REMARK Name = BDB055915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 2 0.707 -0.608 -0.525 0.00 0.00 +0.108 C ATOM 2 C UNK A 2 0.725 -2.114 -0.965 0.00 0.00 +0.237 C ATOM 3 O UNK A 2 0.316 -2.481 -2.069 0.00 0.00 -0.273 OA ATOM 4 N UNK A 2 1.074 -3.016 0.018 0.00 0.00 -0.302 N ATOM 5 H UNK A 2 0.901 -2.711 0.969 0.00 0.00 +0.150 HD ATOM 6 C UNK A 2 0.990 -4.470 -0.173 0.00 0.00 +0.168 C ATOM 7 C UNK A 2 1.191 -5.066 1.237 0.00 0.00 +0.234 C ATOM 8 O UNK A 2 2.227 -4.854 1.877 0.00 0.00 -0.274 OA ATOM 9 N UNK A 2 0.207 -5.768 1.855 0.00 0.00 -0.302 N ATOM 10 H UNK A 2 0.436 -5.991 2.817 0.00 0.00 +0.150 HD ATOM 11 C UNK A 2 -1.137 -6.126 1.385 0.00 0.00 +0.159 C ATOM 12 C UNK A 2 -2.064 -4.876 1.548 0.00 0.00 +0.234 C ATOM 13 O UNK A 2 -1.626 -3.727 1.570 0.00 0.00 -0.274 OA ATOM 14 N UNK A 2 -3.430 -5.076 1.500 0.00 0.00 -0.302 N ATOM 15 H UNK A 2 -3.925 -4.226 1.761 0.00 0.00 +0.150 HD ATOM 16 C UNK A 2 -4.025 -5.606 0.252 0.00 0.00 +0.163 C ATOM 17 C UNK A 2 -4.476 -4.415 -0.634 0.00 0.00 +0.234 C ATOM 18 O UNK A 2 -4.627 -4.508 -1.848 0.00 0.00 -0.274 OA ATOM 19 N UNK A 2 -4.740 -3.205 -0.005 0.00 0.00 -0.302 N ATOM 20 H UNK A 2 -4.249 -2.507 -0.556 0.00 0.00 +0.150 HD ATOM 21 C UNK A 2 -6.134 -2.686 0.142 0.00 0.00 +0.159 C ATOM 22 C UNK A 2 -6.821 -3.257 1.418 0.00 0.00 +0.234 C ATOM 23 O UNK A 2 -6.366 -4.249 1.991 0.00 0.00 -0.274 OA ATOM 24 N UNK A 2 -7.974 -2.740 1.927 0.00 0.00 -0.302 N ATOM 25 H UNK A 2 -8.206 -3.144 2.831 0.00 0.00 +0.150 HD ATOM 26 C UNK A 2 -8.811 -1.628 1.495 0.00 0.00 +0.159 C ATOM 27 C UNK A 2 -8.465 -0.336 2.269 0.00 0.00 +0.234 C ATOM 28 O UNK A 2 -8.193 -0.353 3.469 0.00 0.00 -0.274 OA ATOM 29 N UNK A 2 -8.658 0.880 1.652 0.00 0.00 -0.302 N ATOM 30 H UNK A 2 -8.473 1.613 2.329 0.00 0.00 +0.150 HD ATOM 31 C UNK A 2 -8.243 1.205 0.275 0.00 0.00 +0.159 C ATOM 32 C UNK A 2 -6.780 1.706 0.362 0.00 0.00 +0.234 C ATOM 33 O UNK A 2 -5.947 0.981 0.932 0.00 0.00 -0.274 OA ATOM 34 N UNK A 2 -6.306 2.903 -0.070 0.00 0.00 -0.300 N ATOM 35 H UNK A 2 -5.297 2.816 0.003 0.00 0.00 +0.150 HD ATOM 36 C UNK A 2 -6.723 4.291 0.355 0.00 0.00 +0.108 C ATOM 37 C UNK A 2 -7.238 4.258 1.806 0.00 0.00 +0.041 C ATOM 38 C UNK A 2 -5.431 5.161 0.258 0.00 0.00 +0.035 C ATOM 39 C UNK A 2 -5.535 6.650 0.632 0.00 0.00 +0.007 C ATOM 40 C UNK A 2 -4.158 7.323 0.710 0.00 0.00 +0.027 C ATOM 41 C UNK A 2 -3.346 6.789 1.857 0.00 0.00 -0.031 C ATOM 42 C UNK A 2 -2.136 