REMARK Name = BDB013811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 9.447 1.616 -0.560 0.00 0.00 +0.237 C ATOM 2 N LIG 1 8.435 1.365 -1.469 0.00 0.00 -0.294 N ATOM 3 C LIG 1 7.034 0.911 -1.235 0.00 0.00 +0.113 C ATOM 4 C LIG 1 6.862 -0.532 -1.838 0.00 0.00 +0.102 C ATOM 5 C LIG 1 5.659 -0.727 -2.749 0.00 0.00 +0.219 C ATOM 6 N LIG 1 4.363 -0.720 -2.381 0.00 0.00 -0.302 N ATOM 7 H LIG 1 3.809 -0.676 -3.235 0.00 0.00 +0.150 HD ATOM 8 CA LIG 1 3.555 -1.192 -1.238 0.00 0.00 +0.186 C ATOM 9 C LIG 1 3.499 -2.727 -1.132 0.00 0.00 +0.069 C ATOM 10 C LIG 1 2.158 -3.185 -0.603 0.00 0.00 -0.045 A ATOM 11 C LIG 1 1.943 -3.295 0.774 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.668 -3.573 1.264 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -0.411 -3.749 0.394 0.00 0.00 +0.121 A ATOM 14 O LIG 1 -1.613 -3.941 1.009 0.00 0.00 -0.486 OA ATOM 15 C LIG 1 -2.804 -3.733 0.244 0.00 0.00 +0.287 C ATOM 16 C LIG 1 -3.858 -3.097 1.079 0.00 0.00 +0.120 A ATOM 17 N LIG 1 -4.856 -3.822 1.683 0.00 0.00 -0.131 NA ATOM 18 N LIG 1 -5.657 -2.975 2.312 0.00 0.00 -0.065 NA ATOM 19 N LIG 1 -5.142 -1.742 2.176 0.00 0.00 -0.246 N ATOM 20 C LIG 1 -5.753 -0.590 2.806 0.00 0.00 +0.138 C ATOM 21 C LIG 1 -7.060 -0.108 2.141 0.00 0.00 +0.167 C ATOM 22 C LIG 1 -6.977 0.212 0.632 0.00 0.00 +0.156 C ATOM 23 C LIG 1 -8.229 0.670 -0.089 0.00 0.00 +0.089 C ATOM 24 C LIG 1 -8.215 2.139 -0.537 0.00 0.00 +0.086 C ATOM 25 C LIG 1 -7.673 2.302 -1.958 0.00 0.00 +0.217 C ATOM 26 N LIG 1 -6.659 3.154 -2.267 0.00 0.00 -0.302 N ATOM 27 H LIG 1 -6.646 3.305 -3.276 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 -5.289 3.110 -1.734 0.00 0.00 +0.186 C ATOM 29 C LIG 1 -4.483 1.957 -2.368 0.00 0.00 +0.069 C ATOM 30 C LIG 1 -3.062 1.856 -1.860 0.00 0.00 -0.045 A ATOM 31 C LIG 1 -1.986 2.074 -2.731 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -0.673 1.989 -2.266 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -0.429 1.708 -0.922 0.00 0.00 +0.121 A ATOM 34 O LIG 1 0.837 1.603 -0.420 0.00 0.00 -0.486 OA ATOM 35 C LIG 1 1.582 2.831 -0.566 0.00 0.00 +0.287 C ATOM 36 C LIG 1 2.858 2.600 -1.284 0.00 0.00 +0.120 A ATOM 37 N LIG 1 2.902 2.439 -2.644 0.00 0.00 -0.131 NA ATOM 38 N LIG 1 4.165 2.244 -3.003 0.00 0.00 -0.065 NA ATOM 39 N LIG 1 4.905 2.216 -1.880 0.00 0.00 -0.246 N ATOM 40 C LIG 1 4.136 2.490 -0.784 0.00 0.00 +0.137 A ATOM 41 C LIG 