REMARK Name = BDB065203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 2 -8.700 1.822 2.069 0.00 0.00 +0.108 C ATOM 2 C UNK A 2 -9.327 0.432 1.674 0.00 0.00 +0.237 C ATOM 3 O UNK A 2 -8.674 -0.616 1.742 0.00 0.00 -0.273 OA ATOM 4 N UNK A 2 -10.589 0.438 1.131 0.00 0.00 -0.302 N ATOM 5 H UNK A 2 -10.793 1.278 0.588 0.00 0.00 +0.150 HD ATOM 6 C UNK A 2 -11.204 -0.796 0.670 0.00 0.00 +0.159 C ATOM 7 C UNK A 2 -10.618 -1.254 -0.684 0.00 0.00 +0.234 C ATOM 8 O UNK A 2 -10.326 -0.451 -1.570 0.00 0.00 -0.274 OA ATOM 9 N UNK A 2 -10.537 -2.595 -0.950 0.00 0.00 -0.302 N ATOM 10 H UNK A 2 -10.175 -2.783 -1.885 0.00 0.00 +0.150 HD ATOM 11 C UNK A 2 -10.274 -3.683 0.013 0.00 0.00 +0.163 C ATOM 12 C UNK A 2 -9.427 -4.740 -0.739 0.00 0.00 +0.234 C ATOM 13 O UNK A 2 -9.337 -4.735 -1.973 0.00 0.00 -0.274 OA ATOM 14 N UNK A 2 -8.746 -5.715 -0.075 0.00 0.00 -0.302 N ATOM 15 H UNK A 2 -8.325 -6.388 -0.707 0.00 0.00 +0.150 HD ATOM 16 C UNK A 2 -8.491 -5.866 1.367 0.00 0.00 +0.165 C ATOM 17 C UNK A 2 -7.367 -4.891 1.778 0.00 0.00 +0.234 C ATOM 18 O UNK A 2 -7.364 -4.363 2.882 0.00 0.00 -0.274 OA ATOM 19 N UNK A 2 -6.372 -4.769 0.831 0.00 0.00 -0.303 N ATOM 20 H UNK A 2 -6.590 -5.143 -0.085 0.00 0.00 +0.149 HD ATOM 21 C UNK A 2 -5.304 -3.768 0.863 0.00 0.00 +0.156 C ATOM 22 C UNK A 2 -5.823 -2.350 1.083 0.00 0.00 +0.038 C ATOM 23 C UNK A 2 -4.152 -4.074 1.851 0.00 0.00 +0.234 C ATOM 24 O UNK A 2 -4.345 -4.328 3.043 0.00 0.00 -0.274 OA ATOM 25 N UNK A 2 -2.844 -4.008 1.435 0.00 0.00 -0.302 N ATOM 26 H UNK A 2 -2.233 -4.200 2.219 0.00 0.00 +0.150 HD ATOM 27 C UNK A 2 -2.284 -4.359 0.115 0.00 0.00 +0.159 C ATOM 28 C UNK A 2 -2.670 -3.321 -0.969 0.00 0.00 +0.234 C ATOM 29 O UNK A 2 -3.107 -2.204 -0.689 0.00 0.00 -0.274 OA ATOM 30 N UNK A 2 -2.452 -3.539 -2.302 0.00 0.00 -0.302 N ATOM 31 H UNK A 2 -2.869 -2.769 -2.822 0.00 0.00 +0.150 HD ATOM 32 C UNK A 2 -1.147 -3.903 -2.884 0.00 0.00 +0.159 C ATOM 33 C UNK A 2 -0.231 -2.635 -3.023 0.00 0.00 +0.234 C ATOM 34 O UNK A 2 0.807 -2.651 -3.685 0.00 0.00 -0.274 OA ATOM 35 N UNK A 2 -0.638 -1.517 -2.321 0.00 0.00 -0.300 N ATOM 36 H UNK A 2 -1.338 -1.643 -1.599 0.00 0.00 +0.150 HD ATOM 37 C UNK A 2 0.145 -0.270 -2.209 0.00 0.00 +0.108 C ATOM 38 C UNK A 2 0.498 0.301 -3.588 0.00 0.00 +0.041 C ATOM 39 C UNK A 2 -0.676 0.753 -1.379 0.00 0.00 +0.035 C ATOM 40 C UNK A 2 -2.068 1.096 -1.947 0.00 0.00 +0.007 C ATOM 41 C UNK A 2 -2.157 2.411 -2.737 0.00 0.00 +0.027 C ATOM 42 C UNK A 2 -1.722 3.640 -1.990 0.00 0.00 -0.031 C ATOM 43 C