG 1 3.626 -1.485 0.062 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 3.406 -3.567 0.834 0.00 0.00 -0.305 N ATOM 41 H LIG 1 2.500 -3.243 1.154 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 3.809 -4.921 1.196 0.00 0.00 +0.200 C ATOM 43 C LIG 1 3.781 -5.886 0.008 0.00 0.00 +0.231 C ATOM 44 O LIG 1 4.829 -6.303 -0.488 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 2.592 -6.253 -0.546 0.00 0.00 -0.305 N ATOM 46 H LIG 1 2.687 -6.966 -1.263 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 1.264 -6.095 0.024 0.00 0.00 +0.200 C ATOM 48 C LIG 1 0.982 -7.236 1.004 0.00 0.00 +0.231 C ATOM 49 O LIG 1 1.773 -7.490 1.919 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 -0.121 -8.021 0.884 0.00 0.00 -0.302 N ATOM 51 H LIG 1 -0.164 -8.718 1.621 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 -1.256 -7.984 -0.050 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -2.070 -6.682 -0.059 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -2.696 -6.228 1.593 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -2.813 -4.438 1.316 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -3.464 -3.737 2.490 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -2.817 -3.401 3.483 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -4.791 -3.425 2.450 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -5.112 -2.989 3.309 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -5.820 -3.836 1.491 0.00 0.00 +0.159 C ATOM 61 C LIG 1 -6.768 -2.625 1.331 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -7.809 -2.513 1.980 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 1.886 6.161 -2.599 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -6.412 -1.578 0.523 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -7.118 -0.848 0.511 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 -0.824 -8.366 -1.481 0.00 0.00 +0.232 C ATOM 67 O LIG 1 0.337 -8.342 -1.882 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -1.831 -8.693 -2.342 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -2.761 -8.938 -2.034 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -1.553 -9.007 -3.266 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 27 71 ATOM 71 C LIG 1 6.949 3.376 0.084 0.00 0.00 +0.032 C BRANCH 71 72 ATOM 72 C LIG 1 7.533 4.552 -0.712 0.00 0.00 +0.003 C BRANCH 72 73 ATOM 73 C LIG 1 8.826 5.102 -0.107 0.00 0.00 +0.015 C BRANCH 73 74 ATOM 74 C LIG 1 10.033 4.161 -0.132 0.00 0.00 +0.077 C BRANCH 74 75 ATOM 75 N LIG 1 10.487 3.847 -1.478 0.00 0.00 -0.330 NA ATOM 76 H LIG 1 10.502 4.684 -2.055 0.00 0.00 +0.118 HD ATOM 77 H LIG 1 9.835 3.203 -1.938 0.00 0.00 +0.118 HD ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 27 71 BRANCH 60 78 ATOM 78 C LIG 1 -6.558 -5.069 2.037 0.00 0.00 +0.036 C BRANCH 78 79 ATOM 79 C LIG 1 -7.570 -5.667 1.053 0.00 0.00 +0.037 C BRANCH 79 80 ATOM 80 C LIG 1 -6.930 -6.350 -0.129 0.00 0.00 -0.047 A ATOM 81 C LIG 1 -6.953 -5.756 -1.396 0.00 0.00 +0.003 A ATOM 82 C LIG 1 -6.384 -6.408 -2.493 0.00 0.00 +0.000 A ATOM 83 C LIG 1 -5.800 -7.665 -2.335 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -5.771 -8.262 -1.078 0.00 0.00 +0.000 A ATOM 85 C LIG 1 -6.324 -7.605 0.022 0.00 0.00 +0.003 A ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 60 78 BRANCH 37 86 ATOM 86 C LIG 1 6.594 -2.715 0.765 0.00 0.00 +0.033 C BRANCH 86 87 ATOM 87 C LIG 1 7.888 -3.470 0.442 0.00 