REMARK Name = BDB003509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.328 3.271 3.816 0.00 0.00 +0.221 A ATOM 2 N LIG 1 -0.603 3.614 4.869 0.00 0.00 -0.181 NA ATOM 3 C LIG 1 -0.551 2.738 5.861 0.00 0.00 +0.224 A ATOM 4 N LIG 1 -1.271 1.619 5.866 0.00 0.00 -0.181 NA ATOM 5 C LIG 1 -2.004 1.359 4.790 0.00 0.00 +0.224 A ATOM 6 N LIG 1 -2.040 2.163 3.736 0.00 0.00 -0.181 NA ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -2.785 0.200 4.757 0.00 0.00 -0.296 N ATOM 8 C LIG 1 -2.720 -0.669 5.941 0.00 0.00 +0.127 C ATOM 9 C LIG 1 -1.478 -1.595 5.915 0.00 0.00 +0.126 C ATOM 10 N LIG 1 -1.142 -2.067 4.563 0.00 0.00 -0.298 N ATOM 11 C LIG 1 0.130 -1.777 4.086 0.00 0.00 +0.216 C ATOM 12 O LIG 1 0.324 -1.188 3.027 0.00 0.00 -0.276 OA ATOM 13 C LIG 1 -2.244 -1.947 3.599 0.00 0.00 +0.126 C ATOM 14 C LIG 1 -2.733 -0.491 3.447 0.00 0.00 +0.127 C BRANCH 11 15 ATOM 15 C LIG 1 1.293 -2.343 4.879 0.00 0.00 +0.096 C BRANCH 15 16 ATOM 16 C LIG 1 1.716 -3.709 4.329 0.00 0.00 +0.009 C BRANCH 16 17 ATOM 17 C LIG 1 2.330 -3.630 2.923 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 2.725 -5.017 2.409 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 C LIG 1 3.380 -5.004 1.022 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 C LIG 1 2.472 -4.446 -0.080 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 2.889 -4.869 -1.492 0.00 0.00 +0.000 C BRANCH 21 22 ATOM 22 C LIG 1 4.299 -4.463 -1.924 0.00 0.00 +0.002 C BRANCH 22 23 ATOM 23 C LIG 1 4.518 -2.965 -2.159 0.00 0.00 +0.019 C BRANCH 23 24 ATOM 24 C LIG 1 3.639 -2.388 -3.272 0.00 0.00 +0.104 C BRANCH 24 25 ATOM 25 N LIG 1 4.211 -1.178 -3.839 0.00 0.00 -0.314 N ATOM 26 H LIG 1 5.214 -1.041 -3.767 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 3.642 -0.322 -4.745 0.00 0.00 +0.235 C ATOM 28 O LIG 1 4.361 0.515 -5.296 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 2.163 -0.413 -5.047 0.00 0.00 +0.240 C BRANCH 29 30 ATOM 30 N LIG 1 1.428 0.685 -4.459 0.00 0.00 -0.243 N ATOM 31 N LIG 1 1.634 1.042 -3.177 0.00 0.00 -0.065 NA ATOM 32 N LIG 1 0.788 2.021 -2.893 0.00 0.00 -0.134 NA ATOM 33 C LIG 1 -0.012 2.229 -3.986 0.00 0.00 +0.085 A ATOM 34 C LIG 1 0.398 1.397 -5.004 0.00 0.00 +0.134 A BRANCH 33 35 ATOM 35 C LIG 1 -1.133 3.204 -3.940 0.00 0.00 +0.090 C BRANCH 35 36 ATOM 36 C LIG 1 -1.943 3.173 -2.629 0.00 0.00 +0.117 C ATOM 37 C LIG 1 -2.500 1.799 -2.273 0.00 0.00 +0.038 C BRANCH 36 38 ATOM 38 O LIG 1 -1.176 3.672 -1.530 0.00 0.00 -0.392 OA ATOM 39 H LIG 1 -0.319 3.194 -1.541 0.00 0.00 +0.210 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 5 7 BRANCH 3 40 ATOM 40 N LIG 1 0.306 2.982 6.945 0.00 0.00 -0.296 N ATOM 41 C LIG 1 0.696 1.785 7.706 0.00 0.00 +0.127 C ATOM 42 C LIG 1 1.939 1.132 7.074 0.00 0.00 +0.126 C ATOM 43 N LIG 1 3.050 2.084 6.916 0.00 0.00 -0.298 N ATOM 44 C LIG 1 4.304 1.758 6.425 0.00 0.00 +0.216 C ATOM 45 O LIG 1 5.235 2.562 6.441 0.00 0.00 -0.276 OA ATOM 46 C LIG 1 2.749 3.480 7.269 0.00 0.00 +0.126 C ATOM 47 C LIG 1 1.405 3.934 6.655 0.00 0.00 +0.127 C BRANCH 44 48 ATOM 48 C LIG 1 4.465 0.346 5.867 0.00 0.00 +0.096 C BRANCH 48 49 ATOM 49 C LIG 1 5.766 0.122 5.095 0.00 0.00 +0.009 C BRANCH 49 50 ATOM 