6.210 1.791 0.00 0.00 -0.031 C ATOM 43 C UNK A 2 -1.287 6.021 0.567 0.00 0.00 +0.027 C ATOM 44 C UNK A 2 -1.486 4.676 -0.137 0.00 0.00 +0.004 C ATOM 45 C UNK A 2 -1.310 3.465 0.785 0.00 0.00 +0.000 C ATOM 46 C UNK A 2 -1.160 2.178 -0.030 0.00 0.00 +0.000 C ATOM 47 C UNK A 2 -0.884 0.978 0.876 0.00 0.00 +0.003 C ATOM 48 C UNK A 2 -0.684 -0.360 0.136 0.00 0.00 +0.035 C ATOM 49 C UNK A 2 0.876 0.256 -1.786 0.00 0.00 +0.041 C ENDROOT BRANCH 1 51 ATOM 50 C UNK A 2 3.098 -0.126 0.219 0.00 0.00 +0.234 C ATOM 51 N UNK A 2 1.767 -0.366 0.497 0.00 0.00 -0.300 N ATOM 52 H UNK A 2 1.536 -0.652 1.442 0.00 0.00 +0.150 HD ATOM 53 O UNK A 2 3.543 -0.035 -0.929 0.00 0.00 -0.274 OA BRANCH 50 54 ATOM 54 C UNK A 2 4.024 0.014 1.464 0.00 0.00 +0.163 C BRANCH 54 56 ATOM 55 C UNK A 2 6.259 -0.614 0.570 0.00 0.00 +0.236 C ATOM 56 N UNK A 2 5.373 0.355 1.000 0.00 0.00 -0.302 N ATOM 57 H UNK A 2 5.468 1.267 0.554 0.00 0.00 +0.150 HD ATOM 58 O UNK A 2 6.119 -1.815 0.794 0.00 0.00 -0.274 OA BRANCH 55 59 ATOM 59 C UNK A 2 7.422 -0.058 -0.281 0.00 0.00 +0.187 C BRANCH 59 61 ATOM 60 C UNK A 2 9.813 -0.743 -0.359 0.00 0.00 +0.234 C ATOM 61 N UNK A 2 8.480 -1.068 -0.328 0.00 0.00 -0.300 N ATOM 62 H UNK A 2 8.172 -2.031 -0.275 0.00 0.00 +0.150 HD ATOM 63 O UNK A 2 10.238 0.413 -0.364 0.00 0.00 -0.274 OA BRANCH 60 64 ATOM 64 C UNK A 2 10.768 -1.965 -0.451 0.00 0.00 +0.159 C BRANCH 64 66 ATOM 65 C UNK A 2 11.974 -1.038 -2.380 0.00 0.00 +0.234 C ATOM 66 N UNK A 2 12.002 -1.458 -1.060 0.00 0.00 -0.302 N ATOM 67 H UNK A 2 12.604 -0.915 -0.454 0.00 0.00 +0.150 HD ATOM 68 O UNK A 2 11.213 -1.534 -3.207 0.00 0.00 -0.274 OA BRANCH 65 69 ATOM 69 C UNK A 2 13.064 -0.000 -2.755 0.00 0.00 +0.159 C BRANCH 69 71 ATOM 70 C UNK A 2 14.389 1.767 -1.574 0.00 0.00 +0.236 C ATOM 71 N UNK A 2 13.438 0.762 -1.536 0.00 0.00 -0.302 N ATOM 72 H UNK A 2 12.658 0.955 -0.908 0.00 0.00 +0.150 HD ATOM 73 O UNK A 2 14.976 2.115 -2.593 0.00 0.00 -0.274 OA BRANCH 70 74 ATOM 74 C UNK A 2 14.748 2.386 -0.204 0.00 0.00 +0.184 C BRANCH 74 76 ATOM 75 C GLN A 1 16.778 3.544 0.697 0.00 0.00 +0.234 C ATOM 76 N UNK A 2 16.059 3.038 -0.353 0.00 0.00 -0.301 N ATOM 77 H UNK A 2 16.422 3.094 -1.305 0.00 0.00 +0.150 HD ATOM 78 O GLN A 1 16.353 3.537 1.855 0.00 0.00 -0.274 OA BRANCH 75 79 ATOM 79 CA GLN A 1 18.180 4.087 0.345 0.00 0.00 +0.159 C BRANCH 79 82 ATOM 80 C UNK A 0 19.963 6.620 2.556 0.00 0.00 +0.109 C ATOM 81 C UNK A 0 19.601 5.886 1.293 