REMARK Name = BDB013824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 2 -9.674 0.807 -2.002 0.00 0.00 +0.237 C ATOM 2 N UNK A 3 -8.345 0.447 -1.874 0.00 0.00 -0.286 N ATOM 3 C UNK A 3 -7.736 -0.648 -1.115 0.00 0.00 +0.186 C ATOM 4 C UNK A 3 -7.734 -0.418 0.409 0.00 0.00 +0.236 C ATOM 5 N UNK A 4 -7.577 0.772 1.043 0.00 0.00 -0.302 N ATOM 6 H UNK A 4 -7.467 0.567 2.033 0.00 0.00 +0.150 HD ATOM 7 C UNK A 4 -6.858 1.996 0.646 0.00 0.00 +0.163 C ATOM 8 C UNK A 4 -5.363 1.726 0.909 0.00 0.00 +0.234 C ATOM 9 N UNK A 5 -4.420 2.395 0.187 0.00 0.00 -0.301 N ATOM 10 H UNK A 5 -3.495 1.987 0.301 0.00 0.00 +0.150 HD ATOM 11 C UNK A 5 -4.456 3.774 -0.323 0.00 0.00 +0.186 C ATOM 12 C UNK A 5 -3.740 4.739 0.654 0.00 0.00 +0.069 C ATOM 13 C UNK A 5 -2.270 4.450 0.866 0.00 0.00 -0.045 A ATOM 14 C UNK A 5 -1.852 3.424 1.726 0.00 0.00 +0.007 A ATOM 15 C UNK A 5 -0.501 3.083 1.831 0.00 0.00 +0.046 A ATOM 16 C UNK A 5 0.451 3.776 1.085 0.00 0.00 +0.121 A ATOM 17 O UNK A 5 1.788 3.496 1.071 0.00 0.00 -0.486 OA ATOM 18 C UNK A 5 2.112 2.105 1.217 0.00 0.00 +0.287 C ATOM 19 C UNK A 5 3.411 1.801 0.552 0.00 0.00 +0.120 A ATOM 20 N UNK A 5 3.505 0.818 -0.398 0.00 0.00 -0.131 NA ATOM 21 N UNK A 5 4.745 0.806 -0.860 0.00 0.00 -0.065 NA ATOM 22 N UNK A 5 5.445 1.726 -0.178 0.00 0.00 -0.246 N ATOM 23 C UNK A 5 6.857 1.867 -0.371 0.00 0.00 +0.140 C ATOM 24 C UNK A 5 7.780 0.870 0.344 0.00 0.00 +0.186 C ATOM 25 C UNK A 5 7.598 -0.658 0.049 0.00 0.00 +0.236 C ATOM 26 N UNK A 5 6.333 -1.167 0.140 0.00 0.00 -0.302 N ATOM 27 H UNK A 5 5.555 -0.528 0.259 0.00 0.00 +0.150 HD ATOM 28 C UNK A 5 5.911 -2.541 -0.148 0.00 0.00 +0.163 C ATOM 29 C UNK A 5 5.921 -3.401 1.131 0.00 0.00 +0.234 C ATOM 30 N UNK A 5 4.946 -4.359 1.303 0.00 0.00 -0.304 N ATOM 31 H UNK A 5 5.164 -4.899 2.134 0.00 0.00 +0.149 HD ATOM 32 C UNK A 5 3.519 -4.037 1.153 0.00 0.00 +0.146 C ATOM 33 C UNK A 5 2.662 -5.311 1.223 0.00 0.00 +0.065 C ATOM 34 C UNK A 5 1.168 -5.125 1.071 0.00 0.00 -0.045 A ATOM 35 C UNK A 5 0.613 -4.233 0.141 0.00 0.00 +0.007 A ATOM 36 C UNK A 5 -0.772 -4.085 0.033 0.00 0.00 +0.046 A ATOM 37 C UNK A 5 -1.613 -4.839 0.845 0.00 0.00 +0.121 A ATOM 38 O UNK A 5 -2.971 -4.722 0.750 0.00 0.00 -0.486 OA ATOM 39 C UNK A 5 -3.432 -3.501 1.358 0.00 0.00 +0.287 C ATOM 40 C UNK A 5 -4.027 -2.567 0.366 0.00 0.00 +0.120 A ATOM 41 N UNK A 5 -3.306 -1.513 -0.130 0.00 0.00 -0.131 NA ATOM 42 N UNK A 5 -4.085 -0.833 -0.956 0.00 0.00 -0.065 NA ATOM 43 N UNK A 5 -5.301 -1.409 -0.944 0.00 0.00 -0.246 N ATOM 44 C UNK A 5 -5.291 -2.543 -0.186 0.00 0.00 +0.137 