REMARK Name = BDB050052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 1.111 -3.420 0.833 0.00 0.00 +0.162 C ATOM 2 C UNK A 1 0.743 -1.939 0.531 0.00 0.00 +0.234 C ATOM 3 O UNK A 1 -0.341 -1.470 0.881 0.00 0.00 -0.274 OA ATOM 4 N UNK A 1 1.611 -1.090 -0.104 0.00 0.00 -0.302 N ATOM 5 H UNK A 1 1.226 -0.157 -0.035 0.00 0.00 +0.150 HD ATOM 6 C UNK A 0 2.241 -1.345 -1.415 0.00 0.00 +0.169 C ATOM 7 C UNK A 0 1.323 -0.915 -2.586 0.00 0.00 +0.101 C ATOM 8 S UNK A 0 1.494 0.741 -3.366 0.00 0.00 -0.154 S ATOM 9 C UNK A 0 1.407 1.894 -1.970 0.00 0.00 +0.104 C ATOM 10 C UNK A 0 0.061 2.560 -1.836 0.00 0.00 -0.037 A ATOM 11 C UNK A 0 -1.016 1.907 -1.223 0.00 0.00 +0.009 A ATOM 12 C UNK A 0 -2.265 2.541 -1.108 0.00 0.00 -0.037 A ATOM 13 C UNK A 0 -2.433 3.828 -1.633 0.00 0.00 +0.009 A ATOM 14 C UNK A 0 -1.363 4.524 -2.209 0.00 0.00 -0.037 A ATOM 15 C UNK A 0 -1.516 5.922 -2.761 0.00 0.00 +0.104 C ATOM 16 S UNK A 0 -2.629 7.028 -1.833 0.00 0.00 -0.154 S ATOM 17 C UNK A 0 -1.779 7.064 -0.214 0.00 0.00 +0.101 C ATOM 18 C UNK A 0 -2.710 7.529 0.916 0.00 0.00 +0.169 C ATOM 19 C UNK A 0 -3.805 6.489 1.199 0.00 0.00 +0.235 C ATOM 20 N UNK A 1 -5.107 6.835 1.385 0.00 0.00 -0.301 N ATOM 21 H UNK A 1 -5.677 6.031 1.609 0.00 0.00 +0.150 HD ATOM 22 C UNK A 1 -5.782 8.141 1.446 0.00 0.00 +0.184 C ATOM 23 C UNK A 1 -5.926 8.758 0.045 0.00 0.00 +0.236 C ATOM 24 N UNK A 1 -7.014 8.433 -0.719 0.00 0.00 -0.302 N ATOM 25 H UNK A 1 -6.991 8.844 -1.651 0.00 0.00 +0.150 HD ATOM 26 C UNK A 1 -8.358 8.058 -0.258 0.00 0.00 +0.163 C ATOM 27 C UNK A 1 -9.205 7.669 -1.490 0.00 0.00 +0.237 C ATOM 28 N UNK A 1 -10.349 6.951 -1.276 0.00 0.00 -0.288 N ATOM 29 C UNK A 1 -11.026 6.403 -0.102 0.00 0.00 +0.163 C ATOM 30 C UNK A 1 -10.691 4.908 0.270 0.00 0.00 +0.234 C ATOM 31 N UNK A 1 -10.513 4.094 -0.827 0.00 0.00 -0.302 N ATOM 32 H UNK A 1 -10.134 4.558 -1.647 0.00 0.00 +0.150 HD ATOM 33 C UNK A 1 -10.184 2.660 -0.732 0.00 0.00 +0.163 C ATOM 34 C UNK A 1 -8.659 2.587 -0.960 0.00 0.00 +0.234 C ATOM 35 N UNK A 1 -7.855 1.608 -0.459 0.00 0.00 -0.302 N ATOM 36 H UNK A 1 -6.907 1.776 -0.792 0.00 0.00 +0.150 HD ATOM 37 C UNK A 1 -8.090 0.207 -0.065 0.00 0.00 +0.159 C ATOM 38 C UNK A 1 -8.034 -0.600 -1.371 0.00 0.00 +0.234 C ATOM 39 N UNK A 1 -6.887 -1.179 -1.810 0.00 0.00 -0.302 N ATOM 40 H UNK A 1 -7.011 -1.532 -2.752 0.00 0.00 +0.150 HD ATOM 41 C UNK A 1 -5.662 -1.609 -1.132 0.00 0.00 +0.169 C ATOM 42 C UNK A 1 -4.797 -0.526 -0.467 0.00 0.00 +0.101 C ATOM 43 S UNK A 1 -4.369 0.831 -1.600 0.00 0.00 -0.154 S ATOM 44 C UNK A 1 -5.864 -2.798 -0.167 0.00 0.00 +0.235 C ATOM 45 O UNK A 1 -5.350 -2.792 0.958 0.00 0.00 -0.274 OA ATOM 46 N UNK A 1 -6.489 -3.945 -0.531 0.00 0.00 -0.302 N ATOM 47 H UNK A 1 -6.462 -4.598 0.243 0.00 0.00 +0.150 HD ATOM 48 C UNK A 1 -7.439 -4.274 -1.606 0.00 0.00 +0.161 C ATOM 49 C UNK A 1 -8.622 -5.042 -0.973 0.00 0.00 +0.234 C ATOM 50 O UNK A 1 -9.778 -4.638 -1.137 0.00 0.00 -0.274 OA ATOM 51 N UNK A 1 -8.452 -6.179 -0.248 0.00 0.00 -0.302 N ATOM 52 H UNK A 1 -9.356 -6.608 -0.068 0.00 0.00 +0.150 HD ATOM 53 C UNK A 1 -7.304 -7.090 -0.072 0.00 0.00 +0.163 C ATOM 54 C UNK A 1 -7.327 -8.208 -1.137 0.00 0.00 +0.234 C ATOM 55 O UNK A 1 -8.317 -8.416 -1.847 0.00 0.00 -0.274 OA ATOM 56 N UNK A 1 -6.252 -9.020 -1.319 0.00 0.00 -0.302 N ATOM 57 H UNK A 1 -6.387 -9.669 -2.089 0.00 0.00 +0.150 HD ATOM 58 C UNK A 1 -4.934 -9.078 -0.647 0.00 0.00 +0.163 C ATOM 59 C UNK A 1 -3.887 -8.922 -1.772 0.00 0.00 +0.237 C ATOM 60 O UNK A 1 -3.498 -9.886 -2.432 0.00 0.00 -0.274 OA ATOM 61 N UNK A 1 -3.656 -7.600 -2.171 0.00 0.00 -0.288 N ATOM 62 C UNK A 1 -2.567 -6.826 -1.526 0.00 0.00 +0.162 C ATOM 63 C UNK A 1 -2.321 -5.694 -2.527 0.00 0.00 +0.033 C ATOM 64 C UNK A 1 -2.466 -6.395 -3.860 0.00 0.00 +0.021 C ATOM 65 C UNK A 1 -2.904 -6.213 -0.154 0.00 0.00 +0.234 C ATOM 66 O UNK A 1 -4.072 -6.049 0.212 0.00 0.00 -0.274 OA ATOM 67 N UNK A 1 -1.920 -5.743 0.671 0.00 0.00 -0.302 N ATOM 68 H UNK A 1 -2.329 -5.369 1.526 0.00 0.00 +0.150 HD ATOM 69 C UNK A 1 -0.498 -6.116 0.787 0.00 0.00 +0.169 C ATOM 70 C UNK A 1 0.354 -5.554 -0.365 0.00 0.00 +0.234 C ATOM 71 O UNK A 1 0.557 -6.207 -1.393 0.00 0.00 -0.274 OA ATOM 72 C UNK A 1 -3.609 -7.366 -3.614 0.00 0.00 +0.109 C ATOM 73 O UNK A 1 -9.002 -0.665 -2.131 0.00 0.00 -0.274 OA ATOM 74 O UNK A 1 -8.089 3.482 -1.604 0.00 0.00 -0.274 OA ATOM 75 O UNK A 1 -10.595 4.486 1.426 0.00 0.00 -0.274 OA ATOM 76 C UNK A 1 -12.337 6.650 -0.884 0.00 0.00 +0.051 C ATOM 77 C UNK A 1 -11.504 6.849 -2.154 0.00 0.00 +0.111 C ATOM 78 O UNK A 1 -8.884 8.026 -2.627 0.00 0.00 -0.274 OA ATOM 79 O UNK A 1 -5.062 9.488 -0.439 0.00 0.00 -0.274 