UNK A 2 -2.330 4.200 -0.934 0.00 0.00 -0.031 C ATOM 44 C UNK A 2 -3.589 3.736 -0.251 0.00 0.00 +0.027 C ATOM 45 C UNK A 2 -3.271 3.195 1.145 0.00 0.00 +0.004 C ATOM 46 C UNK A 2 -4.451 2.496 1.824 0.00 0.00 +0.000 C ATOM 47 C UNK A 2 -5.615 3.425 2.196 0.00 0.00 +0.000 C ATOM 48 C UNK A 2 -6.794 3.453 1.214 0.00 0.00 +0.003 C ATOM 49 C UNK A 2 -7.587 2.142 1.028 0.00 0.00 +0.035 C ATOM 50 C UNK A 2 -8.112 1.574 3.477 0.00 0.00 +0.041 C ENDROOT BRANCH 37 51 ATOM 51 C UNK A 2 1.435 -0.607 -1.388 0.00 0.00 +0.238 C ATOM 52 N UNK A 2 2.390 0.383 -1.361 0.00 0.00 -0.291 N ATOM 53 H UNK A 2 2.217 1.305 -1.726 0.00 0.00 +0.151 HD ATOM 54 O UNK A 2 1.580 -1.658 -0.760 0.00 0.00 -0.273 OA BRANCH 52 55 ATOM 55 C UNK A 2 3.683 0.123 -0.814 0.00 0.00 +0.267 C BRANCH 55 56 ATOM 56 O UNK A 2 4.473 1.288 -1.014 0.00 0.00 -0.361 OA BRANCH 56 57 ATOM 57 C UNK A 2 4.993 1.417 -2.343 0.00 0.00 +0.171 C BRANCH 57 58 ATOM 58 C UNK A 2 6.280 0.630 -2.539 0.00 0.00 +0.124 C BRANCH 58 59 ATOM 59 C UNK A 2 7.453 1.328 -1.902 0.00 0.00 +0.216 C ATOM 60 N UNK A 2 7.426 1.348 -0.530 0.00 0.00 -0.304 N ATOM 61 H UNK A 2 6.601 1.015 -0.043 0.00 0.00 +0.149 HD ATOM 62 O UNK A 2 8.363 1.822 -2.567 0.00 0.00 -0.276 OA BRANCH 60 63 ATOM 63 C UNK A 2 8.547 1.855 0.273 0.00 0.00 +0.159 C BRANCH 63 64 ATOM 64 C UNK A 2 9.028 0.619 1.060 0.00 0.00 +0.234 C ATOM 65 N UNK A 2 9.792 -0.249 0.307 0.00 0.00 -0.303 N ATOM 66 H UNK A 2 10.052 0.015 -0.639 0.00 0.00 +0.149 HD ATOM 67 O UNK A 2 8.691 0.370 2.214 0.00 0.00 -0.274 OA BRANCH 65 68 ATOM 68 C UNK A 2 10.173 -1.574 0.784 0.00 0.00 +0.156 C ATOM 69 C UNK A 2 9.647 -2.623 -0.194 0.00 0.00 +0.038 C BRANCH 68 70 ATOM 70 C UNK A 2 11.707 -1.693 0.916 0.00 0.00 +0.236 C ATOM 71 N UNK A 2 12.302 -1.326 2.106 0.00 0.00 -0.286 N ATOM 72 C UNK A 2 13.556 -1.970 2.541 0.00 0.00 +0.164 C ATOM 73 C UNK A 2 13.525 -1.856 4.071 0.00 0.00 +0.065 C ATOM 74 C UNK A 2 12.715 -0.588 4.314 0.00 0.00 +0.134 C ATOM 75 C UNK A 2 11.642 -0.671 3.232 0.00 0.00 +0.140 C ATOM 76 O UNK A 2 12.419 -2.009 -0.048 0.00 0.00 -0.274 OA BRANCH 72 77 ATOM 77 C UNK A 2 14.893 -1.445 1.956 0.00 0.00 +0.234 C ATOM 78 N UNK A 2 14.844 -1.013 0.656 0.00 0.00 -0.302 N ATOM 79 H UNK A 2 13.966 -1.180 0.162 0.00 0.00 +0.150 HD ATOM 80 O UNK A 2 15.959 -1.565 2.557 0.00 0.00 -0.274 OA BRANCH 78 81 ATOM 81 C UNK A 2 16.070 -0.903 -0.133 0.00 0.00 +0.163 C BRANCH 81 82 ATOM 82 C UNK A 2 16.818 0.411 0.195 0.00 0.00 +0.234 C ATOM 83 N UNK A 2 18.184 0.275 0.270 0.00 0.00 -0.302 