REMARK Name = BDB055192 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 2 0.479 -1.490 -1.959 0.00 0.00 +0.108 C ATOM 2 C UNK A 2 -0.015 -2.716 -1.117 0.00 0.00 +0.237 C ATOM 3 O UNK A 2 -1.005 -3.376 -1.427 0.00 0.00 -0.273 OA ATOM 4 N UNK A 2 0.779 -3.051 -0.048 0.00 0.00 -0.302 N ATOM 5 H UNK A 2 1.327 -2.312 0.374 0.00 0.00 +0.150 HD ATOM 6 C UNK A 2 0.648 -4.301 0.687 0.00 0.00 +0.168 C ATOM 7 C UNK A 2 -0.007 -4.013 2.048 0.00 0.00 +0.234 C ATOM 8 O UNK A 2 0.250 -2.977 2.666 0.00 0.00 -0.274 OA ATOM 9 N UNK A 2 -0.767 -4.989 2.640 0.00 0.00 -0.302 N ATOM 10 H UNK A 2 -1.127 -4.704 3.548 0.00 0.00 +0.150 HD ATOM 11 C UNK A 2 -1.618 -5.946 1.929 0.00 0.00 +0.159 C ATOM 12 C UNK A 2 -2.867 -6.237 2.787 0.00 0.00 +0.234 C ATOM 13 O UNK A 2 -2.844 -6.178 4.018 0.00 0.00 -0.274 OA ATOM 14 N UNK A 2 -4.003 -6.650 2.143 0.00 0.00 -0.302 N ATOM 15 H UNK A 2 -4.682 -6.986 2.828 0.00 0.00 +0.150 HD ATOM 16 C UNK A 2 -4.670 -5.796 1.138 0.00 0.00 +0.163 C ATOM 17 C UNK A 2 -6.146 -5.658 1.589 0.00 0.00 +0.234 C ATOM 18 O UNK A 2 -6.645 -6.446 2.401 0.00 0.00 -0.274 OA ATOM 19 N UNK A 2 -6.960 -4.672 1.119 0.00 0.00 -0.302 N ATOM 20 H UNK A 2 -7.873 -4.736 1.546 0.00 0.00 +0.150 HD ATOM 21 C UNK A 2 -6.649 -3.475 0.346 0.00 0.00 +0.159 C ATOM 22 C UNK A 2 -6.436 -2.189 1.192 0.00 0.00 +0.234 C ATOM 23 O UNK A 2 -5.276 -1.777 1.339 0.00 0.00 -0.274 OA ATOM 24 N UNK A 2 -7.401 -1.472 1.817 0.00 0.00 -0.302 N ATOM 25 H UNK A 2 -6.992 -0.652 2.271 0.00 0.00 +0.150 HD ATOM 26 C UNK A 2 -8.839 -1.656 2.047 0.00 0.00 +0.159 C ATOM 27 C UNK A 2 -9.476 -0.302 2.479 0.00 0.00 +0.234 C ATOM 28 O UNK A 2 -9.632 0.014 3.662 0.00 0.00 -0.274 OA ATOM 29 N UNK A 2 -9.896 0.600 1.541 0.00 0.00 -0.302 N ATOM 30 H UNK A 2 -10.284 1.403 2.029 0.00 0.00 +0.150 HD ATOM 31 C UNK A 2 -9.164 0.959 0.327 0.00 0.00 +0.159 C ATOM 32 C UNK A 2 -8.141 2.047 0.796 0.00 0.00 +0.234 C ATOM 33 O UNK A 2 -7.122 1.734 1.409 0.00 0.00 -0.274 OA ATOM 34 N UNK A 2 -8.562 3.348 0.651 0.00 0.00 -0.300 N ATOM 35 H UNK A 2 -9.314 3.541 -0.002 0.00 0.00 +0.150 HD ATOM 36 C UNK A 2 -7.867 4.594 1.062 0.00 0.00 +0.108 C ATOM 37 C UNK A 2 -7.785 4.664 2.591 0.00 0.00 +0.041 C ATOM 38 C UNK A 2 -6.478 4.672 0.387 0.00 0.00 +0.035 C ATOM 39 C UNK A 2 -5.743 6.016 0.489 0.00 0.00 +0.007 C ATOM 40 C UNK A 2 -4.248 5.928 0.140 0.00 0.00 +0.027 C ATOM 41 C UNK A 2 -3.989 5.287 -1.195 0.00 0.00 -0.031 C ATOM 42 C UNK A 2 -3.169 4.256 -1.443 0.00 0.00 -0.031 C ATOM 43 C UNK A 2 -2.218 3.610 -0.472 0.00 0.00 +0.027 C ATOM 44 C UNK A 2 -2.808 2.510 0.414 0.00 0.00 +0.004 C ATOM 45 C UNK A 2 -3.525 1.368 -0.309 0.00 0.00 +0.000 C ATOM 46 C UNK A 2 -2.745 0.696 -1.437 0.00 0.00 +0.000 C ATOM 47 C UNK A 2 -1.435 0.025 -1.004 0.00 0.00 +0.003 C ATOM 48 C UNK A 2 -0.735 -0.561 -2.238 0.00 0.00 +0.035 C ATOM 49 C UNK A 2 0.920 -2.053 -3.336 0.00 0.00 +0.041 C ENDROOT BRANCH 1 51 ATOM 50 C UNK A 2 2.877 -1.198 -1.224 0.00 0.00 +0.234 C ATOM 51 N UNK A 2 1.593 -0.708 -1.338 0.00 0.00 -0.300 N ATOM 52 H UNK A 2 1.442 0.285 -1.210 0.00 0.00 +0.150 HD ATOM 53 O UNK A 2 3.154 -2.374 -1.475 0.00 0.00 -0.274 OA BRANCH 50 54 ATOM 54 C UNK A 2 3.974 -0.255 -0.673 0.00 0.00 +0.163 C BRANCH 54 56 ATOM 55 C UNK A 2 6.284 -0.883 0.198 0.00 0.00 +0.236 C ATOM 56 N UNK A 2 5.098 -1.167 -0.430 0.00 0.00 -0.302 N ATOM 57 H UNK A 2 5.028 -2.053 -0.938 0.00 0.00 +0.150 HD ATOM 58 O UNK A 2 6.561 0.214 0.672 0.00 0.00 -0.274 OA BRANCH 55 59 ATOM 59 C UNK A 2 7.191 -2.124 0.320 0.00 0.00 +0.187 C BRANCH 59 61 ATOM 60 C UNK A 2 9.489 -1.996 -0.574 0.00 0.00 +0.234 C ATOM 61 N UNK A 2 8.603 -1.780 0.459 0.00 0.00 -0.300 N ATOM 62 H UNK A 2 8.889 -1.235 1.261 0.00 0.00 +0.150 HD ATOM 63 O UNK A 2 9.121 -2.284 -1.711 0.00 0.00 -0.274 OA BRANCH 60 64 ATOM 64 C UNK A 2 10.978 -1.913 -0.196 0.00 0.00 +0.159 C BRANCH 64 66 ATOM 65 C UNK A 2 12.644 -0.105 -0.153 0.00 0.00 +0.234 C ATOM 66 N UNK A 2 11.361 -0.538 0.114 0.00 0.00 -0.302 N ATOM 67 H UNK A 2 10.636 0.144 0.314 0.00 0.00 +0.150 HD ATOM 68 O UNK A 2 13.526 -0.883 -0.518 0.00 0.00 -0.274 OA BRANCH 65 69 ATOM 69 C UNK A 2 12.917 1.398 0.096 0.00 0.00 +0.159 C BRANCH 69 71 ATOM 70 C UNK A 2 15.053 1.555 -1.190 0.00 0.00 +0.236 C ATOM 71 N UNK A 2 14.368 1.618 0.014 0.00 0.00 -0.302 N ATOM 72 H UNK A 2 14.883 1.346 0.838 0.00 0.00 +0.150 HD ATOM 73 O UNK A 2 14.518 1.790 -2.273 0.00 0.00 -0.274 OA BRANCH 70 74 ATOM 74 C UNK A 2 16.572 1.312 -1.077 0.00 0.00 +0.184 C BRANCH 74 76 ATOM 75 C GLN A 1 18.541 2.703 -0.458 0.00 0.00 +0.234 C ATOM 76 N UNK A 2 17.175 2.563 -0.601 0.00 0.00 -0.301 N ATOM 77 H UNK A 2 16.692 3.401 -0.916 0.00 0.00 +0.150 HD ATOM 78 O GLN A 1 19.311 1.747 -0.372 0.00 0.00 -0.274 OA BRANCH 75 79 ATOM 79 CA GLN A 1 19.019 4.159 -0.265 0.00 0.00 +0.159 C BRANCH 79 82 ATOM 80 C UNK A 0 19.078 