1 -1.487 1.461 -0.054 0.00 0.00 +0.046 A ATOM 42 C LIG 1 -2.800 1.549 -0.518 0.00 0.00 +0.007 A ATOM 43 O LIG 1 -8.236 1.735 -2.899 0.00 0.00 -0.275 OA ATOM 44 O LIG 1 -5.882 0.331 0.082 0.00 0.00 -0.295 OA ATOM 45 N LIG 1 -8.137 -0.688 2.957 0.00 0.00 -0.288 N ATOM 46 C LIG 1 -8.584 -2.014 2.741 0.00 0.00 +0.237 C ATOM 47 O LIG 1 -8.512 -2.883 3.617 0.00 0.00 -0.274 OA ATOM 48 C LIG 1 -7.671 -0.480 4.327 0.00 0.00 +0.111 C ATOM 49 C LIG 1 -6.176 -0.820 4.286 0.00 0.00 +0.048 C ATOM 50 C LIG 1 -4.020 -1.766 1.398 0.00 0.00 +0.137 A ATOM 51 C LIG 1 -0.184 -3.728 -0.980 0.00 0.00 +0.046 A ATOM 52 C LIG 1 1.092 -3.428 -1.476 0.00 0.00 +0.007 A ATOM 53 O LIG 1 5.867 -0.791 -3.966 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 6.332 2.125 -1.901 0.00 0.00 +0.131 C ATOM 55 C LIG 1 7.088 2.294 -3.219 0.00 0.00 +0.047 C ATOM 56 C LIG 1 8.527 1.963 -2.811 0.00 0.00 +0.110 C ATOM 57 O LIG 1 10.460 2.247 -0.927 0.00 0.00 -0.274 OA ENDROOT BRANCH 28 58 ATOM 58 C LIG 1 -4.628 4.429 -2.137 0.00 0.00 +0.328 C ATOM 59 O LIG 1 -4.666 4.894 -3.269 0.00 0.00 -0.249 OA BRANCH 58 60 ATOM 60 O LIG 1 -3.961 4.982 -1.083 0.00 0.00 -0.467 OA ATOM 61 C LIG 1 -3.286 6.198 -1.411 0.00 0.00 +0.280 C ENDBRANCH 58 60 ENDBRANCH 28 58 BRANCH 8 62 ATOM 62 C LIG 1 3.821 -0.524 0.123 0.00 0.00 +0.326 C ATOM 63 O LIG 1 4.931 -0.285 0.577 0.00 0.00 -0.249 OA BRANCH 62 64 ATOM 64 OXT LIG 1 2.706 -0.197 0.819 0.00 0.00 -0.479 OA ATOM 65 HXT LIG 1 1.851 -0.382 0.367 0.00 0.00 +0.295 HD ENDBRANCH 62 64 ENDBRANCH 8 62 BRANCH 1 66 ATOM 66 C LIG 1 9.355 1.105 0.903 0.00 0.00 +0.164 C BRANCH 66 67 ATOM 67 C LIG 1 8.969 2.188 1.961 0.00 0.00 -0.011 C ATOM 68 C LIG 1 9.966 3.366 1.988 0.00 0.00 +0.013 C ATOM 69 C LIG 1 8.933 1.556 3.371 0.00 0.00 +0.013 C ATOM 70 C LIG 1 7.567 2.765 1.694 0.00 0.00 +0.013 C ENDBRANCH 66 67 BRANCH 66 72 ATOM 71 C LIG 1 10.983 -0.596 1.788 0.00 0.00 +0.230 C ATOM 72 N LIG 1 10.711 0.582 1.136 0.00 0.00 -0.302 N ATOM 73 H LIG 1 11.437 1.021 0.578 0.00 0.00 +0.150 HD ATOM 74 O LIG 1 10.106 -1.253 2.356 0.00 0.00 -0.274 OA BRANCH 71 75 ATOM 75 C LIG 1 12.454 -1.080 1.723 0.00 0.00 +0.137 C ATOM 76 C LIG 1 13.503 0.029 1.718 0.00 0.00 +0.034 C BRANCH 75 78 ATOM 77 C LIG 1 12.333 -1.594 -0.698 0.00 0.00 +0.101 C ATOM 78 N LIG 1 12.647 -2.063 0.643 0.00 0.00 -0.309 NA ATOM 79 H LIG 1 13.594 -2.433 0.671 0.00 0.00 +0.122 HD