REMARK Name = BDB051078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 2 -0.035 -0.608 -0.034 0.00 0.00 +0.108 C ATOM 2 C UNK A 2 -0.592 -1.967 -0.629 0.00 0.00 +0.237 C ATOM 3 O UNK A 2 -1.798 -2.212 -0.704 0.00 0.00 -0.273 OA ATOM 4 N UNK A 2 0.339 -2.934 -0.927 0.00 0.00 -0.302 N ATOM 5 H UNK A 2 1.247 -2.794 -0.473 0.00 0.00 +0.150 HD ATOM 6 C UNK A 2 -0.036 -4.350 -1.040 0.00 0.00 +0.168 C ATOM 7 C UNK A 2 0.130 -4.921 0.385 0.00 0.00 +0.234 C ATOM 8 O UNK A 2 1.034 -4.537 1.131 0.00 0.00 -0.274 OA ATOM 9 N UNK A 2 -0.686 -5.901 0.848 0.00 0.00 -0.302 N ATOM 10 H UNK A 2 -0.494 -6.160 1.812 0.00 0.00 +0.150 HD ATOM 11 C UNK A 2 -1.944 -6.409 0.319 0.00 0.00 +0.159 C ATOM 12 C UNK A 2 -2.819 -6.780 1.529 0.00 0.00 +0.234 C ATOM 13 O UNK A 2 -2.316 -7.200 2.576 0.00 0.00 -0.274 OA ATOM 14 N UNK A 2 -4.184 -6.719 1.440 0.00 0.00 -0.302 N ATOM 15 H UNK A 2 -4.541 -7.053 2.334 0.00 0.00 +0.150 HD ATOM 16 C UNK A 2 -4.947 -5.510 1.000 0.00 0.00 +0.163 C ATOM 17 C UNK A 2 -5.645 -5.011 2.300 0.00 0.00 +0.234 C ATOM 18 O UNK A 2 -5.244 -5.432 3.397 0.00 0.00 -0.274 OA ATOM 19 N UNK A 2 -6.647 -4.114 2.392 0.00 0.00 -0.302 N ATOM 20 H UNK A 2 -6.824 -3.919 3.381 0.00 0.00 +0.150 HD ATOM 21 C UNK A 2 -7.602 -3.397 1.517 0.00 0.00 +0.159 C ATOM 22 C UNK A 2 -8.108 -2.197 2.385 0.00 0.00 +0.234 C ATOM 23 O UNK A 2 -7.856 -2.157 3.597 0.00 0.00 -0.274 OA ATOM 24 N UNK A 2 -8.809 -1.150 1.878 0.00 0.00 -0.302 N ATOM 25 H UNK A 2 -8.957 -0.455 2.609 0.00 0.00 +0.150 HD ATOM 26 C UNK A 2 -9.850 -1.128 0.843 0.00 0.00 +0.159 C ATOM 27 C UNK A 2 -10.158 0.341 0.486 0.00 0.00 +0.234 C ATOM 28 O UNK A 2 -10.849 1.068 1.202 0.00 0.00 -0.274 OA ATOM 29 N UNK A 2 -9.631 0.895 -0.651 0.00 0.00 -0.302 N ATOM 30 H UNK A 2 -9.947 1.856 -0.713 0.00 0.00 +0.150 HD ATOM 31 C UNK A 2 -8.231 0.704 -1.058 0.00 0.00 +0.159 C ATOM 32 C UNK A 2 -7.431 1.667 -0.148 0.00 0.00 +0.234 C ATOM 33 O UNK A 2 -6.504 1.267 0.546 0.00 0.00 -0.274 OA ATOM 34 N UNK A 2 -7.891 2.965 -0.153 0.00 0.00 -0.300 N ATOM 35 H UNK A 2 -8.424 3.304 -0.955 0.00 0.00 +0.150 HD ATOM 36 C UNK A 2 -7.564 4.008 0.849 0.00 0.00 +0.108 C ATOM 37 C UNK A 2 -7.990 3.514 2.238 0.00 0.00 +0.041 C ATOM 38 C UNK A 2 -6.069 4.392 0.754 0.00 0.00 +0.035 C ATOM 39 C UNK A 2 -5.595 5.483 1.725 0.00 0.00 +0.007 C ATOM 40 C UNK A 2 -4.083 5.730 1.655 0.00 0.00 +0.027 C ATOM 41 C UNK A 2 -3.644 6.370 0.368 0.00 0.00 -0.031 C ATOM 42 C UNK A 2 -2.378 6.624 0.006 0.00 0.00 -0.031 C ATOM 43 C UNK A 2 -1.142 6.347 0.818 0.00 0.00 +0.027 C ATOM 44 C