5.596 3.255 0.00 0.00 +0.109 C ATOM 81 C UNK A 0 18.871 5.567 1.766 0.00 0.00 +0.211 C ATOM 82 N GLN A 1 19.108 4.350 1.182 0.00 0.00 -0.304 N ATOM 83 H GLN A 1 19.494 3.593 1.737 0.00 0.00 +0.149 HD ATOM 84 O UNK A 0 18.530 6.561 1.132 0.00 0.00 -0.276 OA ENDBRANCH 79 82 BRANCH 79 85 ATOM 85 CB GLN A 1 20.390 4.405 -0.918 0.00 0.00 +0.041 C BRANCH 85 86 ATOM 86 CG GLN A 1 20.296 4.661 -2.423 0.00 0.00 +0.098 C BRANCH 86 87 ATOM 87 CD GLN A 1 19.665 3.516 -3.177 0.00 0.00 +0.211 C ATOM 88 OE1 GLN A 1 18.512 3.561 -3.591 0.00 0.00 -0.276 OA ATOM 89 NE2 GLN A 1 20.435 2.410 -3.318 0.00 0.00 -0.329 N ATOM 90 HE21 GLN A 1 21.302 2.270 -2.814 0.00 0.00 +0.145 HD ATOM 91 HE22 GLN A 1 20.007 1.591 -3.738 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 16.871 0.070 -0.213 0.00 0.00 +0.187 C BRANCH 92 93 ATOM 93 O UNK A 2 18.109 -0.547 -0.564 0.00 0.00 -0.393 OA ATOM 94 H UNK A 2 18.794 0.153 -0.487 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 12.049 2.308 -0.791 0.00 0.00 +0.041 C BRANCH 95 96 ATOM 96 C UNK A 2 12.326 3.801 -0.613 0.00 0.00 +0.098 C BRANCH 96 97 ATOM 97 C UNK A 2 11.933 4.303 0.761 0.00 0.00 +0.211 C ATOM 98 O UNK A 2 11.384 3.616 1.616 0.00 0.00 -0.276 OA ATOM 99 N UNK A 2 12.242 5.610 0.992 0.00 0.00 -0.329 N ATOM 100 H UNK A 2 12.511 6.240 0.246 0.00 0.00 +0.145 HD ATOM 101 H UNK A 2 11.934 6.015 1.867 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 11.262 -2.888 0.965 0.00 0.00 +0.041 C BRANCH 102 103 ATOM 103 C UNK A 2 12.730 -3.294 1.081 0.00 0.00 +0.098 C BRANCH 103 104 ATOM 104 C UNK A 2 12.916 -4.454 2.033 0.00 0.00 +0.211 C ATOM 105 O UNK A 2 12.020 -4.955 2.699 0.00 0.00 -0.276 OA ATOM 106 N UNK A 2 14.198 -4.912 2.115 0.00 0.00 -0.329 N ATOM 107 H UNK A 2 14.349 -5.744 2.667 0.00 0.00 +0.145 HD ATOM 108 H UNK A 2 14.896 -4.663 1.426 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 6.714 -3.045 1.472 0.00 0.00 +0.141 C ATOM 110 C UNK A 2 6.620 -2.353 2.830 0.00 0.00 +0.040 C BRANCH 109 111 ATOM 111 O UNK A 2 5.451 -3.651 1.160 0.00 0.00 -0.390 OA ATOM 112 H UNK A 2 4.765 -2.972 1.301 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 4.294 0.927 -1.599 0.00 0.00 +0.067 C BRANCH 113 114 ATOM 114 C UNK A 2 4.848 0.544 -2.954 0.00 0.00 -0.045 A ATOM 115 C UNK A 2 4.002 0.406 -4.061 0.00 0.00 +0.004 A ATOM 116 C UNK A 2 4.511 0.003 -5.298 0.00 0.00 +0.000 A ATOM 117 C UNK A 2 5.875 -0.248 -5.441 