N ATOM 84 H UNK A 2 18.598 -0.655 0.289 0.00 0.00 +0.150 HD ATOM 85 O UNK A 2 16.250 1.500 0.299 0.00 0.00 -0.274 OA BRANCH 83 86 ATOM 86 C UNK A 2 19.106 1.386 0.504 0.00 0.00 +0.159 C BRANCH 86 87 ATOM 87 C UNK A 2 20.457 0.906 -0.073 0.00 0.00 +0.237 C ATOM 88 N UNK A 2 21.280 1.818 -0.694 0.00 0.00 -0.288 N ATOM 89 C UNK A 2 22.615 1.408 -1.128 0.00 0.00 +0.162 C ATOM 90 C UNK A 2 23.127 2.575 -1.977 0.00 0.00 +0.033 C ATOM 91 C UNK A 2 21.849 3.262 -2.440 0.00 0.00 +0.021 C ATOM 92 C UNK A 2 20.926 3.113 -1.241 0.00 0.00 +0.109 C ATOM 93 O UNK A 2 20.816 -0.273 0.059 0.00 0.00 -0.274 OA BRANCH 89 94 ATOM 94 C UNK A 2 23.546 1.193 0.074 0.00 0.00 +0.231 C ATOM 95 O UNK A 2 23.587 1.928 1.059 0.00 0.00 -0.274 OA ATOM 96 N UNK A 2 24.399 0.126 -0.029 0.00 0.00 -0.328 N ATOM 97 H UNK A 2 24.911 -0.063 0.826 0.00 0.00 +0.145 HD ATOM 98 H UNK A 2 24.057 -0.701 -0.508 0.00 0.00 +0.145 HD ENDBRANCH 89 94 ENDBRANCH 86 87 BRANCH 86 99 ATOM 99 C UNK A 2 19.241 1.658 2.010 0.00 0.00 +0.032 C BRANCH 99 100 ATOM 100 C UNK A 2 19.985 2.949 2.377 0.00 0.00 +0.005 C BRANCH 100 101 ATOM 101 C UNK A 2 19.291 4.261 1.965 0.00 0.00 -0.017 C ATOM 102 C UNK A 2 20.160 5.453 2.382 0.00 0.00 +0.007 C ATOM 103 C UNK A 2 17.894 4.407 2.571 0.00 0.00 +0.007 C ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 86 99 ENDBRANCH 83 86 ENDBRANCH 81 82 BRANCH 81 104 ATOM 104 C UNK A 2 15.750 -0.933 -1.636 0.00 0.00 +0.067 C BRANCH 104 105 ATOM 105 C UNK A 2 16.965 -1.157 -2.509 0.00 0.00 -0.045 A ATOM 106 C UNK A 2 17.558 -2.425 -2.591 0.00 0.00 +0.007 A ATOM 107 C UNK A 2 18.678 -2.625 -3.395 0.00 0.00 +0.045 A ATOM 108 C UNK A 2 19.209 -1.562 -4.116 0.00 0.00 +0.117 A ATOM 109 C UNK A 2 18.639 -0.295 -4.044 0.00 0.00 +0.045 A ATOM 110 C UNK A 2 17.516 -0.092 -3.240 0.00 0.00 +0.007 A BRANCH 108 111 ATOM 111 O UNK A 2 20.297 -1.807 -4.898 0.00 0.00 -0.507 OA ATOM 112 H UNK A 2 20.559 -0.976 -5.329 0.00 0.00 +0.292 HD ENDBRANCH 108 111 ENDBRANCH 104 105 ENDBRANCH 81 104 ENDBRANCH 78 81 ENDBRANCH 72 77 BRANCH 74 113 ATOM 113 O UNK A 2 13.519 0.577 4.186 0.00 0.00 -0.390 OA ATOM 114 H UNK A 2 13.832 0.667 3.269 0.00 0.00 +0.210 HD ENDBRANCH 74 113 ENDBRANCH 68 70 ENDBRANCH 65 68 ENDBRANCH 63 64 BRANCH 63 115 ATOM 115 C UNK A 2 8.097 3.014 1.167 0.00 0.00 +0.034 C BRANCH 115 116 ATOM 116 C UNK A 2 9.218 4.041 1.435 0.00 0.00 -0.015 C ATOM 117 C UNK A 2 8.681 5.200 2.277 0.00 0.00 +0.007 C ATOM 118 C UNK A 2 10.447 3.431 2.109 0.00 0.00 +0.007 C ENDBRANCH 115 116 ENDBRANCH 63 