UNK A 2 -0.709 4.874 0.861 0.00 0.00 +0.004 C ATOM 45 C UNK A 2 -0.501 4.264 -0.525 0.00 0.00 +0.000 C ATOM 46 C UNK A 2 -0.045 2.801 -0.489 0.00 0.00 +0.000 C ATOM 47 C UNK A 2 -1.033 1.875 0.227 0.00 0.00 +0.003 C ATOM 48 C UNK A 2 -1.135 0.456 -0.361 0.00 0.00 +0.035 C ATOM 49 C UNK A 2 0.084 -0.789 1.491 0.00 0.00 +0.041 C ENDROOT BRANCH 1 51 ATOM 50 C UNK A 2 2.474 -0.799 -0.387 0.00 0.00 +0.234 C ATOM 51 N UNK A 2 1.272 -0.156 -0.597 0.00 0.00 -0.300 N ATOM 52 H UNK A 2 1.363 0.838 -0.712 0.00 0.00 +0.150 HD ATOM 53 O UNK A 2 2.540 -1.965 -0.011 0.00 0.00 -0.274 OA BRANCH 50 54 ATOM 54 C UNK A 2 3.748 0.030 -0.650 0.00 0.00 +0.163 C BRANCH 54 56 ATOM 55 C UNK A 2 6.084 -0.264 0.201 0.00 0.00 +0.236 C ATOM 56 N UNK A 2 4.874 -0.784 -0.204 0.00 0.00 -0.302 N ATOM 57 H UNK A 2 4.638 -1.726 0.117 0.00 0.00 +0.150 HD ATOM 58 O UNK A 2 6.347 0.936 0.133 0.00 0.00 -0.274 OA BRANCH 55 59 ATOM 59 C UNK A 2 7.015 -1.329 0.828 0.00 0.00 +0.187 C BRANCH 59 61 ATOM 60 C UNK A 2 9.158 -1.209 -0.346 0.00 0.00 +0.234 C ATOM 61 N UNK A 2 8.430 -0.963 0.799 0.00 0.00 -0.300 N ATOM 62 H UNK A 2 8.922 -0.886 1.683 0.00 0.00 +0.150 HD ATOM 63 O UNK A 2 8.619 -1.375 -1.440 0.00 0.00 -0.274 OA BRANCH 60 64 ATOM 64 C UNK A 2 10.696 -1.255 -0.175 0.00 0.00 +0.159 C BRANCH 64 66 ATOM 65 C UNK A 2 12.408 0.374 -0.867 0.00 0.00 +0.234 C ATOM 66 N UNK A 2 11.255 0.087 -0.179 0.00 0.00 -0.302 N ATOM 67 H UNK A 2 10.749 0.839 0.291 0.00 0.00 +0.150 HD ATOM 68 O UNK A 2 13.032 -0.475 -1.511 0.00 0.00 -0.274 OA BRANCH 65 69 ATOM 69 C UNK A 2 12.925 1.822 -0.741 0.00 0.00 +0.159 C BRANCH 69 71 ATOM 70 C UNK A 2 15.297 2.566 -0.911 0.00 0.00 +0.236 C ATOM 71 N UNK A 2 14.250 1.790 -1.361 0.00 0.00 -0.302 N ATOM 72 H UNK A 2 14.433 0.957 -1.917 0.00 0.00 +0.150 HD ATOM 73 O UNK A 2 15.114 3.597 -0.273 0.00 0.00 -0.274 OA BRANCH 70 74 ATOM 74 C UNK A 2 16.680 1.968 -1.271 0.00 0.00 +0.184 C BRANCH 74 76 ATOM 75 C GLN A 1 18.313 3.213 0.126 0.00 0.00 +0.234 C ATOM 76 N UNK A 2 17.849 2.835 -1.119 0.00 0.00 -0.301 N ATOM 77 H UNK A 2 18.568 2.727 -1.834 0.00 0.00 +0.150 HD ATOM 78 O GLN A 1 17.633 3.193 1.153 0.00 0.00 -0.274 OA BRANCH 75 79 ATOM 79 CA GLN A 1 19.831 3.472 0.183 0.00 0.00 +0.159 C BRANCH 79 82 ATOM 80 C UNK A 0 20.400 6.974 1.490 0.00 0.00 +0.109 C ATOM 81 C UNK A 0 20.419 5.835 0.511 0.00 0.00 +0.211 C ATOM 82 N GLN A 1 20.065 4.623 1.050 0.00 0.00 -0.304 N ATOM 83 H GLN A 1 19.524 4.628 1.909 0.00 0.00 +0.149 HD ATOM 84 O UNK A 0 20.727 5.996 -0.665 0.00 0.00 -0.276 OA ENDBRANCH 79 82 