OA ATOM 80 O UNK A 1 -3.510 5.301 1.398 0.00 0.00 -0.274 OA ATOM 81 C UNK A 0 -3.417 1.852 -0.427 0.00 0.00 +0.104 C ATOM 82 C UNK A 0 -0.127 3.865 -2.324 0.00 0.00 +0.009 A ATOM 83 N UNK A 1 0.846 -4.279 -0.332 0.00 0.00 -0.302 N ATOM 84 H UNK A 1 1.377 -4.098 -1.172 0.00 0.00 +0.150 HD ENDROOT BRANCH 18 85 ATOM 85 N UNK A 0 -1.970 7.615 2.184 0.00 0.00 -0.303 N ATOM 86 H UNK A 1 -1.878 6.756 2.715 0.00 0.00 +0.149 HD ATOM 87 C UNK A 0 -1.289 8.740 2.569 0.00 0.00 +0.211 C ATOM 88 O UNK A 0 -1.278 9.779 1.920 0.00 0.00 -0.276 OA ATOM 89 C UNK A 0 -0.548 8.606 3.872 0.00 0.00 +0.109 C ENDBRANCH 18 85 BRANCH 6 90 ATOM 90 C UNK A 0 3.687 -0.816 -1.548 0.00 0.00 +0.235 C ATOM 91 N UNK A 0 4.273 -0.428 -0.357 0.00 0.00 -0.303 N ATOM 92 H UNK A 0 3.841 -0.826 0.471 0.00 0.00 +0.149 HD ATOM 93 O UNK A 0 4.305 -0.845 -2.609 0.00 0.00 -0.274 OA BRANCH 91 94 ATOM 94 C UNK A 0 5.734 -0.292 -0.296 0.00 0.00 +0.156 C ATOM 95 C UNK A 0 6.122 0.583 0.887 0.00 0.00 +0.038 C BRANCH 94 96 ATOM 96 C UNK A 0 6.315 -1.719 -0.131 0.00 0.00 +0.236 C ATOM 97 N UNK A 0 7.566 -2.018 -0.651 0.00 0.00 -0.294 N ATOM 98 C UNK A 0 8.049 -3.384 -0.512 0.00 0.00 +0.132 C ATOM 99 O UNK A 0 5.639 -2.576 0.452 0.00 0.00 -0.274 OA BRANCH 97 100 ATOM 100 C UNK A 0 8.556 -1.032 -1.109 0.00 0.00 +0.203 C BRANCH 100 101 ATOM 101 C UNK A 0 9.707 -0.896 -0.092 0.00 0.00 +0.233 C ATOM 102 N UNK A 0 11.015 -1.042 -0.547 0.00 0.00 -0.294 N ATOM 103 C UNK A 0 11.375 -1.020 -1.958 0.00 0.00 +0.132 C ATOM 104 O UNK A 0 9.455 -0.696 1.100 0.00 0.00 -0.274 OA BRANCH 102 105 ATOM 105 C UNK A 0 12.088 -0.750 0.413 0.00 0.00 +0.203 C BRANCH 105 106 ATOM 106 C UNK A 0 12.491 0.739 0.429 0.00 0.00 +0.233 C ATOM 107 N UNK A 0 13.384 1.142 1.419 0.00 0.00 -0.294 N ATOM 108 C UNK A 0 14.116 0.204 2.258 0.00 0.00 +0.132 C ATOM 109 O UNK A 0 12.066 1.530 -0.420 0.00 0.00 -0.274 OA BRANCH 107 110 ATOM 110 C UNK A 0 13.887 2.511 1.349 0.00 0.00 +0.203 C BRANCH 110 111 ATOM 111 C UNK A 0 15.162 2.645 0.503 0.00 0.00 +0.231 C ATOM 112 N UNK A 1 15.293 3.863 -0.129 0.00 0.00 -0.303 N ATOM 113 H UNK A 1 14.605 4.580 0.073 0.00 0.00 +0.149 HD ATOM 114 O UNK A 0 16.036 1.780 0.452 0.00 0.00 -0.274 OA BRANCH 112 115 ATOM 115 C UNK A 1 16.482 4.302 -0.866 0.00 0.00 +0.159 C BRANCH 115 116 ATOM 116 C UNK A 1 17.588 4.691 0.139 