0.00 0.00 +0.211 C ATOM 82 N GLN A 1 18.640 4.922 1.455 0.00 0.00 -0.304 N ATOM 83 H GLN A 1 18.198 4.778 2.357 0.00 0.00 +0.149 HD ATOM 84 O UNK A 0 20.130 6.145 0.219 0.00 0.00 -0.276 OA ENDBRANCH 79 82 BRANCH 79 85 ATOM 85 CB GLN A 1 19.166 2.947 0.052 0.00 0.00 +0.041 C BRANCH 85 86 ATOM 86 CG GLN A 1 19.271 1.936 1.201 0.00 0.00 +0.098 C BRANCH 86 87 ATOM 87 CD GLN A 1 20.491 1.047 1.081 0.00 0.00 +0.211 C ATOM 88 OE1 GLN A 1 21.481 1.311 0.416 0.00 0.00 -0.276 OA ATOM 89 NE2 GLN A 1 20.444 -0.078 1.858 0.00 0.00 -0.329 N ATOM 90 HE21 GLN A 1 19.751 -0.205 2.579 0.00 0.00 +0.145 HD ATOM 91 HE22 GLN A 1 21.302 -0.614 1.916 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 13.655 3.348 0.278 0.00 0.00 +0.187 C BRANCH 92 93 ATOM 93 O UNK A 2 13.656 3.446 1.704 0.00 0.00 -0.393 OA ATOM 94 H UNK A 2 14.584 3.612 1.984 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 14.255 -0.726 -3.407 0.00 0.00 +0.041 C BRANCH 95 96 ATOM 96 C UNK A 2 13.855 -1.474 -4.684 0.00 0.00 +0.098 C BRANCH 96 97 ATOM 97 C UNK A 2 14.964 -1.542 -5.714 0.00 0.00 +0.211 C ATOM 98 O UNK A 2 15.966 -0.841 -5.711 0.00 0.00 -0.276 OA ATOM 99 N UNK A 2 14.710 -2.404 -6.746 0.00 0.00 -0.329 N ATOM 100 H UNK A 2 13.771 -2.742 -6.926 0.00 0.00 +0.145 HD ATOM 101 H UNK A 2 15.343 -2.338 -7.534 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 11.124 -2.589 0.906 0.00 0.00 +0.041 C BRANCH 102 103 ATOM 103 C UNK A 2 10.003 -3.361 1.610 0.00 0.00 +0.098 C BRANCH 103 104 ATOM 104 C UNK A 2 9.182 -2.513 2.563 0.00 0.00 +0.211 C ATOM 105 O UNK A 2 9.186 -1.286 2.586 0.00 0.00 -0.276 OA ATOM 106 N UNK A 2 8.399 -3.222 3.428 0.00 0.00 -0.329 N ATOM 107 H UNK A 2 8.131 -4.182 3.246 0.00 0.00 +0.145 HD ATOM 108 H UNK A 2 7.776 -2.669 4.006 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 6.935 0.327 -1.703 0.00 0.00 +0.141 C ATOM 110 C UNK A 2 6.513 -0.873 -2.553 0.00 0.00 +0.040 C BRANCH 109 111 ATOM 111 O UNK A 2 5.863 1.280 -1.669 0.00 0.00 -0.390 OA ATOM 112 H UNK A 2 5.027 0.779 -1.511 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 3.512 1.038 2.491 0.00 0.00 +0.067 C BRANCH 113 114 ATOM 114 C UNK A 2 3.623 2.491 2.080 0.00 0.00 -0.045 A ATOM 115 C UNK A 2 4.655 3.289 2.599 0.00 0.00 +0.004 A ATOM 116 C UNK A 2 4.770 4.628 2.227 0.00 0.00 +0.000 A ATOM 117 C UNK A 2 3.870 5.181 1.322 0.00 0.00 +0.000 A ATOM 118 C UNK A 2 2.846 4.398 0.795 0.00 0.00 +0.000 A ATOM 119 C UNK A 2 2.723 3.062 