A ATOM 45 C UNK A 5 -1.087 -5.772 1.731 0.00 0.00 +0.046 A ATOM 46 C UNK A 5 0.298 -5.909 1.848 0.00 0.00 +0.007 A ATOM 47 O UNK A 5 6.713 -3.273 2.068 0.00 0.00 -0.274 OA ATOM 48 O UNK A 5 8.560 -1.375 -0.222 0.00 0.00 -0.274 OA ATOM 49 N UNK A 5 9.073 1.240 -0.261 0.00 0.00 -0.286 N ATOM 50 C UNK A 5 10.263 1.091 0.422 0.00 0.00 +0.237 C ATOM 51 O UNK A 5 10.261 0.894 1.641 0.00 0.00 -0.274 OA ATOM 52 C UNK A 5 8.887 1.753 -1.617 0.00 0.00 +0.111 C ATOM 53 C UNK A 5 7.373 1.810 -1.815 0.00 0.00 +0.048 C ATOM 54 C UNK A 5 4.652 2.380 0.714 0.00 0.00 +0.137 A ATOM 55 C UNK A 5 0.054 4.854 0.295 0.00 0.00 +0.046 A ATOM 56 C UNK A 5 -1.296 5.184 0.178 0.00 0.00 +0.007 A ATOM 57 O UNK A 4 -4.997 0.905 1.753 0.00 0.00 -0.274 OA ATOM 58 O UNK A 3 -7.864 -1.395 1.163 0.00 0.00 -0.274 OA ATOM 59 C UNK A 5 -6.363 -0.899 -1.775 0.00 0.00 +0.140 C ATOM 60 C UNK A 5 -6.055 0.422 -2.484 0.00 0.00 +0.048 C ATOM 61 C UNK A 5 -7.412 0.964 -2.866 0.00 0.00 +0.111 C ATOM 62 O UNK A 2 -9.917 1.823 -2.671 0.00 0.00 -0.274 OA ENDROOT BRANCH 32 63 ATOM 63 C UNK A 5 3.167 -3.072 2.291 0.00 0.00 +0.165 A ATOM 64 N UNK A 5 3.696 -3.177 3.553 0.00 0.00 -0.200 N ATOM 65 H UNK A 5 4.716 -3.266 3.589 0.00 0.00 +0.209 HD ATOM 66 O UNK A 5 3.229 -2.015 4.195 0.00 0.00 -0.320 OA ATOM 67 C UNK A 5 2.379 -1.383 3.311 0.00 0.00 +0.460 A ATOM 68 O UNK A 5 1.764 -0.357 3.565 0.00 0.00 -0.219 OA ATOM 69 N UNK A 5 2.379 -2.053 2.110 0.00 0.00 -0.156 NA ENDBRANCH 32 63 BRANCH 11 70 ATOM 70 C UNK A 5 -3.946 3.850 -1.769 0.00 0.00 +0.326 C ATOM 71 O UNK A 5 -4.032 2.976 -2.616 0.00 0.00 -0.249 OA BRANCH 70 72 ATOM 72 O UNK A 5 -3.493 5.067 -2.132 0.00 0.00 -0.479 OA ATOM 73 H UNK A 5 -3.204 4.936 -3.060 0.00 0.00 +0.295 HD ENDBRANCH 70 72 ENDBRANCH 11 70 BRANCH 50 74 ATOM 74 C UNK A 5 11.578 1.319 -0.367 0.00 0.00 +0.164 C BRANCH 74 75 ATOM 75 C UNK A 5 12.663 0.215 -0.153 0.00 0.00 -0.011 C ATOM 76 C UNK A 5 13.312 0.247 1.243 0.00 0.00 +0.013 C ATOM 77 C UNK A 5 12.051 -1.183 -0.387 0.00 0.00 +0.013 C ATOM 78 C UNK A 5 13.782 0.411 -1.201 0.00 0.00 +0.013 C ENDBRANCH 74 75 BRANCH 74 79 ATOM 79 N UNK A 5 12.050 2.647 0.016 0.00 0.00 -0.302 N ATOM 80 H UNK A 5 12.316 2.817 0.983 0.00 0.00 +0.150 HD ATOM 81 C UNK A 5 12.054 3.738 -0.823 0.00 0.00 +0.230 C ATOM 82 O UNK A 5 11.717 3.680 -2.002 0.00 0.00 -0.274 OA BRANCH 81 83 ATOM 83 C UNK A 5 12.459 5.051 -0.112 0.00 0.00 +0.137 C ATOM 84 C UNK A 5 12.692 6.191 -1.098 0.00 0.00 +0.034 C BRANCH 83 85 ATOM 85 N UNK A 5 13.584 4.829 0.835 0.00 0.00 -0.309 NA ATOM 86 H UNK A 5 13.714 