0.00 0.00 +0.234 C ATOM 117 N ARG A 2 18.139 3.644 0.846 0.00 0.00 -0.301 N ATOM 118 H ARG A 2 17.607 2.770 0.832 0.00 0.00 +0.150 HD ATOM 119 O UNK A 1 17.953 5.855 0.278 0.00 0.00 -0.274 OA BRANCH 117 120 ATOM 120 CA ARG A 2 18.972 3.878 2.022 0.00 0.00 +0.182 C BRANCH 120 121 ATOM 121 C ARG A 2 18.154 3.511 3.268 0.00 0.00 +0.325 C ATOM 122 O ARG A 2 17.017 3.061 3.294 0.00 0.00 -0.249 OA BRANCH 121 123 ATOM 123 OXT ARG A 2 18.811 3.751 4.420 0.00 0.00 -0.479 OA ATOM 124 HXT ARG A 2 18.193 3.464 5.125 0.00 0.00 +0.295 HD ENDBRANCH 121 123 ENDBRANCH 120 121 BRANCH 120 125 ATOM 125 CB ARG A 2 20.266 3.061 1.942 0.00 0.00 +0.035 C BRANCH 125 126 ATOM 126 CG ARG A 2 21.191 3.568 0.826 0.00 0.00 +0.023 C BRANCH 126 127 ATOM 127 CD ARG A 2 22.462 2.736 0.655 0.00 0.00 +0.115 C BRANCH 127 128 ATOM 128 NE ARG A 2 23.345 2.856 1.800 0.00 0.00 -0.356 N ATOM 129 HE ARG A 2 23.559 3.817 2.047 0.00 0.00 +0.162 HD BRANCH 128 130 ATOM 130 CZ ARG A 2 23.369 2.032 2.868 0.00 0.00 +0.188 C ATOM 131 NH1 ARG A 2 22.843 0.872 3.007 0.00 0.00 -0.269 NA ATOM 132 HH1 ARG A 2 22.366 0.605 2.147 0.00 0.00 +0.190 HD BRANCH 130 133 ATOM 133 NH2 ARG A 2 24.087 2.551 3.881 0.00 0.00 -0.370 N ATOM 134 HH21 ARG A 2 25.006 2.853 3.586 0.00 0.00 +0.159 HD ATOM 135 HH22 ARG A 2 24.179 1.843 4.604 0.00 0.00 +0.159 HD ENDBRANCH 130 133 ENDBRANCH 128 130 ENDBRANCH 127 128 ENDBRANCH 126 127 ENDBRANCH 125 126 ENDBRANCH 120 125 ENDBRANCH 117 120 ENDBRANCH 115 116 BRANCH 115 136 ATOM 136 C UNK A 1 16.952 3.320 -1.948 0.00 0.00 +0.033 C BRANCH 136 137 ATOM 137 C UNK A 1 18.008 3.948 -2.867 0.00 0.00 +0.023 C BRANCH 137 138 ATOM 138 C UNK A 1 18.477 2.958 -3.936 0.00 0.00 +0.115 C BRANCH 138 139 ATOM 139 N UNK A 1 19.594 3.510 -4.689 0.00 0.00 -0.356 N ATOM 140 H UNK A 1 20.267 2.802 -4.959 0.00 0.00 +0.162 HD BRANCH 139 141 ATOM 141 C UNK A 1 19.397 4.407 -5.685 0.00 0.00 +0.188 C ATOM 142 N UNK A 1 18.275 4.934 -6.000 0.00 0.00 -0.269 NA ATOM 143 H UNK A 1 18.397 5.555 -6.799 0.00 0.00 +0.190 HD BRANCH 141 144 ATOM 144 N UNK A 1 20.553 4.683 -6.320 0.00 0.00 -0.370 N ATOM 145 H UNK A 1 21.335 4.724 -5.678 0.00 0.00 +0.159 HD ATOM 146 H UNK A 1 20.522 5.515 -6.898 0.00 0.00 +0.159 HD ENDBRANCH 141 144 ENDBRANCH 139 141 ENDBRANCH 138 139 ENDBRANCH 137 138 ENDBRANCH 136 137 ENDBRANCH 115 136 ENDBRANCH 