0.00 0.00 +0.000 A ATOM 118 C UNK A 2 6.730 -0.100 -4.351 0.00 0.00 +0.000 A ATOM 119 C UNK A 2 6.220 0.303 -3.117 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 -8.858 5.676 0.504 0.00 0.00 +0.237 C ATOM 121 N UNK A 2 -8.719 6.963 0.933 0.00 0.00 -0.302 N ATOM 122 H UNK A 2 -7.967 7.228 1.567 0.00 0.00 +0.150 HD ATOM 123 O UNK A 2 -9.741 5.352 -0.299 0.00 0.00 -0.273 OA BRANCH 121 124 ATOM 124 C UNK A 2 -9.514 8.081 0.411 0.00 0.00 +0.159 C BRANCH 124 125 ATOM 125 C UNK A 2 -8.628 9.338 0.545 0.00 0.00 +0.234 C ATOM 126 N UNK A 2 -9.086 10.460 -0.106 0.00 0.00 -0.302 N ATOM 127 H UNK A 2 -10.062 10.457 -0.416 0.00 0.00 +0.150 HD ATOM 128 O UNK A 2 -7.585 9.330 1.208 0.00 0.00 -0.274 OA BRANCH 126 129 ATOM 129 C UNK A 2 -8.576 11.778 0.265 0.00 0.00 +0.167 C BRANCH 129 130 ATOM 130 C UNK A 2 -9.336 12.291 1.508 0.00 0.00 +0.231 C ATOM 131 O UNK A 2 -10.281 11.713 2.034 0.00 0.00 -0.274 OA ATOM 132 N UNK A 2 -8.886 13.470 2.035 0.00 0.00 -0.328 N ATOM 133 H UNK A 2 -7.915 13.735 1.936 0.00 0.00 +0.145 HD ATOM 134 H UNK A 2 -9.326 13.722 2.914 0.00 0.00 +0.145 HD ENDBRANCH 129 130 BRANCH 129 135 ATOM 135 C UNK A 2 -8.643 12.777 -0.890 0.00 0.00 +0.127 C BRANCH 135 136 ATOM 136 C UNK A 2 -10.059 13.056 -1.344 0.00 0.00 +0.213 C ATOM 137 O UNK A 2 -10.998 12.290 -1.173 0.00 0.00 -0.276 OA ATOM 138 N UNK A 2 -10.220 14.227 -2.020 0.00 0.00 -0.329 N ATOM 139 H UNK A 2 -9.457 14.831 -2.287 0.00 0.00 +0.145 HD ATOM 140 H UNK A 2 -11.143 14.421 -2.395 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 -10.815 8.284 1.208 0.00 0.00 +0.041 C BRANCH 141 142 ATOM 142 C UNK A 2 -11.933 7.292 0.884 0.00 0.00 +0.098 C BRANCH 142 143 ATOM 143 C UNK A 2 -12.429 7.418 -0.541 0.00 0.00 +0.211 C ATOM 144 O UNK A 2 -12.078 8.292 -1.324 0.00 0.00 -0.276 OA ATOM 145 N UNK A 2 -13.354 6.481 -0.898 0.00 0.00 -0.329 N ATOM 146 H UNK A 2 -13.632 6.481 -1.873 0.00 0.00 +0.145 HD ATOM 147 H UNK A 2 -13.440 5.614 -0.389 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 2.029 -4.887 0.986 0.00 0.00 +0.127 C BRANCH 148 149 ATOM 149 C UNK A 2 2.596 -5.655 -0.182 0.00 0.00 +0.213 C ATOM 150 O UNK A 2 1.923 -6.243 -1.019 0.00 0.00 -0.276 OA ATOM 151 N UNK A 2 3.960 -5.748 -0.183 0.00 0.00 -0.329 N ATOM 152 H UNK A 2 4.388 -6.208 -0.974 0.00 0.00 +0.145 HD ATOM 153 H UNK A 2 4.548 -5.102 0.346 0.00 0.00 +0.145 HD ENDBRANCH 148 149 ENDBRANCH 6 148 BRANCH 11 154 