REMARK Name = BDB049120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -3.089 1.024 -0.081 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 0 -3.160 0.659 1.421 0.00 0.00 +0.234 C ATOM 3 N UNK A 0 -2.632 -0.577 1.732 0.00 0.00 -0.307 N ATOM 4 H UNK A 0 -2.547 -1.247 0.974 0.00 0.00 +0.149 HD ATOM 5 O UNK A 0 -3.637 1.429 2.256 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C UNK A 0 -2.706 -1.149 3.072 0.00 0.00 +0.103 C ATOM 7 C UNK A 0 -3.809 -2.200 3.110 0.00 0.00 -0.024 A ATOM 8 C UNK A 0 -3.522 -3.581 3.104 0.00 0.00 -0.042 A ATOM 9 C UNK A 0 -4.577 -4.511 3.112 0.00 0.00 +0.004 A ATOM 10 C UNK A 0 -5.907 -4.072 3.093 0.00 0.00 +0.000 A ATOM 11 C UNK A 0 -6.192 -2.716 3.100 0.00 0.00 +0.000 A ATOM 12 C UNK A 0 -2.107 -4.098 3.177 0.00 0.00 +0.035 C ATOM 13 C UNK A 0 -1.067 -3.053 2.779 0.00 0.00 +0.007 C ATOM 14 C UNK A 0 -5.149 -1.788 3.111 0.00 0.00 +0.006 A ATOM 15 C UNK A 0 -1.343 -1.729 3.481 0.00 0.00 +0.027 C ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 N UNK A 0 -4.419 1.529 -0.464 0.00 0.00 -0.302 N ATOM 17 H UNK A 0 -4.595 2.495 -0.219 0.00 0.00 +0.150 HD ATOM 18 C UNK A 0 -5.483 0.646 -0.489 0.00 0.00 +0.235 C ATOM 19 O UNK A 0 -5.293 -0.572 -0.387 0.00 0.00 -0.274 OA BRANCH 18 20 ATOM 20 C UNK A 0 -6.926 1.231 -0.652 0.00 0.00 +0.174 C BRANCH 20 21 ATOM 21 N UNK A 0 -7.745 0.033 -0.953 0.00 0.00 -0.302 N ATOM 22 H UNK A 0 -7.535 -0.731 -0.318 0.00 0.00 +0.150 HD ATOM 23 C UNK A 0 -7.982 -0.359 -2.261 0.00 0.00 +0.230 C ATOM 24 O UNK A 0 -7.888 0.435 -3.202 0.00 0.00 -0.274 OA BRANCH 23 25 ATOM 25 C UNK A 0 -8.437 -1.846 -2.461 0.00 0.00 +0.137 C ATOM 26 C UNK A 0 -7.584 -2.818 -1.645 0.00 0.00 +0.034 C BRANCH 25 27 ATOM 27 N UNK A 0 -8.277 -2.261 -3.879 0.00 0.00 -0.309 NA ATOM 28 H UNK A 0 -7.410 -1.851 -4.234 0.00 0.00 +0.122 HD ATOM 29 C UNK A 0 -9.371 -1.862 -4.737 0.00 0.00 +0.101 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 20 21 BRANCH 20 30 ATOM 30 C UNK A 0 -7.456 2.031 0.592 0.00 0.00 +0.038 C ATOM 31 C UNK A 0 -7.297 1.275 1.926 0.00 0.00 +0.025 C ATOM 32 C UNK A 0 -6.734 3.391 0.727 0.00 0.00 +0.025 C BRANCH 30 33 ATOM 33 S UNK A 0 -9.240 2.564 0.336 0.00 0.00 -0.143 S BRANCH 33 34 ATOM 34 C UNK A 0 -10.201 1.046 0.673 0.00 0.00 +0.165 C BRANCH 34 35 ATOM 35 C UNK A 0 -10.904 0.496 -0.563 0.00 0.00 +0.223 C ATOM 36 N SER A 1 -11.114 1.376 -1.592 0.00 0.00 -0.307 N ATOM 37 H SER A 1 -10.526 2.212 -1.571 0.00 0.00 +0.149 HD ATOM 38 O UNK A 0 -11.278 -0.677 -0.614 0.00 0.00 -0.275 OA BRANCH 36 39 ATOM 39 CA SER A 1 -11.499 0.915 -2.925 0.00 0.00 +0.124 C BRANCH 39 40 ATOM 40 C SER A 1 -12.987 0.532 -2.994 0.00 0.00 +0.180 C BRANCH 40 41 ATOM 41 O SER A 1 -13.812 1.639 -2.635 0.00 0.00 -0.393 OA ATOM 42 H SER A 1 -13.467 1.948 -1.779 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 39 40 BRANCH 39 43 ATOM 43 CB SER A 1 -11.132 1.996 -3.955 0.00 0.00 +0.180 C BRANCH 43 44 ATOM 44 OG SER A 