1.171 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 -7.763 4.882 -0.646 0.00 0.00 +0.237 C ATOM 121 N UNK A 2 -8.503 5.954 -0.193 0.00 0.00 -0.302 N ATOM 122 H UNK A 2 -8.353 6.349 0.734 0.00 0.00 +0.150 HD ATOM 123 O UNK A 2 -7.892 4.447 -1.788 0.00 0.00 -0.273 OA BRANCH 121 124 ATOM 124 C UNK A 2 -9.486 6.652 -1.017 0.00 0.00 +0.159 C BRANCH 124 125 ATOM 125 C UNK A 2 -9.166 8.174 -1.036 0.00 0.00 +0.234 C ATOM 126 N UNK A 2 -10.045 9.016 -0.408 0.00 0.00 -0.302 N ATOM 127 H UNK A 2 -10.696 8.642 0.274 0.00 0.00 +0.150 HD ATOM 128 O UNK A 2 -8.149 8.606 -1.582 0.00 0.00 -0.274 OA BRANCH 126 129 ATOM 129 C UNK A 2 -9.796 10.450 -0.255 0.00 0.00 +0.167 C BRANCH 129 130 ATOM 130 C UNK A 2 -10.696 10.970 0.893 0.00 0.00 +0.231 C ATOM 131 O UNK A 2 -11.384 10.228 1.594 0.00 0.00 -0.274 OA ATOM 132 N UNK A 2 -10.615 12.306 1.176 0.00 0.00 -0.328 N ATOM 133 H UNK A 2 -11.220 12.661 1.911 0.00 0.00 +0.145 HD ATOM 134 H UNK A 2 -10.145 12.982 0.590 0.00 0.00 +0.145 HD ENDBRANCH 129 130 BRANCH 129 135 ATOM 135 C UNK A 2 -9.954 11.215 -1.569 0.00 0.00 +0.127 C BRANCH 135 136 ATOM 136 C UNK A 2 -11.353 11.131 -2.139 0.00 0.00 +0.213 C ATOM 137 O UNK A 2 -12.352 10.823 -1.503 0.00 0.00 -0.276 OA ATOM 138 N UNK A 2 -11.446 11.495 -3.453 0.00 0.00 -0.329 N ATOM 139 H UNK A 2 -10.632 11.617 -4.043 0.00 0.00 +0.145 HD ATOM 140 H UNK A 2 -12.339 11.360 -3.910 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 -10.927 6.232 -0.686 0.00 0.00 +0.041 C BRANCH 141 142 ATOM 142 C UNK A 2 -11.217 5.747 0.743 0.00 0.00 +0.098 C BRANCH 142 143 ATOM 143 C UNK A 2 -10.868 6.752 1.816 0.00 0.00 +0.211 C ATOM 144 O UNK A 2 -9.719 7.144 2.023 0.00 0.00 -0.276 OA ATOM 145 N UNK A 2 -11.917 7.220 2.546 0.00 0.00 -0.329 N ATOM 146 H UNK A 2 -11.683 7.968 3.193 0.00 0.00 +0.145 HD ATOM 147 H UNK A 2 -12.840 7.295 2.132 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 2.103 -4.984 -1.083 0.00 0.00 +0.127 C BRANCH 148 149 ATOM 149 C UNK A 2 1.952 -6.471 -1.273 0.00 0.00 +0.213 C ATOM 150 O UNK A 2 0.959 -6.988 -1.770 0.00 0.00 -0.276 OA ATOM 151 N UNK A 2 2.997 -7.231 -0.825 0.00 0.00 -0.329 N ATOM 152 H UNK A 2 3.826 -6.845 -0.393 0.00 0.00 +0.145 HD ATOM 153 H UNK A 2 2.962 -8.229 -0.984 0.00 0.00 +0.145 HD ENDBRANCH 148 149 ENDBRANCH 6 148 BRANCH 11 154 ATOM 154 C UNK A 2 -1.666 -7.330 2.195 0.00 0.00 +0.034 C BRANCH 154 155 ATOM 155 C UNK A 2 -0.973 -8.693 1.973 0.00 0.00 -0.015 C ATOM 