115 ENDBRANCH 60 63 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 52 55 ENDBRANCH 37 51 BRANCH 1 120 ATOM 119 C UNK A 2 -10.400 3.488 1.180 0.00 0.00 +0.234 C ATOM 120 N UNK A 2 -9.657 2.961 2.214 0.00 0.00 -0.300 N ATOM 121 H UNK A 2 -9.405 3.626 2.932 0.00 0.00 +0.150 HD ATOM 122 O UNK A 2 -10.569 2.895 0.115 0.00 0.00 -0.274 OA BRANCH 119 123 ATOM 123 C UNK A 2 -11.033 4.870 1.444 0.00 0.00 +0.163 C BRANCH 123 125 ATOM 124 C UNK A 2 -11.988 6.623 -0.045 0.00 0.00 +0.236 C ATOM 125 N UNK A 2 -11.634 5.318 0.196 0.00 0.00 -0.302 N ATOM 126 H UNK A 2 -11.938 4.578 -0.449 0.00 0.00 +0.150 HD ATOM 127 O UNK A 2 -11.844 7.501 0.807 0.00 0.00 -0.274 OA BRANCH 124 128 ATOM 128 C UNK A 2 -12.602 6.889 -1.439 0.00 0.00 +0.184 C BRANCH 128 130 ATOM 129 C THR A 1 -14.282 8.562 -0.817 0.00 0.00 +0.237 C ATOM 130 N UNK A 2 -13.099 8.262 -1.461 0.00 0.00 -0.300 N ATOM 131 H UNK A 2 -12.367 8.963 -1.500 0.00 0.00 +0.150 HD ATOM 132 O THR A 1 -15.092 7.687 -0.510 0.00 0.00 -0.274 OA BRANCH 129 133 ATOM 133 CA THR A 1 -14.458 10.050 -0.446 0.00 0.00 +0.187 C BRANCH 133 136 ATOM 134 C UNK A 0 -18.220 10.389 -0.495 0.00 0.00 +0.109 C ATOM 135 C UNK A 0 -16.807 10.476 -1.004 0.00 0.00 +0.211 C ATOM 136 N THR A 1 -15.850 10.241 -0.043 0.00 0.00 -0.302 N ATOM 137 H THR A 1 -16.128 9.695 0.767 0.00 0.00 +0.150 HD ATOM 138 O UNK A 0 -16.544 10.762 -2.168 0.00 0.00 -0.276 OA ENDBRANCH 133 136 BRANCH 133 139 ATOM 139 CB THR A 1 -13.460 10.430 0.672 0.00 0.00 +0.141 C ATOM 140 CG2 THR A 1 -13.643 11.870 1.136 0.00 0.00 +0.040 C BRANCH 139 141 ATOM 141 OG1 THR A 1 -13.601 9.584 1.818 0.00 0.00 -0.390 OA ATOM 142 HG1 THR A 1 -13.036 8.795 1.659 0.00 0.00 +0.210 HD ENDBRANCH 139 141 ENDBRANCH 133 139 ENDBRANCH 129 133 ENDBRANCH 128 130 BRANCH 128 143 ATOM 143 C UNK A 2 -11.566 6.686 -2.545 0.00 0.00 +0.187 C BRANCH 143 144 ATOM 144 O UNK A 2 -10.598 7.742 -2.532 0.00 0.00 -0.393 OA ATOM 145 H UNK A 2 -10.061 7.643 -3.338 0.00 0.00 +0.209 HD ENDBRANCH 143 144 ENDBRANCH 128 143 ENDBRANCH 124 128 ENDBRANCH 123 125 BRANCH 123 146 ATOM 146 C UNK A 2 -11.999 4.876 2.644 0.00 0.00 +0.067 C BRANCH 146 147 ATOM 147 C UNK A 2 -13.155 3.904 2.581 0.00 0.00 -0.045 A ATOM 148 C UNK A 2 -13.135 2.735 3.351 0.00 0.00 +0.004 A ATOM 149 C UNK A 2 -14.233 1.867 3.354 0.00 0.00 +0.000 A ATOM 150 C UNK A 2 -15.346 2.151 2.571 0.00 0.00 +0.000 A ATOM 151 C UNK A 2 -15.374 3.305 1.795 0.00 0.00 +0.000 A ATOM 152 C UNK A 2 -14.280 4.179 1.795 0.00 0.00 +0.004 A ENDBRANCH 146 147 ENDBRANCH 