1 -9.787 2.451 -3.755 0.00 0.00 -0.393 OA ATOM 45 H SER A 1 -9.181 1.678 -3.782 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 36 39 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 20 30 ENDBRANCH 18 20 ENDBRANCH 1 16 BRANCH 1 46 ATOM 46 C UNK A 0 -2.014 2.102 -0.309 0.00 0.00 +0.067 C BRANCH 46 50 ATOM 47 C UNK A 0 1.970 1.124 1.115 0.00 0.00 -0.043 A ATOM 48 C UNK A 0 1.601 0.840 -0.209 0.00 0.00 +0.004 A ATOM 49 C UNK A 0 0.314 1.137 -0.674 0.00 0.00 +0.004 A ATOM 50 C UNK A 0 -0.627 1.742 0.172 0.00 0.00 -0.045 A ATOM 51 C UNK A 0 -0.256 2.022 1.491 0.00 0.00 +0.004 A ATOM 52 C UNK A 0 1.020 1.716 1.958 0.00 0.00 +0.004 A BRANCH 47 57 ATOM 53 C UNK A 0 6.789 1.959 1.600 0.00 0.00 +0.237 C ATOM 54 N UNK A 0 5.640 1.253 1.338 0.00 0.00 -0.288 N ATOM 55 C UNK A 0 5.490 -0.155 0.965 0.00 0.00 +0.163 C ATOM 56 C UNK A 0 4.025 -0.472 1.310 0.00 0.00 +0.041 C ATOM 57 C UNK A 0 3.363 0.882 1.639 0.00 0.00 +0.039 C ATOM 58 C UNK A 0 4.371 1.935 1.182 0.00 0.00 +0.117 C ATOM 59 O UNK A 0 6.822 3.191 1.541 0.00 0.00 -0.274 OA BRANCH 55 60 ATOM 60 C UNK A 0 5.682 -0.358 -0.563 0.00 0.00 +0.234 C ATOM 61 N UNK A 0 6.797 -1.114 -0.903 0.00 0.00 -0.307 N ATOM 62 H UNK A 0 7.641 -0.763 -0.441 0.00 0.00 +0.149 HD ATOM 63 O UNK A 0 4.916 0.123 -1.391 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C UNK A 0 7.040 -1.488 -2.300 0.00 0.00 +0.103 C ATOM 65 C UNK A 0 8.329 -2.294 -2.512 0.00 0.00 -0.024 A ATOM 66 C UNK A 0 8.544 -2.820 -3.812 0.00 0.00 -0.042 A ATOM 67 C UNK A 0 9.713 -3.527 -4.106 0.00 0.00 +0.004 A ATOM 68 C UNK A 0 10.665 -3.738 -3.110 0.00 0.00 +0.000 A ATOM 69 C UNK A 0 10.459 -3.235 -1.827 0.00 0.00 +0.000 A ATOM 70 C UNK A 0 7.495 -2.576 -4.868 0.00 0.00 +0.035 C ATOM 71 C UNK A 0 6.097 -2.835 -4.306 0.00 0.00 +0.007 C ATOM 72 C UNK A 0 9.297 -2.524 -1.525 0.00 0.00 +0.006 A ATOM 73 C UNK A 0 5.872 -2.327 -2.877 0.00 0.00 +0.027 C ENDBRANCH 61 64 ENDBRANCH 55 60 BRANCH 53 74 ATOM 74 C UNK A 0 8.034 1.184 2.084 0.00 0.00 +0.164 C BRANCH 74 76 ATOM 75 C UNK A 0 9.612 1.399 0.218 0.00 0.00 +0.230 C ATOM 76 N UNK A 0 9.191 1.825 1.452 0.00 0.00 -0.302 N ATOM 77 H UNK A 0 9.271 2.820 1.627 0.00 0.00 +0.150 HD ATOM 78 O UNK A 0 9.083 0.439 -0.338 0.00 0.00 -0.274 OA BRANCH 75 79 ATOM 79 C UNK A 0 10.735 2.215 -0.450 0.00 0.00 +0.137 C ATOM 80 C UNK A 0 11.673 2.949 0.509 0.00 0.00 +0.034 C BRANCH 79 82 ATOM 81 C UNK A 0 9.299 4.133 -1.081 0.00 0.00 +0.101 C ATOM 82 N UNK A 0 10.195 3.072 -1.523 0.00 0.00 -0.309 NA ATOM 83 H UNK A 0 9.703 2.478 -2.190 0.00 0.00 +0.122 HD ENDBRANCH 79 82 ENDBRANCH 75 79 ENDBRANCH 74 76 BRANCH 74 84 ATOM 84 C UNK A 0 8.167 1.163 3.642 0.00 0.00 -0.011 C ATOM 85 C UNK A 0 9.460 0.406 4.026 0.00 0.00 +0.013 C ATOM 86 C UNK A 0 8.227 2.576 4.263 0.00 0.00 +0.013 C ATOM 87 C UNK A 0 6.987 0.404 4.274 0.00 0.00 +0.013 C ENDBRANCH 74 84 ENDBRANCH 53 74 ENDBRANCH 47 57 ENDBRANCH 46 50 ENDBRANCH 1 46 TORSDOF 26