112 115 ENDBRANCH 110 111 ENDBRANCH 107 110 ENDBRANCH 105 106 ENDBRANCH 102 105 ENDBRANCH 100 101 ENDBRANCH 97 100 ENDBRANCH 94 96 ENDBRANCH 91 94 ENDBRANCH 6 90 BRANCH 48 147 ATOM 147 C UNK A 1 -6.814 -5.035 -2.801 0.00 0.00 +0.012 C ATOM 148 C UNK A 1 -5.805 -4.176 -3.563 0.00 0.00 +0.009 C ATOM 149 C UNK A 1 -7.884 -5.495 -3.801 0.00 0.00 +0.009 C ENDBRANCH 48 147 BRANCH 1 150 ATOM 150 C UNK A 1 2.559 -3.589 1.387 0.00 0.00 +0.015 C ATOM 151 C UNK A 1 2.802 -2.661 2.589 0.00 0.00 +0.010 C BRANCH 150 153 ATOM 152 C UNK A 1 4.276 -5.304 2.280 0.00 0.00 +0.004 C ATOM 153 C UNK A 1 2.857 -5.057 1.778 0.00 0.00 +0.002 C ENDBRANCH 150 153 ENDBRANCH 1 150 BRANCH 22 154 ATOM 154 C UNK A 1 -5.197 9.153 2.442 0.00 0.00 +0.187 C BRANCH 154 155 ATOM 155 O UNK A 1 -5.226 8.615 3.763 0.00 0.00 -0.393 OA ATOM 156 H UNK A 1 -4.792 9.270 4.340 0.00 0.00 +0.209 HD ENDBRANCH 154 155 ENDBRANCH 22 154 BRANCH 26 157 ATOM 157 C UNK A 1 -9.024 9.203 0.545 0.00 0.00 +0.067 C BRANCH 157 158 ATOM 158 C UNK A 1 -9.417 10.430 -0.250 0.00 0.00 -0.045 A ATOM 159 C UNK A 1 -8.456 11.363 -0.663 0.00 0.00 +0.004 A ATOM 160 C UNK A 1 -8.831 12.489 -1.401 0.00 0.00 +0.000 A ATOM 161 C UNK A 1 -10.169 12.697 -1.727 0.00 0.00 +0.000 A ATOM 162 C UNK A 1 -11.135 11.782 -1.315 0.00 0.00 +0.000 A ATOM 163 C UNK A 1 -10.762 10.654 -0.582 0.00 0.00 +0.004 A ENDBRANCH 157 158 ENDBRANCH 26 157 BRANCH 33 164 ATOM 164 C UNK A 1 -10.992 1.911 -1.800 0.00 0.00 +0.067 C BRANCH 164 165 ATOM 165 C UNK A 1 -12.484 1.899 -1.510 0.00 0.00 -0.045 A ATOM 166 C UNK A 1 -13.026 0.979 -0.602 0.00 0.00 +0.007 A ATOM 167 C UNK A 1 -14.389 0.986 -0.304 0.00 0.00 +0.045 A ATOM 168 C UNK A 1 -15.220 1.911 -0.918 0.00 0.00 +0.117 A ATOM 169 C UNK A 1 -14.711 2.828 -1.833 0.00 0.00 +0.045 A ATOM 170 C UNK A 1 -13.343 2.823 -2.126 0.00 0.00 +0.007 A BRANCH 168 171 ATOM 171 O UNK A 1 -16.545 1.882 -0.595 0.00 0.00 -0.507 OA ATOM 172 H UNK A 1 -17.012 2.542 -1.134 0.00 0.00 +0.292 HD ENDBRANCH 168 171 ENDBRANCH 164 165 ENDBRANCH 33 164 BRANCH 37 173 ATOM 173 C UNK A 1 -9.355 -0.052 0.750 0.00 0.00 +0.032 C BRANCH 173 174 ATOM 174 C UNK A 1 -9.313 -1.399 1.481 0.00 0.00 +0.004 C BRANCH 174 175 ATOM 175 C UNK A 1 -10.653 -1.782 2.131 0.00 0.00 +0.021 C BRANCH 175 176 ATOM 176 C UNK A 1 -11.271 -0.725 3.047 0.00 0.00 +0.115 