BRANCH 79 85 ATOM 85 CB GLN A 1 20.481 2.197 0.761 0.00 0.00 +0.041 C BRANCH 85 86 ATOM 86 CG GLN A 1 21.629 1.645 -0.084 0.00 0.00 +0.098 C BRANCH 86 87 ATOM 87 CD GLN A 1 21.182 1.174 -1.451 0.00 0.00 +0.211 C ATOM 88 OE1 GLN A 1 20.127 1.499 -1.985 0.00 0.00 -0.276 OA ATOM 89 NE2 GLN A 1 22.088 0.397 -2.111 0.00 0.00 -0.329 N ATOM 90 HE21 GLN A 1 22.943 0.070 -1.686 0.00 0.00 +0.145 HD ATOM 91 HE22 GLN A 1 21.885 0.143 -3.066 0.00 0.00 +0.145 HD ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 79 85 ENDBRANCH 75 79 ENDBRANCH 74 76 BRANCH 74 92 ATOM 92 C UNK A 2 16.890 0.622 -0.546 0.00 0.00 +0.187 C BRANCH 92 93 ATOM 93 O UNK A 2 17.928 -0.149 -1.163 0.00 0.00 -0.393 OA ATOM 94 H UNK A 2 18.618 0.472 -1.484 0.00 0.00 +0.209 HD ENDBRANCH 92 93 ENDBRANCH 74 92 ENDBRANCH 70 74 ENDBRANCH 69 71 BRANCH 69 95 ATOM 95 C UNK A 2 11.997 2.850 -1.396 0.00 0.00 +0.041 C BRANCH 95 96 ATOM 96 C UNK A 2 11.691 4.029 -0.466 0.00 0.00 +0.098 C BRANCH 96 97 ATOM 97 C UNK A 2 10.804 3.622 0.692 0.00 0.00 +0.211 C ATOM 98 O UNK A 2 10.521 2.461 0.972 0.00 0.00 -0.276 OA ATOM 99 N UNK A 2 10.335 4.660 1.438 0.00 0.00 -0.329 N ATOM 100 H UNK A 2 10.641 5.614 1.305 0.00 0.00 +0.145 HD ATOM 101 H UNK A 2 9.770 4.446 2.250 0.00 0.00 +0.145 HD ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 69 95 ENDBRANCH 65 69 ENDBRANCH 64 66 BRANCH 64 102 ATOM 102 C UNK A 2 11.128 -2.044 1.072 0.00 0.00 +0.041 C BRANCH 102 103 ATOM 103 C UNK A 2 12.607 -2.442 1.049 0.00 0.00 +0.098 C BRANCH 103 104 ATOM 104 C UNK A 2 12.954 -3.319 2.232 0.00 0.00 +0.211 C ATOM 105 O UNK A 2 12.231 -3.488 3.205 0.00 0.00 -0.276 OA ATOM 106 N UNK A 2 14.185 -3.905 2.147 0.00 0.00 -0.329 N ATOM 107 H UNK A 2 14.501 -4.458 2.934 0.00 0.00 +0.145 HD ATOM 108 H UNK A 2 14.839 -3.697 1.404 0.00 0.00 +0.145 HD ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 64 102 ENDBRANCH 60 64 ENDBRANCH 59 61 BRANCH 59 109 ATOM 109 C UNK A 2 6.540 -1.708 2.249 0.00 0.00 +0.141 C ATOM 110 C UNK A 2 6.287 -0.522 3.168 0.00 0.00 +0.040 C BRANCH 109 111 ATOM 111 O UNK A 2 5.357 -2.503 2.154 0.00 0.00 -0.390 OA ATOM 112 H UNK A 2 5.129 -2.826 3.045 0.00 0.00 +0.210 HD ENDBRANCH 109 111 ENDBRANCH 59 109 ENDBRANCH 55 59 ENDBRANCH 54 56 BRANCH 54 113 ATOM 113 C UNK A 2 3.874 0.513 -2.103 0.00 0.00 +0.067 C BRANCH 113 114 ATOM 114 C UNK A 2 3.962 -0.574 -3.151 0.00 0.00 -0.045 A ATOM 115 C UNK A 2 5.210 -1.094 -3.525 0.00 0.00 +0.004 A ATOM 116 C UNK A 2 5.304 -2.063 -4.524 0.00 0.00 +0.000 A ATOM 117 C UNK A 2 4.155 -2.529 -5.160 0.00 0.00 +0.000 