5.678 1.386 0.00 0.00 +0.122 HD ATOM 87 C UNK A 5 14.848 4.518 0.171 0.00 0.00 +0.101 C ENDBRANCH 83 85 ENDBRANCH 81 83 ENDBRANCH 74 79 ENDBRANCH 50 74 BRANCH 28 88 ATOM 88 C UNK A 5 6.456 -3.224 -1.425 0.00 0.00 +0.067 C BRANCH 88 89 ATOM 89 C UNK A 5 7.559 -4.254 -1.296 0.00 0.00 -0.045 A ATOM 90 C UNK A 5 7.281 -5.565 -0.879 0.00 0.00 +0.012 A ATOM 91 C UNK A 5 8.299 -6.527 -0.746 0.00 0.00 -0.018 A ATOM 92 C UNK A 5 9.631 -6.170 -1.056 0.00 0.00 -0.018 A ATOM 93 C UNK A 5 10.653 -7.122 -0.907 0.00 0.00 +0.008 A ATOM 94 C UNK A 5 10.366 -8.412 -0.460 0.00 0.00 +0.001 A ATOM 95 C UNK A 5 9.054 -8.768 -0.164 0.00 0.00 +0.001 A ATOM 96 C UNK A 5 9.903 -4.874 -1.508 0.00 0.00 +0.009 A ATOM 97 C UNK A 5 8.027 -7.832 -0.305 0.00 0.00 +0.008 A ATOM 98 C UNK A 5 8.877 -3.933 -1.636 0.00 0.00 +0.004 A ENDBRANCH 88 89 ENDBRANCH 28 88 BRANCH 7 99 ATOM 99 C UNK A 4 -7.290 3.182 1.533 0.00 0.00 +0.067 C BRANCH 99 100 ATOM 100 C UNK A 4 -8.563 3.885 1.121 0.00 0.00 -0.045 A ATOM 101 C UNK A 4 -9.543 4.173 2.085 0.00 0.00 +0.012 A ATOM 102 C UNK A 4 -10.714 4.881 1.753 0.00 0.00 -0.018 A ATOM 103 C UNK A 4 -10.900 5.323 0.425 0.00 0.00 -0.018 A ATOM 104 C UNK A 4 -12.068 6.026 0.090 0.00 0.00 +0.008 A ATOM 105 C UNK A 4 -13.043 6.289 1.053 0.00 0.00 +0.001 A ATOM 106 C UNK A 4 -12.861 5.853 2.363 0.00 0.00 +0.001 A ATOM 107 C UNK A 4 -9.915 5.044 -0.532 0.00 0.00 +0.009 A ATOM 108 C UNK A 4 -11.704 5.154 2.711 0.00 0.00 +0.008 A ATOM 109 C UNK A 4 -8.757 4.341 -0.188 0.00 0.00 +0.004 A ENDBRANCH 99 100 ENDBRANCH 7 99 BRANCH 1 110 ATOM 110 C UNK A 2 -10.868 -0.087 -1.493 0.00 0.00 +0.164 C BRANCH 110 112 ATOM 111 C ALA A 1 -10.692 -2.523 -1.034 0.00 0.00 +0.230 C ATOM 112 N UNK A 2 -10.591 -1.217 -0.593 0.00 0.00 -0.302 N ATOM 113 H UNK A 2 -10.565 -1.036 0.403 0.00 0.00 +0.150 HD ATOM 114 O ALA A 1 -10.640 -2.812 -2.233 0.00 0.00 -0.274 OA BRANCH 111 115 ATOM 115 CA ALA A 1 -11.002 -3.597 0.049 0.00 0.00 +0.137 C ATOM 116 CB ALA A 1 -10.075 -3.544 1.256 0.00 0.00 +0.034 C BRANCH 115 118 ATOM 117 C ACE A 0 -11.912 -5.853 -0.086 0.00 0.00 +0.101 C ATOM 118 N ALA A 1 -10.890 -4.937 -0.573 0.00 0.00 -0.309 NA ATOM 119 H ALA A 1 -11.009 -4.817 -1.586 0.00 0.00 +0.122 HD ENDBRANCH 115 118 ENDBRANCH 111 115 ENDBRANCH 110 112 BRANCH 110 120 ATOM 120 C UNK A 2 -12.111 0.729 -0.948 0.00 0.00 -0.011 C ATOM 121 C UNK A 2 -12.690 1.699 -2.003 0.00 0.00 +0.013 C ATOM 122 C UNK A 2 -11.722 1.533 0.303 0.00 0.00 +0.013 C ATOM 123 C UNK A 2 -13.266 -0.232 -0.568 0.00 0.00 +0.013 C ENDBRANCH 110 120 ENDBRANCH 1 110 TORSDOF 17