156 C UNK A 2 0.458 -8.756 2.506 0.00 0.00 +0.007 C ATOM 157 C UNK A 2 -1.011 -9.142 0.515 0.00 0.00 +0.007 C ENDBRANCH 154 155 ENDBRANCH 11 154 BRANCH 31 158 ATOM 158 C UNK A 2 -9.289 2.042 -0.452 0.00 0.00 +0.034 C BRANCH 158 159 ATOM 159 C UNK A 2 -10.633 1.314 -0.685 0.00 0.00 -0.015 C ATOM 160 C UNK A 2 -11.692 2.298 -1.186 0.00 0.00 +0.007 C ATOM 161 C UNK A 2 -10.511 0.161 -1.685 0.00 0.00 +0.007 C ENDBRANCH 158 159 ENDBRANCH 31 158 BRANCH 26 162 ATOM 162 C UNK A 2 -10.309 -1.887 1.773 0.00 0.00 +0.034 C BRANCH 162 163 ATOM 163 C UNK A 2 -10.939 -3.048 0.978 0.00 0.00 -0.015 C ATOM 164 C UNK A 2 -10.711 -4.399 1.661 0.00 0.00 +0.007 C ATOM 165 C UNK A 2 -12.446 -2.813 0.837 0.00 0.00 +0.007 C ENDBRANCH 162 163 ENDBRANCH 26 162 BRANCH 16 166 ATOM 166 C UNK A 2 -5.183 -6.585 0.507 0.00 0.00 +0.069 C BRANCH 166 167 ATOM 167 C UNK A 2 -5.182 -7.745 -0.454 0.00 0.00 -0.020 A ATOM 168 C UNK A 2 -5.013 -9.130 -0.135 0.00 0.00 +0.003 A ATOM 169 C UNK A 2 -5.042 -9.849 -1.330 0.00 0.00 +0.047 A ATOM 170 C UNK A 2 -4.870 -11.237 -1.392 0.00 0.00 +0.026 A ATOM 171 C UNK A 2 -4.657 -11.915 -0.188 0.00 0.00 +0.002 A ATOM 172 C UNK A 2 -4.624 -11.233 1.024 0.00 0.00 +0.001 A ATOM 173 N UNK A 2 -5.256 -8.941 -2.342 0.00 0.00 -0.360 N ATOM 174 H UNK A 2 -5.318 -9.179 -3.324 0.00 0.00 +0.165 HD ATOM 175 C UNK A 2 -4.801 -9.845 1.067 0.00 0.00 +0.010 A ATOM 176 C UNK A 2 -5.338 -7.679 -1.826 0.00 0.00 +0.087 A ENDBRANCH 166 167 ENDBRANCH 16 166 BRANCH 21 177 ATOM 177 C UNK A 2 -6.944 -2.752 -1.169 0.00 0.00 +0.032 C BRANCH 177 178 ATOM 178 C UNK A 2 -7.734 -4.049 -1.405 0.00 0.00 +0.004 C BRANCH 178 179 ATOM 179 C UNK A 2 -8.459 -4.008 -2.756 0.00 0.00 +0.023 C BRANCH 179 180 ATOM 180 C UNK A 2 -8.985 -5.374 -3.197 0.00 0.00 +0.145 C BRANCH 180 181 ATOM 181 N UNK A 2 -10.077 -5.832 -2.342 0.00 0.00 -0.253 NA ATOM 182 C UNK A 2 -9.877 -6.735 -1.462 0.00 0.00 +0.188 C BRANCH 182 183 ATOM 183 N UNK A 2 -8.746 -7.360 -1.077 0.00 0.00 -0.370 N ATOM 184 H UNK A 2 -8.879 -8.349 -0.893 0.00 0.00 +0.159 HD ATOM 185 H UNK A 2 -7.927 -7.214 -1.648 0.00 0.00 +0.159 HD ENDBRANCH 182 183 BRANCH 182 186 ATOM 186 N UNK A 2 -10.912 -7.187 -0.722 0.00 0.00 -0.370 N ATOM 187 H UNK A 2 -11.733 -6.606 -0.871 0.00 0.00 +0.159 HD ATOM 188 H UNK A 2 -10.680 -7.249 0.262 0.00 0.00 +0.159 HD ENDBRANCH 182 186 ENDBRANCH 180 181 ENDBRANCH 179 180 ENDBRANCH 178 179 ENDBRANCH 177 178 ENDBRANCH 21 177 TORSDOF 55