REMARK Name = LIG001103 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.328 1.065 -1.020 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -2.008 0.568 -0.977 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -1.694 -0.626 -1.633 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -2.671 -1.311 -2.361 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -3.968 -0.817 -2.426 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -4.299 0.357 -1.752 0.00 0.00 +0.011 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 -1.119 1.310 -0.246 0.00 0.00 -0.482 OA BRANCH 7 8 ATOM 8 C LIG 1 0.265 1.015 -0.325 0.00 0.00 +0.324 C BRANCH 8 9 ATOM 9 C LIG 1 0.773 -0.036 0.672 0.00 0.00 +0.251 C ATOM 10 N LIG 1 2.130 -0.156 0.839 0.00 0.00 -0.313 N ATOM 11 H LIG 1 2.367 -0.808 1.582 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 0.036 -0.785 1.313 0.00 0.00 -0.272 OA BRANCH 10 13 ATOM 13 C LIG 1 3.139 0.762 0.358 0.00 0.00 +0.104 C BRANCH 13 14 ATOM 14 C LIG 1 4.559 0.287 0.657 0.00 0.00 +0.019 C BRANCH 14 15 ATOM 15 C LIG 1 4.933 -0.977 -0.126 0.00 0.00 +0.002 C BRANCH 15 16 ATOM 16 C LIG 1 6.374 -1.437 0.127 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 7.394 -0.944 -0.906 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 7.673 0.561 -0.919 0.00 0.00 +0.002 C BRANCH 18 19 ATOM 19 C LIG 1 8.229 1.139 0.392 0.00 0.00 +0.019 C BRANCH 19 20 ATOM 20 C LIG 1 9.588 0.565 0.811 0.00 0.00 +0.101 C BRANCH 20 21 ATOM 21 N LIG 1 10.604 0.930 -0.171 0.00 0.00 -0.344 N ATOM 22 H LIG 1 10.565 1.914 -0.434 0.00 0.00 +0.146 HD BRANCH 21 23 ATOM 23 C LIG 1 11.915 0.465 -0.055 0.00 0.00 +0.028 A ATOM 24 C LIG 1 12.262 -0.690 0.657 0.00 0.00 +0.036 A ATOM 25 C LIG 1 13.580 -1.108 0.619 0.00 0.00 +0.051 A ATOM 26 C LIG 1 14.219 -2.264 1.244 0.00 0.00 +0.255 C ATOM 27 N LIG 1 15.534 -2.244 0.865 0.00 0.00 -0.222 N ATOM 28 C LIG 1 15.806 -1.162 0.072 0.00 0.00 +0.254 C ATOM 29 O LIG 1 16.860 -0.828 -0.430 0.00 0.00 -0.270 OA ATOM 30 O LIG 1 13.645 -3.046 1.976 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 14.549 -0.439 -0.102 0.00 0.00 +0.050 A ATOM 32 C LIG 1 14.251 0.684 -0.839 0.00 0.00 +0.015 A ATOM 33 C LIG 1 12.920 1.119 -0.822 0.00 0.00 +0.024 A BRANCH 27 34 ATOM 34 C LIG 1 16.492 -3.264 1.264 0.00 0.00 +0.171 C ATOM 35 C LIG 1 17.115 -3.888 0.018 0.00 0.00 +0.240 C ATOM 36 O LIG 1 16.445 -4.433 -0.859 0.00 0.00 -0.273 OA ATOM 37 N LIG 1 18.474 -3.750 -0.131 0.00 0.00 -0.255 N ATOM 38 H LIG 1 18.859 -4.148 -0.976 0.00 0.00 +0.158 HD ATOM 39 C LIG 1 19.303 -2.875 0.522 0.00 0.00 +0.219 C ATOM 40 O LIG 1 20.457 -2.698 0.135 0.00 0.00 -0.275 OA ATOM 41 C LIG 1 18.725 -2.117 1.692 0.00 0.00 +0.098 C ATOM 42 C LIG 1 17.525 -2.824 