REMARK Name = BDB055193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 2 0.391 0.589 -0.805 0.00 0.00 +0.108 C ATOM 2 C UNK A 2 -0.832 0.202 0.096 0.00 0.00 +0.237 C ATOM 3 O UNK A 2 -1.825 0.925 0.166 0.00 0.00 -0.273 OA ATOM 4 N UNK A 2 -0.874 -0.978 0.781 0.00 0.00 -0.302 N ATOM 5 H UNK A 2 -1.789 -1.086 1.220 0.00 0.00 +0.150 HD ATOM 6 C UNK A 2 -0.269 -2.262 0.405 0.00 0.00 +0.169 C ATOM 7 C UNK A 2 -1.423 -3.228 0.059 0.00 0.00 +0.234 C ATOM 8 O UNK A 2 -2.584 -3.007 0.396 0.00 0.00 -0.274 OA ATOM 9 N UNK A 2 -1.044 -4.383 -0.596 0.00 0.00 -0.302 N ATOM 10 H UNK A 2 -0.078 -4.681 -0.453 0.00 0.00 +0.150 HD ATOM 11 C UNK A 2 -2.016 -5.466 -0.699 0.00 0.00 +0.159 C ATOM 12 C UNK A 2 -2.142 -6.163 0.680 0.00 0.00 +0.234 C ATOM 13 O UNK A 2 -1.187 -6.246 1.458 0.00 0.00 -0.274 OA ATOM 14 N UNK A 2 -3.322 -6.771 1.023 0.00 0.00 -0.302 N ATOM 15 H UNK A 2 -3.246 -7.154 1.966 0.00 0.00 +0.150 HD ATOM 16 C UNK A 2 -4.666 -6.211 0.766 0.00 0.00 +0.163 C ATOM 17 C UNK A 2 -5.283 -5.846 2.139 0.00 0.00 +0.234 C ATOM 18 O UNK A 2 -4.748 -6.216 3.191 0.00 0.00 -0.274 OA ATOM 19 N UNK A 2 -6.411 -5.091 2.232 0.00 0.00 -0.302 N ATOM 20 H UNK A 2 -6.632 -4.817 3.186 0.00 0.00 +0.150 HD ATOM 21 C UNK A 2 -7.279 -4.522 1.197 0.00 0.00 +0.159 C ATOM 22 C UNK A 2 -7.551 -3.042 1.544 0.00 0.00 +0.234 C ATOM 23 O UNK A 2 -7.366 -2.619 2.691 0.00 0.00 -0.274 OA ATOM 24 N UNK A 2 -8.072 -2.185 0.617 0.00 0.00 -0.302 N ATOM 25 H UNK A 2 -7.971 -1.234 0.957 0.00 0.00 +0.150 HD ATOM 26 C UNK A 2 -8.233 -2.359 -0.828 0.00 0.00 +0.159 C ATOM 27 C UNK A 2 -7.675 -1.206 -1.709 0.00 0.00 +0.234 C ATOM 28 O UNK A 2 -7.132 -1.522 -2.783 0.00 0.00 -0.274 OA ATOM 29 N UNK A 2 -7.792 0.131 -1.516 0.00 0.00 -0.302 N ATOM 30 H UNK A 2 -7.313 0.600 -2.278 0.00 0.00 +0.150 HD ATOM 31 C UNK A 2 -8.449 1.084 -0.588 0.00 0.00 +0.159 C ATOM 32 C UNK A 2 -7.761 1.060 0.798 0.00 0.00 +0.234 C ATOM 33 O UNK A 2 -6.931 0.194 1.092 0.00 0.00 -0.274 OA ATOM 34 N UNK A 2 -8.152 1.882 1.818 0.00 0.00 -0.300 N ATOM 35 H UNK A 2 -7.836 1.382 2.642 0.00 0.00 +0.150 HD ATOM 36 C UNK A 2 -7.714 3.311 1.998 0.00 0.00 +0.108 C ATOM 37 C UNK A 2 -8.121 3.660 3.448 0.00 0.00 +0.041 C ATOM 38 C UNK A 2 -6.178 3.440 1.743 0.00 0.00 +0.035 C ATOM 39 C UNK A 2 -5.428 4.481 2.592 0.00 0.00 +0.007 C ATOM 40 C UNK A 2 -4.030 4.803 2.048 0.00 0.00 +0.027 C ATOM 41 C UNK A 2 -4.090 5.824 0.944 0.00 0.00 -0.031 C ATOM 42 C UNK A 2 -3.517 5.771 -0.268 0.00 0.00 -0.031 C ATOM 43 C UNK A 2 -2.665 4.682 -0.861 0.00 0.00 +0.027 C ATOM 44 C UNK A 2 -1.248 5.187 -1.165 0.00 0.00 +0.004 C ATOM 45 C UNK A 2 -0.375 5.327 0.088 0.00 0.00 +0.000 C ATOM 46 C UNK A 2 0.862 4.421 0.112 0.00 0.00 +0.000 C ATOM 47 C UNK A 2 0.566 2.933 0.332 0.00 0.00 +0.003 C ATOM 48 C UNK A 2 0.387 2.143 -0.977 0.00 0.00 +0.035 C ATOM 49 C UNK A 2 0.159 -0.044 -2.196 0.00 0.00 +0.041 C ENDROOT BRANCH 36 50 ATOM 50 C UNK A 2 -8.470 4.281 1.033 0.00 0.00 +0.237 C ATOM 51 