123 146 ENDBRANCH 119 123 ENDBRANCH 1 120 BRANCH 32 153 ATOM 153 C UNK A 2 -1.313 -4.482 -4.309 0.00 0.00 +0.034 C BRANCH 153 154 ATOM 154 C UNK A 2 -1.966 -5.864 -4.494 0.00 0.00 -0.015 C ATOM 155 C UNK A 2 -3.421 -5.933 -4.040 0.00 0.00 +0.007 C ATOM 156 C UNK A 2 -1.126 -6.984 -3.887 0.00 0.00 +0.007 C ENDBRANCH 153 154 ENDBRANCH 32 153 BRANCH 27 157 ATOM 157 C UNK A 2 -2.595 -5.822 -0.243 0.00 0.00 +0.034 C BRANCH 157 158 ATOM 158 C UNK A 2 -1.985 -6.837 0.757 0.00 0.00 -0.015 C ATOM 159 C UNK A 2 -3.078 -7.616 1.486 0.00 0.00 +0.007 C ATOM 160 C UNK A 2 -1.047 -7.809 0.040 0.00 0.00 +0.007 C ENDBRANCH 157 158 ENDBRANCH 27 157 BRANCH 16 161 ATOM 161 C UNK A 2 -8.028 -7.292 1.722 0.00 0.00 +0.085 C BRANCH 161 162 ATOM 162 C UNK A 2 -8.993 -8.363 1.308 0.00 0.00 +0.019 A ATOM 163 N UNK A 2 -9.903 -8.916 2.183 0.00 0.00 -0.358 N ATOM 164 H UNK A 2 -10.023 -8.653 3.150 0.00 0.00 +0.166 HD ATOM 165 C UNK A 2 -10.640 -9.892 1.551 0.00 0.00 +0.047 A ATOM 166 C UNK A 2 -10.182 -9.972 0.236 0.00 0.00 -0.000 A ATOM 167 C UNK A 2 -10.767 -10.911 -0.635 0.00 0.00 +0.010 A ATOM 168 C UNK A 2 -11.797 -11.736 -0.163 0.00 0.00 +0.001 A ATOM 169 C UNK A 2 -12.238 -11.634 1.155 0.00 0.00 +0.002 A ATOM 170 C UNK A 2 -11.669 -10.710 2.038 0.00 0.00 +0.026 A ATOM 171 C UNK A 2 -9.146 -9.012 0.095 0.00 0.00 +0.031 A ENDBRANCH 161 162 ENDBRANCH 16 161 BRANCH 11 172 ATOM 172 C UNK A 2 -11.566 -4.276 0.611 0.00 0.00 +0.067 C BRANCH 172 173 ATOM 173 C UNK A 2 -12.356 -5.186 -0.302 0.00 0.00 -0.045 A ATOM 174 C UNK A 2 -13.085 -4.678 -1.383 0.00 0.00 +0.007 A ATOM 175 C UNK A 2 -13.779 -5.539 -2.239 0.00 0.00 +0.045 A ATOM 176 C UNK A 2 -13.744 -6.910 -2.016 0.00 0.00 +0.117 A ATOM 177 C UNK A 2 -13.037 -7.435 -0.940 0.00 0.00 +0.045 A ATOM 178 C UNK A 2 -12.352 -6.569 -0.086 0.00 0.00 +0.007 A BRANCH 176 179 ATOM 179 O UNK A 2 -14.405 -7.720 -2.886 0.00 0.00 -0.507 OA ATOM 180 H UNK A 2 -14.293 -8.636 -2.594 0.00 0.00 +0.292 HD ENDBRANCH 176 179 ENDBRANCH 172 173 ENDBRANCH 11 172 BRANCH 6 181 ATOM 181 C UNK A 2 -12.730 -0.653 0.555 0.00 0.00 +0.043 C BRANCH 181 182 ATOM 182 C UNK A 2 -13.213 0.473 -0.371 0.00 0.00 +0.123 C BRANCH 182 183 ATOM 183 C UNK A 2 -14.699 0.406 -0.598 0.00 0.00 +0.305 C ATOM 184 O UNK A 2 -15.459 -0.487 -0.258 0.00 0.00 -0.251 OA BRANCH 183 185 ATOM 185 O UNK A 2 -15.152 1.461 -1.301 0.00 0.00 -0.481 OA ATOM 186 H UNK A 2 -16.110 1.277 -1.410 0.00 0.00 +0.295 HD ENDBRANCH 183 185 ENDBRANCH 182 183 ENDBRANCH 181 182 ENDBRANCH 6 181 TORSDOF 51