2.299 0.00 0.00 +0.041 C ENDBRANCH 27 34 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 1 43 ATOM 43 C LIG 1 -3.688 2.348 -0.278 0.00 0.00 +0.210 C BRANCH 43 44 ATOM 44 C LIG 1 -3.207 3.618 -1.018 0.00 0.00 +0.054 C BRANCH 44 45 ATOM 45 C LIG 1 -3.825 3.884 -2.405 0.00 0.00 +0.039 C BRANCH 45 46 ATOM 46 C LIG 1 -5.318 4.112 -2.421 0.00 0.00 -0.044 A ATOM 47 C LIG 1 -5.897 5.160 -1.696 0.00 0.00 +0.053 A ATOM 48 C LIG 1 -7.286 5.302 -1.653 0.00 0.00 +0.162 A ATOM 49 C LIG 1 -8.129 4.395 -2.311 0.00 0.00 +0.161 A ATOM 50 C LIG 1 -7.549 3.381 -3.073 0.00 0.00 +0.049 A ATOM 51 C LIG 1 -6.157 3.246 -3.134 0.00 0.00 +0.007 A BRANCH 49 52 ATOM 52 O LIG 1 -9.476 4.589 -2.155 0.00 0.00 -0.491 OA ATOM 53 C LIG 1 -10.323 3.514 -2.547 0.00 0.00 +0.277 C ENDBRANCH 49 52 BRANCH 48 54 ATOM 54 O LIG 1 -7.804 6.300 -0.865 0.00 0.00 -0.491 OA ATOM 55 C LIG 1 -8.040 7.465 -1.654 0.00 0.00 +0.277 C ENDBRANCH 48 54 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 BRANCH 43 56 ATOM 56 O LIG 1 -5.104 2.483 -0.056 0.00 0.00 -0.455 OA BRANCH 56 57 ATOM 57 C LIG 1 -5.642 1.838 1.012 0.00 0.00 +0.328 C ATOM 58 O LIG 1 -5.011 1.171 1.823 0.00 0.00 -0.249 OA BRANCH 57 61 ATOM 59 C LIG 1 -8.344 0.065 0.563 0.00 0.00 +0.224 C ATOM 60 N LIG 1 -7.923 0.967 1.536 0.00 0.00 -0.288 N ATOM 61 C LIG 1 -7.150 2.136 1.077 0.00 0.00 +0.185 C ATOM 62 C LIG 1 -7.429 3.377 1.930 0.00 0.00 +0.034 C ATOM 63 C LIG 1 -7.209 3.160 3.428 0.00 0.00 +0.004 C ATOM 64 C LIG 1 -7.366 1.708 3.863 0.00 0.00 +0.019 C ATOM 65 C LIG 1 -8.281 0.899 2.952 0.00 0.00 +0.108 C ATOM 66 O LIG 1 -7.977 0.175 -0.613 0.00 0.00 -0.275 OA BRANCH 59 67 ATOM 67 C LIG 1 -9.333 -1.048 0.963 0.00 0.00 +0.105 C BRANCH 67 68 ATOM 68 C LIG 1 -8.689 -2.429 0.866 0.00 0.00 -0.028 A ATOM 69 C LIG 1 -8.480 -3.187 2.032 0.00 0.00 +0.054 A ATOM 70 C LIG 1 -7.908 -4.462 1.966 0.00 0.00 +0.165 A ATOM 71 C LIG 1 -7.572 -4.998 0.714 0.00 0.00 +0.204 A ATOM 72 C LIG 1 -7.730 -4.242 -0.457 0.00 0.00 +0.165 A ATOM 73 C LIG 1 -8.300 -2.968 -0.373 0.00 0.00 +0.054 A BRANCH 72 74 ATOM 74 O LIG 1 -7.351 -4.830 -1.637 0.00 0.00 -0.491 OA ATOM 75 C LIG 1 -6.898 -3.939 -2.649 0.00 0.00 +0.277 C ENDBRANCH 72 74 BRANCH 71 76 ATOM 76 O LIG 1 -6.987 -6.243 0.644 0.00 0.00 -0.488 OA ATOM 77 C LIG 1 -7.993 -7.235 0.451 0.00 0.00 +0.277 C ENDBRANCH 71 76 BRANCH 70 78 ATOM 78 O LIG 1 -7.692 -5.258 3.062 0.00 0.00 -0.491 OA ATOM 79 C LIG 1 -7.410 -4.573 4.280 0.00 0.00 +0.277 C ENDBRANCH 70 78 ENDBRANCH 67 68 BRANCH 67 81 ATOM 80 C LIG 1 -11.422 0.299 0.400 0.00 0.00 +0.005 C ATOM 81 C LIG 1 -10.607 -0.955 0.091 0.00 0.00 +0.014 C ENDBRANCH 67 81 ENDBRANCH 59 67 ENDBRANCH 57 61 ENDBRANCH 56 57 ENDBRANCH 43 56 ENDBRANCH 1 43 TORSDOF 29