ENDBRANCH 75 78 ENDBRANCH 71 75 ENDBRANCH 66 72 ENDBRANCH 1 66 BRANCH 24 80 ATOM 80 C LIG 1 -7.782 3.123 0.565 0.00 0.00 +0.048 C BRANCH 80 81 ATOM 81 C LIG 1 -7.985 4.596 0.281 0.00 0.00 -0.046 A ATOM 82 C LIG 1 -6.969 5.516 0.586 0.00 0.00 +0.012 A ATOM 83 C LIG 1 -7.124 6.892 0.340 0.00 0.00 -0.018 A ATOM 84 C LIG 1 -8.336 7.365 -0.210 0.00 0.00 -0.018 A ATOM 85 C LIG 1 -8.493 8.738 -0.461 0.00 0.00 +0.008 A ATOM 86 C LIG 1 -7.466 9.638 -0.169 0.00 0.00 +0.001 A ATOM 87 C LIG 1 -6.272 9.175 0.380 0.00 0.00 +0.001 A ATOM 88 C LIG 1 -9.359 6.448 -0.488 0.00 0.00 +0.009 A ATOM 89 C LIG 1 -6.103 7.812 0.632 0.00 0.00 +0.008 A ATOM 90 C LIG 1 -9.189 5.083 -0.237 0.00 0.00 +0.004 A ENDBRANCH 80 81 ENDBRANCH 24 80 BRANCH 46 91 ATOM 91 C LIG 1 -9.281 -2.334 1.405 0.00 0.00 +0.164 C BRANCH 91 92 ATOM 92 C LIG 1 -10.841 -2.362 1.526 0.00 0.00 -0.011 C ATOM 93 C LIG 1 -11.469 -2.711 0.159 0.00 0.00 +0.013 C ATOM 94 C LIG 1 -11.335 -3.400 2.552 0.00 0.00 +0.013 C ATOM 95 C LIG 1 -11.376 -0.982 1.947 0.00 0.00 +0.013 C ENDBRANCH 91 92 BRANCH 91 96 ATOM 96 N LIG 1 -8.754 -3.614 0.936 0.00 0.00 -0.302 N ATOM 97 H LIG 1 -8.622 -4.341 1.634 0.00 0.00 +0.150 HD ATOM 98 C LIG 1 -8.276 -3.789 -0.346 0.00 0.00 +0.230 C ATOM 99 O LIG 1 -8.188 -2.844 -1.127 0.00 0.00 -0.274 OA BRANCH 98 100 ATOM 100 C LIG 1 -7.986 -5.260 -0.744 0.00 0.00 +0.137 C ATOM 101 C LIG 1 -6.849 -5.888 0.053 0.00 0.00 +0.034 C BRANCH 100 102 ATOM 102 N LIG 1 -7.850 -5.402 -2.214 0.00 0.00 -0.309 NA ATOM 103 H LIG 1 -8.550 -4.783 -2.639 0.00 0.00 +0.122 HD ATOM 104 C LIG 1 -6.546 -5.009 -2.738 0.00 0.00 +0.101 C ENDBRANCH 100 102 ENDBRANCH 98 100 ENDBRANCH 91 96 ENDBRANCH 46 91 BRANCH 4 105 ATOM 105 C LIG 1 7.045 -1.666 -0.814 0.00 0.00 +0.049 C BRANCH 105 106 ATOM 106 C LIG 1 7.921 -2.824 -1.250 0.00 0.00 -0.046 A ATOM 107 C LIG 1 8.871 -3.333 -0.351 0.00 0.00 +0.012 A ATOM 108 C LIG 1 9.667 -4.445 -0.673 0.00 0.00 -0.018 A ATOM 109 C LIG 1 9.509 -5.074 -1.925 0.00 0.00 -0.018 A ATOM 110 C LIG 1 10.303 -6.193 -2.237 0.00 0.00 +0.008 A ATOM 111 C LIG 1 11.239 -6.682 -1.324 0.00 0.00 +0.001 A ATOM 112 C LIG 1 11.400 -6.058 -0.091 0.00 0.00 +0.001 A ATOM 113 C LIG 1 8.559 -4.561 -2.825 0.00 0.00 +0.009 A ATOM 114 C LIG 1 10.616 -4.946 0.234 0.00 0.00 +0.008 A ATOM 115 C LIG 1 7.767 -3.458 -2.488 0.00 0.00 +0.004 A ENDBRANCH 105 106 ENDBRANCH 4 105 TORSDOF 18