A ATOM 118 C UNK A 2 2.907 -2.033 -4.785 0.00 0.00 +0.000 A ATOM 119 C UNK A 2 2.811 -1.063 -3.787 0.00 0.00 +0.004 A ENDBRANCH 113 114 ENDBRANCH 54 113 ENDBRANCH 50 54 ENDBRANCH 1 51 BRANCH 36 120 ATOM 120 C UNK A 2 -8.475 5.195 0.399 0.00 0.00 +0.237 C ATOM 121 N UNK A 2 -8.736 6.178 1.313 0.00 0.00 -0.302 N ATOM 122 H UNK A 2 -8.170 6.237 2.152 0.00 0.00 +0.150 HD ATOM 123 O UNK A 2 -8.920 5.252 -0.772 0.00 0.00 -0.273 OA BRANCH 121 124 ATOM 124 C UNK A 2 -9.488 7.396 0.995 0.00 0.00 +0.159 C BRANCH 124 125 ATOM 125 C UNK A 2 -8.664 8.592 1.515 0.00 0.00 +0.234 C ATOM 126 N UNK A 2 -9.088 9.829 1.070 0.00 0.00 -0.302 N ATOM 127 H UNK A 2 -10.005 9.853 0.625 0.00 0.00 +0.150 HD ATOM 128 O UNK A 2 -7.726 8.447 2.301 0.00 0.00 -0.274 OA BRANCH 126 129 ATOM 129 C UNK A 2 -8.741 11.041 1.827 0.00 0.00 +0.167 C BRANCH 129 130 ATOM 130 C UNK A 2 -10.080 11.629 2.329 0.00 0.00 +0.231 C ATOM 131 O UNK A 2 -11.146 11.019 2.249 0.00 0.00 -0.274 OA ATOM 132 N UNK A 2 -10.037 12.841 2.954 0.00 0.00 -0.328 N ATOM 133 H UNK A 2 -9.467 13.557 2.502 0.00 0.00 +0.145 HD ATOM 134 H UNK A 2 -10.962 13.193 3.182 0.00 0.00 +0.145 HD ENDBRANCH 129 130 BRANCH 129 135 ATOM 135 C UNK A 2 -7.832 11.969 1.027 0.00 0.00 +0.127 C BRANCH 135 136 ATOM 136 C UNK A 2 -8.598 12.907 0.131 0.00 0.00 +0.213 C ATOM 137 O UNK A 2 -9.183 13.894 0.575 0.00 0.00 -0.276 OA ATOM 138 N UNK A 2 -8.636 12.587 -1.187 0.00 0.00 -0.329 N ATOM 139 H UNK A 2 -9.131 13.207 -1.816 0.00 0.00 +0.145 HD ATOM 140 H UNK A 2 -8.173 11.781 -1.593 0.00 0.00 +0.145 HD ENDBRANCH 135 136 ENDBRANCH 129 135 ENDBRANCH 126 129 ENDBRANCH 124 125 BRANCH 124 141 ATOM 141 C UNK A 2 -10.849 7.378 1.707 0.00 0.00 +0.041 C BRANCH 141 142 ATOM 142 C UNK A 2 -11.844 6.391 1.101 0.00 0.00 +0.098 C BRANCH 142 143 ATOM 143 C UNK A 2 -12.357 6.848 -0.247 0.00 0.00 +0.211 C ATOM 144 O UNK A 2 -12.005 7.873 -0.822 0.00 0.00 -0.276 OA ATOM 145 N UNK A 2 -13.281 6.011 -0.805 0.00 0.00 -0.329 N ATOM 146 H UNK A 2 -13.611 5.172 -0.345 0.00 0.00 +0.145 HD ATOM 147 H UNK A 2 -13.665 6.268 -1.704 0.00 0.00 +0.145 HD ENDBRANCH 142 143 ENDBRANCH 141 142 ENDBRANCH 124 141 ENDBRANCH 121 124 ENDBRANCH 36 120 BRANCH 6 148 ATOM 148 C UNK A 2 0.910 -5.061 -2.005 0.00 0.00 +0.127 C BRANCH 148 149 ATOM 149 C UNK A 2 0.258 -5.388 -3.330 0.00 0.00 +0.213 C ATOM 150 O UNK A 2 -0.949 -5.442 -3.537 0.00 0.00 -0.276 OA ATOM 151 N UNK A 2 1.147 -5.697 -4.321 0.00 0.00 -0.329 N ATOM 152 H UNK A 2 0.765 -5.857 -5.243 0.00 0.00 +0.145 HD ATOM 153 H UNK A 2 2.131 -5.472 -4.242 0.00 