0.00 +0.023 C BRANCH 87 88 ATOM 88 C LIG 1 9.009 -3.071 1.396 0.00 0.00 +0.115 C BRANCH 88 89 ATOM 89 N LIG 1 10.274 -3.621 0.927 0.00 0.00 -0.356 N ATOM 90 H LIG 1 10.235 -4.630 0.829 0.00 0.00 +0.162 HD BRANCH 89 91 ATOM 91 C LIG 1 11.434 -3.231 1.512 0.00 0.00 +0.188 C ATOM 92 N LIG 1 11.546 -2.227 2.296 0.00 0.00 -0.269 NA ATOM 93 H LIG 1 12.507 -2.157 2.638 0.00 0.00 +0.190 HD BRANCH 91 94 ATOM 94 N LIG 1 12.459 -4.029 1.168 0.00 0.00 -0.370 N ATOM 95 H LIG 1 12.421 -4.324 0.200 0.00 0.00 +0.159 HD ATOM 96 H LIG 1 13.379 -3.679 1.406 0.00 0.00 +0.159 HD ENDBRANCH 91 94 ENDBRANCH 89 91 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 37 86 BRANCH 32 97 ATOM 97 C LIG 1 7.899 -0.029 -0.783 0.00 0.00 +0.152 C BRANCH 97 98 ATOM 98 C LIG 1 8.887 0.693 -1.659 0.00 0.00 +0.307 C ATOM 99 O LIG 1 8.612 1.609 -2.420 0.00 0.00 -0.251 OA BRANCH 98 100 ATOM 100 O LIG 1 10.158 0.262 -1.483 0.00 0.00 -0.481 OA ATOM 101 H LIG 1 10.280 -0.435 -0.807 0.00 0.00 +0.295 HD ENDBRANCH 98 100 ENDBRANCH 97 98 ENDBRANCH 32 97 BRANCH 16 102 ATOM 102 C LIG 1 0.386 3.844 1.226 0.00 0.00 +0.033 C BRANCH 102 103 ATOM 103 C LIG 1 0.503 4.973 2.262 0.00 0.00 +0.023 C BRANCH 103 104 ATOM 104 C LIG 1 -0.811 5.655 2.648 0.00 0.00 +0.115 C BRANCH 104 105 ATOM 105 N LIG 1 -0.903 6.971 2.031 0.00 0.00 -0.356 N ATOM 106 H LIG 1 -0.719 6.975 1.026 0.00 0.00 +0.162 HD BRANCH 105 107 ATOM 107 C LIG 1 -1.913 7.812 2.355 0.00 0.00 +0.188 C ATOM 108 N LIG 1 -2.921 7.505 3.081 0.00 0.00 -0.269 NA ATOM 109 H LIG 1 -3.538 8.317 3.157 0.00 0.00 +0.190 HD BRANCH 107 110 ATOM 110 N LIG 1 -1.735 9.027 1.800 0.00 0.00 -0.370 N ATOM 111 H LIG 1 -0.751 9.224 1.649 0.00 0.00 +0.159 HD ATOM 112 H LIG 1 -2.191 9.787 2.285 0.00 0.00 +0.159 HD ENDBRANCH 107 110 ENDBRANCH 105 107 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 16 102 BRANCH 11 113 ATOM 113 C LIG 1 -4.089 3.156 -1.317 0.00 0.00 +0.067 C BRANCH 113 114 ATOM 114 C LIG 1 -3.924 4.657 -1.311 0.00 0.00 -0.045 A ATOM 115 C LIG 1 -3.384 5.316 -2.425 0.00 0.00 +0.004 A ATOM 116 C LIG 1 -3.225 6.699 -2.416 0.00 0.00 +0.000 A ATOM 117 C LIG 1 -3.607 7.440 -1.299 0.00 0.00 +0.000 A ATOM 118 C LIG 1 -4.143 6.793 -0.191 0.00 0.00 +0.000 A ATOM 119 C LIG 1 -4.297 5.409 -0.192 0.00 0.00 +0.004 A ENDBRANCH 113 114 ENDBRANCH 11 113 BRANCH 6 120 ATOM 120 C LIG 1 -5.368 0.473 2.806 0.00 0.00 +0.033 C BRANCH 120 121 ATOM 121 C LIG 1 -6.766 1.104 2.829 0.00 0.00 +0.023 C BRANCH 121 122 ATOM 122 C LIG 1 -6.789 2.612 3.080 0.00 0.00 +0.115 C BRANCH 122 123 ATOM 123 N LIG 1 -8.086 3.152 2.705 0.00 0.00 -0.356 N ATOM 124 H LIG 1 -8.855 2.679 3.174 0.00 0.00 +0.162 HD BRANCH 123 125 ATOM 125 C LIG 1 -8.446 3.438 1.434 0.00 0.00 +0.188 C ATOM 126 N LIG 1 -9.611 3.129 0.997 0.00 0.00 -0.269 NA ATOM 127 H LIG 1 -9.710 3.430 0.025 0.00 0.00 +0.190 HD BRANCH 125 128 ATOM 128 N LIG 1 -7.519 4.088 0.705 0.00 0.00 -0.370 N ATOM 129 H LIG 1 -7.895 4.583 -0.095 0.00 0.00 +0.159 HD ATOM 130 H LIG 1 -7.004 4.744 1.287 0.00 0.00 +0.159 HD ENDBRANCH 125 128 ENDBRANCH 123 125 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 6 120 BRANCH 1 131 ATOM 131 C LIG 1 -5.622 -0.484 -1.563 0.00 0.00 +0.034 C BRANCH 131 133 ATOM 132 C LIG 1 -7.921 -1.387 -2.267 0.00 0.00 +0.007 C ATOM 133 C LIG 1 -6.522 -0.972 -2.720 0.00 0.00 -0.015 C ATOM 134 C LIG 1 -5.870 -2.091 -3.531 0.00 0.00 +0.007 C ENDBRANCH 131 133 ENDBRANCH 1 131 TORSDOF 34