ATOM 154 C UNK A 2 -0.895 -7.237 1.498 0.00 0.00 +0.034 C BRANCH 154 155 ATOM 155 C UNK A 2 -0.463 -8.293 2.539 0.00 0.00 -0.015 C ATOM 156 C UNK A 2 0.338 -7.734 3.714 0.00 0.00 +0.007 C ATOM 157 C UNK A 2 -1.610 -9.173 3.039 0.00 0.00 +0.007 C ENDBRANCH 154 155 ENDBRANCH 11 154 BRANCH 31 158 ATOM 158 C UNK A 2 -10.116 1.469 -0.774 0.00 0.00 +0.034 C BRANCH 158 159 ATOM 159 C UNK A 2 -11.015 0.453 -1.503 0.00 0.00 -0.015 C ATOM 160 C UNK A 2 -12.033 -0.221 -0.585 0.00 0.00 +0.007 C ATOM 161 C UNK A 2 -10.204 -0.581 -2.271 0.00 0.00 +0.007 C ENDBRANCH 158 159 ENDBRANCH 31 158 BRANCH 26 162 ATOM 162 C UNK A 2 -9.088 -2.683 3.177 0.00 0.00 +0.034 C BRANCH 162 163 ATOM 163 C UNK A 2 -10.574 -3.050 3.403 0.00 0.00 -0.015 C ATOM 164 C UNK A 2 -11.195 -3.765 2.204 0.00 0.00 +0.007 C ATOM 165 C UNK A 2 -10.713 -3.923 4.654 0.00 0.00 +0.007 C ENDBRANCH 162 163 ENDBRANCH 26 162 BRANCH 16 166 ATOM 166 C UNK A 2 -4.516 -6.307 -0.303 0.00 0.00 +0.069 C BRANCH 166 167 ATOM 167 C UNK A 2 -4.967 -7.714 -0.564 0.00 0.00 -0.020 A ATOM 168 C UNK A 2 -6.200 -8.138 -1.164 0.00 0.00 +0.003 A ATOM 169 C UNK A 2 -6.174 -9.531 -1.253 0.00 0.00 +0.047 A ATOM 170 C UNK A 2 -7.222 -10.281 -1.798 0.00 0.00 +0.026 A ATOM 171 C UNK A 2 -8.339 -9.584 -2.272 0.00 0.00 +0.002 A ATOM 172 C UNK A 2 -8.389 -8.196 -2.219 0.00 0.00 +0.001 A ATOM 173 N UNK A 2 -4.959 -9.942 -0.755 0.00 0.00 -0.360 N ATOM 174 H UNK A 2 -4.657 -10.905 -0.709 0.00 0.00 +0.165 HD ATOM 175 C UNK A 2 -7.328 -7.466 -1.669 0.00 0.00 +0.010 A ATOM 176 C UNK A 2 -4.228 -8.864 -0.348 0.00 0.00 +0.087 A ENDBRANCH 166 167 ENDBRANCH 16 166 BRANCH 21 177 ATOM 177 C UNK A 2 -7.505 -3.329 -0.928 0.00 0.00 +0.033 C BRANCH 177 178 ATOM 178 C UNK A 2 -8.893 -3.983 -0.910 0.00 0.00 +0.023 C BRANCH 178 179 ATOM 179 C UNK A 2 -9.444 -4.215 -2.323 0.00 0.00 +0.115 C BRANCH 179 180 ATOM 180 N UNK A 2 -10.783 -4.775 -2.228 0.00 0.00 -0.356 N ATOM 181 H UNK A 2 -10.960 -5.247 -1.347 0.00 0.00 +0.162 HD BRANCH 180 182 ATOM 182 C UNK A 2 -11.332 -5.451 -3.264 0.00 0.00 +0.188 C ATOM 183 N UNK A 2 -10.806 -5.589 -4.425 0.00 0.00 -0.269 NA ATOM 184 H UNK A 2 -11.399 -6.179 -5.008 0.00 0.00 +0.190 HD BRANCH 182 185 ATOM 185 N UNK A 2 -12.504 -6.013 -2.908 0.00 0.00 -0.370 N ATOM 186 H UNK A 2 -13.062 -5.364 -2.357 0.00 0.00 +0.159 HD ATOM 187 H UNK A 2 -13.047 -6.354 -3.688 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