0.00 +0.145 HD ENDBRANCH 148 149 ENDBRANCH 6 148 BRANCH 11 154 ATOM 154 C UNK A 2 -1.742 -7.582 -0.656 0.00 0.00 +0.034 C BRANCH 154 155 ATOM 155 C UNK A 2 -0.972 -8.867 -0.263 0.00 0.00 -0.015 C ATOM 156 C UNK A 2 0.431 -8.642 0.294 0.00 0.00 +0.007 C ATOM 157 C UNK A 2 -1.774 -9.804 0.638 0.00 0.00 +0.007 C ENDBRANCH 154 155 ENDBRANCH 11 154 BRANCH 31 158 ATOM 158 C UNK A 2 -8.017 1.029 -2.541 0.00 0.00 +0.034 C BRANCH 158 159 ATOM 159 C UNK A 2 -8.680 0.082 -3.571 0.00 0.00 -0.015 C ATOM 160 C UNK A 2 -10.208 0.174 -3.579 0.00 0.00 +0.007 C ATOM 161 C UNK A 2 -8.230 -1.366 -3.412 0.00 0.00 +0.007 C ENDBRANCH 158 159 ENDBRANCH 31 158 BRANCH 26 162 ATOM 162 C UNK A 2 -11.150 -1.747 1.402 0.00 0.00 +0.034 C BRANCH 162 163 ATOM 163 C UNK A 2 -12.320 -1.826 0.404 0.00 0.00 -0.015 C ATOM 164 C UNK A 2 -11.976 -2.624 -0.851 0.00 0.00 +0.007 C ATOM 165 C UNK A 2 -13.538 -2.448 1.098 0.00 0.00 +0.007 C ENDBRANCH 162 163 ENDBRANCH 26 162 BRANCH 16 166 ATOM 166 C UNK A 2 -5.933 -5.851 -0.110 0.00 0.00 +0.069 C BRANCH 166 167 ATOM 167 C UNK A 2 -5.352 -6.533 -1.308 0.00 0.00 -0.020 A ATOM 168 C UNK A 2 -5.447 -7.929 -1.621 0.00 0.00 +0.003 A ATOM 169 C UNK A 2 -4.762 -8.136 -2.820 0.00 0.00 +0.047 A ATOM 170 C UNK A 2 -4.625 -9.401 -3.405 0.00 0.00 +0.026 A ATOM 171 C UNK A 2 -5.215 -10.486 -2.750 0.00 0.00 +0.002 A ATOM 172 C UNK A 2 -5.908 -10.312 -1.558 0.00 0.00 +0.001 A ATOM 173 N UNK A 2 -4.264 -6.914 -3.216 0.00 0.00 -0.360 N ATOM 174 H UNK A 2 -3.675 -6.765 -4.025 0.00 0.00 +0.165 HD ATOM 175 C UNK A 2 -6.032 -9.044 -0.984 0.00 0.00 +0.010 A ATOM 176 C UNK A 2 -4.630 -5.941 -2.326 0.00 0.00 +0.087 A ENDBRANCH 166 167 ENDBRANCH 16 166 BRANCH 21 177 ATOM 177 C UNK A 2 -8.730 -4.325 1.046 0.00 0.00 +0.033 C BRANCH 177 178 ATOM 178 C UNK A 2 -9.416 -5.142 2.149 0.00 0.00 +0.023 C BRANCH 178 179 ATOM 179 C UNK A 2 -10.484 -6.061 1.547 0.00 0.00 +0.115 C BRANCH 179 180 ATOM 180 N UNK A 2 -11.133 -6.829 2.596 0.00 0.00 -0.356 N ATOM 181 H UNK A 2 -10.456 -7.238 3.243 0.00 0.00 +0.162 HD BRANCH 180 182 ATOM 182 C UNK A 2 -12.052 -7.778 2.317 0.00 0.00 +0.188 C ATOM 183 N UNK A 2 -11.983 -8.931 2.879 0.00 0.00 -0.269 NA ATOM 184 H UNK A 2 -12.740 -9.523 2.538 0.00 0.00 +0.190 HD BRANCH 182 185 ATOM 185 N UNK A 2 -13.022 -7.420 1.457 0.00 0.00 -0.370 N ATOM 186 H UNK A 2 -13.259 -6.440 1.553 0.00 0.00 +0.159 HD ATOM 187 H UNK A 2 -13.851 -7.997 1.516 0.00 0.00 +0.159 HD ENDBRANCH 182 185 ENDBRANCH 180 182 ENDBRANCH 179 180 ENDBRANCH 178 179 ENDBRANCH 177 178 ENDBRANCH 21 177 TORSDOF 54