C BRANCH 176 177 ATOM 177 N UNK A 1 -10.355 -0.371 4.122 0.00 0.00 -0.356 N ATOM 178 H UNK A 1 -9.955 -1.194 4.571 0.00 0.00 +0.162 HD BRANCH 177 179 ATOM 179 C UNK A 1 -10.710 0.493 5.100 0.00 0.00 +0.188 C ATOM 180 N UNK A 1 -10.492 0.194 6.328 0.00 0.00 -0.269 NA ATOM 181 H UNK A 1 -10.844 0.944 6.925 0.00 0.00 +0.190 HD BRANCH 179 182 ATOM 182 N UNK A 1 -11.273 1.643 4.687 0.00 0.00 -0.370 N ATOM 183 H UNK A 1 -11.286 2.378 5.381 0.00 0.00 +0.159 HD ATOM 184 H UNK A 1 -10.863 1.984 3.824 0.00 0.00 +0.159 HD ENDBRANCH 179 182 ENDBRANCH 177 179 ENDBRANCH 176 177 ENDBRANCH 175 176 ENDBRANCH 174 175 ENDBRANCH 173 174 ENDBRANCH 37 173 BRANCH 69 185 ATOM 185 C UNK A 1 -0.261 -7.619 0.959 0.00 0.00 +0.152 C BRANCH 185 186 ATOM 186 C UNK A 1 -0.146 -7.961 2.415 0.00 0.00 +0.307 C ATOM 187 O UNK A 1 -0.812 -7.490 3.322 0.00 0.00 -0.251 OA BRANCH 186 188 ATOM 188 O UNK A 1 0.758 -8.931 2.642 0.00 0.00 -0.481 OA ATOM 189 H UNK A 1 0.551 -9.259 3.547 0.00 0.00 +0.295 HD ENDBRANCH 186 188 ENDBRANCH 185 186 ENDBRANCH 69 185 BRANCH 58 190 ATOM 190 C UNK A 1 -4.832 -10.447 0.043 0.00 0.00 +0.067 C BRANCH 190 191 ATOM 191 C UNK A 1 -3.643 -10.629 0.952 0.00 0.00 -0.045 A ATOM 192 C UNK A 1 -3.658 -10.117 2.258 0.00 0.00 +0.007 A ATOM 193 C UNK A 1 -2.598 -10.374 3.127 0.00 0.00 +0.045 A ATOM 194 C UNK A 1 -1.520 -11.137 2.690 0.00 0.00 +0.117 A ATOM 195 C UNK A 1 -1.473 -11.632 1.393 0.00 0.00 +0.045 A ATOM 196 C UNK A 1 -2.536 -11.373 0.522 0.00 0.00 +0.007 A BRANCH 194 197 ATOM 197 O UNK A 1 -0.501 -11.364 3.574 0.00 0.00 -0.507 OA ATOM 198 H UNK A 1 0.099 -12.016 3.172 0.00 0.00 +0.292 HD ENDBRANCH 194 197 ENDBRANCH 190 191 ENDBRANCH 58 190 BRANCH 53 199 ATOM 199 C UNK A 1 -7.288 -7.648 1.368 0.00 0.00 +0.067 C BRANCH 199 200 ATOM 200 C UNK A 1 -8.597 -8.254 1.831 0.00 0.00 -0.045 A ATOM 201 C UNK A 1 -9.005 -9.521 1.389 0.00 0.00 +0.007 A ATOM 202 C UNK A 1 -10.239 -10.045 1.774 0.00 0.00 +0.045 A ATOM 203 C UNK A 1 -11.070 -9.300 2.607 0.00 0.00 +0.117 A ATOM 204 C UNK A 1 -10.679 -8.052 3.069 0.00 0.00 +0.045 A ATOM 205 C UNK A 1 -9.444 -7.529 2.683 0.00 0.00 +0.007 A BRANCH 203 206 ATOM 206 O UNK A 1 -12.290 -9.770 2.995 0.00 0.00 -0.507 OA ATOM 207 H UNK A 1 -12.411 -10.657 2.616 0.00 0.00 +0.292 HD ENDBRANCH 203 206 ENDBRANCH 199 200 ENDBRANCH 53 199 TORSDOF 53