50 C LIG 1 5.955 0.961 3.823 0.00 0.00 +0.000 C BRANCH 50 51 ATOM 51 C LIG 1 5.093 0.579 2.613 0.00 0.00 +0.000 C BRANCH 51 52 ATOM 52 C LIG 1 3.636 1.054 2.691 0.00 0.00 +0.000 C BRANCH 52 53 ATOM 53 C LIG 1 3.119 1.650 1.375 0.00 0.00 +0.000 C BRANCH 53 54 ATOM 54 C LIG 1 3.121 0.707 0.168 0.00 0.00 +0.000 C BRANCH 54 55 ATOM 55 C LIG 1 2.084 -0.420 0.204 0.00 0.00 +0.002 C BRANCH 55 56 ATOM 56 C LIG 1 0.636 0.076 0.170 0.00 0.00 +0.019 C BRANCH 56 57 ATOM 57 C LIG 1 -0.383 -1.051 0.010 0.00 0.00 +0.104 C BRANCH 57 58 ATOM 58 N LIG 1 -0.330 -1.707 -1.288 0.00 0.00 -0.314 N ATOM 59 H LIG 1 0.017 -1.151 -2.067 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -1.163 -2.786 -1.546 0.00 0.00 +0.238 C ATOM 61 O LIG 1 -1.938 -3.239 -0.704 0.00 0.00 -0.273 OA BRANCH 60 62 ATOM 62 C LIG 1 -1.036 -3.370 -2.957 0.00 0.00 +0.197 C BRANCH 62 63 ATOM 63 N LIG 1 -1.692 -2.447 -3.870 0.00 0.00 -0.239 N ATOM 64 N LIG 1 -0.954 -1.733 -4.740 0.00 0.00 -0.065 NA ATOM 65 N LIG 1 -1.779 -0.941 -5.409 0.00 0.00 -0.134 NA ATOM 66 C LIG 1 -3.055 -1.181 -4.972 0.00 0.00 +0.083 A ATOM 67 C LIG 1 -3.014 -2.134 -3.977 0.00 0.00 +0.134 A BRANCH 66 68 ATOM 68 C LIG 1 -4.222 -0.454 -5.537 0.00 0.00 +0.059 C BRANCH 68 69 ATOM 69 C LIG 1 -4.515 -0.798 -7.002 0.00 0.00 +0.006 C BRANCH 69 70 ATOM 70 C LIG 1 -3.556 -0.113 -7.983 0.00 0.00 +0.002 C BRANCH 70 71 ATOM 71 C LIG 1 -3.940 -0.411 -9.437 0.00 0.00 +0.015 C BRANCH 71 72 ATOM 72 C LIG 1 -3.086 0.343 -10.461 0.00 0.00 +0.077 C BRANCH 72 73 ATOM 73 N LIG 1 -1.683 -0.062 -10.421 0.00 0.00 -0.330 NA ATOM 74 H LIG 1 -1.159 0.474 -11.111 0.00 0.00 +0.118 HD ATOM 75 H LIG 1 -1.281 0.176 -9.515 0.00 0.00 +0.118 HD ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 66 68 ENDBRANCH 62 63 BRANCH 62 76 ATOM 76 C LIG 1 -1.584 -4.826 -3.087 0.00 0.00 +0.019 C ATOM 77 C LIG 1 -0.813 -5.787 -2.166 0.00 0.00 +0.010 C BRANCH 76 78 ATOM 78 C LIG 1 -1.512 -5.320 -4.555 0.00 0.00 +0.002 C ATOM 79 C LIG 1 -2.037 -6.734 -4.766 0.00 0.00 +0.004 C ENDBRANCH 76 78 ENDBRANCH 62 76 ENDBRANCH 60 62 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 44 48 ENDBRANCH 3 40 BRANCH 1 80 ATOM 80 N LIG 1 -1.307 4.047 2.664 0.00 0.00 -0.311 N ATOM 81 H LIG 1 -2.002 3.637 2.043 0.00 0.00 +0.149 HD BRANCH 80 82 ATOM 82 C LIG 1 -1.472 5.475 2.882 0.00 0.00 +0.132 C BRANCH 82 83 ATOM 83 C LIG 1 -1.323 6.225 1.553 0.00 0.00 +0.178 C BRANCH 83 84 ATOM 84 O LIG 1 -1.584 7.613 1.757 0.00 0.00 -0.376 OA BRANCH 84 85 ATOM 85 C LIG 1 -1.160 8.447 0.673 0.00 0.00 +0.188 C BRANCH 85 86 ATOM 86 C LIG 1 -1.859 8.175 -0.665 0.00 0.00 +0.188 C BRANCH 86 87 ATOM 87 O LIG 1 -3.263 8.403 -0.531 0.00 0.00 -0.375 OA BRANCH 87 88 ATOM 88 C LIG 1 -3.974 8.349 -1.767 0.00 0.00 +0.188 C BRANCH 88 89 ATOM 89 C LIG 1 -4.106 6.932 -2.325 0.00 0.00 +0.189 C BRANCH 89 90 ATOM 90 O LIG 1 -4.982 6.960 -3.456 0.00 0.00 -0.365 OA BRANCH 90 91 ATOM 91 C LIG 1 -5.104 5.690 -4.100 0.00 0.00 +0.248 C BRANCH 91 93 ATOM 92 C LIG 1 -6.594 4.008 -2.659 0.00 0.00 +0.006 C ATOM 93 C LIG 1 -5.923 4.761 -3.311 0.00 0.00 -0.077 C ENDBRANCH 91 93 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 80 82 ENDBRANCH 1 80 TORSDOF 51