N UNK A 2 -8.258 5.635 1.216 0.00 0.00 -0.302 N ATOM 52 H UNK A 2 -7.951 5.931 2.130 0.00 0.00 +0.150 HD ATOM 53 O UNK A 2 -9.162 3.873 0.105 0.00 0.00 -0.273 OA BRANCH 51 54 ATOM 54 C UNK A 2 -9.023 6.655 0.489 0.00 0.00 +0.159 C BRANCH 54 55 ATOM 55 C UNK A 2 -10.462 6.687 1.078 0.00 0.00 +0.234 C ATOM 56 N UNK A 2 -11.362 7.512 0.440 0.00 0.00 -0.302 N ATOM 57 H UNK A 2 -11.179 7.780 -0.525 0.00 0.00 +0.150 HD ATOM 58 O UNK A 2 -10.755 6.114 2.129 0.00 0.00 -0.274 OA BRANCH 56 59 ATOM 59 C UNK A 2 -12.796 7.501 0.780 0.00 0.00 +0.167 C BRANCH 59 60 ATOM 60 C UNK A 2 -13.529 8.104 -0.440 0.00 0.00 +0.231 C ATOM 61 O UNK A 2 -12.969 8.248 -1.528 0.00 0.00 -0.274 OA ATOM 62 N UNK A 2 -14.854 8.395 -0.310 0.00 0.00 -0.328 N ATOM 63 H UNK A 2 -15.166 8.814 0.563 0.00 0.00 +0.145 HD ATOM 64 H UNK A 2 -15.245 8.859 -1.123 0.00 0.00 +0.145 HD ENDBRANCH 59 60 BRANCH 59 65 ATOM 65 C UNK A 2 -13.100 8.171 2.115 0.00 0.00 +0.127 C BRANCH 65 66 ATOM 66 C UNK A 2 -13.110 9.672 2.011 0.00 0.00 +0.213 C ATOM 67 O UNK A 2 -14.127 10.302 1.741 0.00 0.00 -0.276 OA ATOM 68 N UNK A 2 -11.918 10.291 2.204 0.00 0.00 -0.329 N ATOM 69 H UNK A 2 -11.878 11.293 2.065 0.00 0.00 +0.145 HD ATOM 70 H UNK A 2 -11.045 9.780 2.233 0.00 0.00 +0.145 HD ENDBRANCH 65 66 ENDBRANCH 59 65 ENDBRANCH 56 59 ENDBRANCH 54 55 BRANCH 54 71 ATOM 71 C UNK A 2 -8.953 6.542 -1.044 0.00 0.00 +0.043 C BRANCH 71 72 ATOM 72 C UNK A 2 -7.533 6.402 -1.605 0.00 0.00 +0.123 C BRANCH 72 73 ATOM 73 C UNK A 2 -6.774 7.700 -1.537 0.00 0.00 +0.305 C ATOM 74 O UNK A 2 -6.986 8.641 -0.789 0.00 0.00 -0.251 OA BRANCH 73 75 ATOM 75 O UNK A 2 -5.770 7.748 -2.432 0.00 0.00 -0.481 OA ATOM 76 H UNK A 2 -5.361 8.629 -2.309 0.00 0.00 +0.295 HD ENDBRANCH 73 75 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 54 71 ENDBRANCH 51 54 ENDBRANCH 36 50 BRANCH 1 78 ATOM 77 C UNK A 2 2.903 0.287 -0.826 0.00 0.00 +0.234 C ATOM 78 N UNK A 2 1.674 0.157 -0.197 0.00 0.00 -0.300 N ATOM 79 H UNK A 2 1.667 0.044 0.810 0.00 0.00 +0.150 HD ATOM 80 O UNK A 2 3.021 0.560 -2.019 0.00 0.00 -0.274 OA BRANCH 77 81 ATOM 81 C UNK A 2 4.136 0.141 0.098 0.00 0.00 +0.163 C BRANCH 81 83 ATOM 82 C UNK A 2 5.486 -1.677 -0.929 0.00 0.00 +0.236 C ATOM 83 N UNK A 2 5.281 -0.335 -0.677 0.00 0.00 -0.302 N ATOM 84 H UNK A 2 5.743 0.326 -1.296 0.00 0.00 +0.150 HD ATOM 85 O UNK A 2 4.770 -2.557 -0.451 0.00 0.00 -0.274 OA BRANCH 82 86 ATOM 86 C UNK A 2 6.690 -1.967 -1.850 0.00 0.00 +0.187 C BRANCH 86 88 ATOM 87 C UNK A 2 8.531 -0.360 -1.336 0.00 0.00 +0.234 C ATOM 88 N UNK A 2 7.897 -1.561 -1.119 0.00 0.00 -0.300 N ATOM 89 H UNK A 2 8.340 -2.260 -0.533 0.00 0.00 +0.150 HD ATOM 90 O UNK A 2 8.117 0.478 -2.142 0.00 0.00 -0.274 OA BRANCH 87 91 ATOM 91 C UNK A 2 9.834 -0.165 -0.537 0.00 0.00 +0.159 C BRANCH 91 93 ATOM 92 C UNK A 2 12.142 -0.562 -1.322 0.00 0.00 +0.234 C ATOM 93 N UNK A 2 10.912 0.017 -1.500 0.00 0.00 -0.302 N ATOM 94 H UNK A 2 10.781 0.740 -2.202 0.00 0.00 +0.150 HD ATOM 95 O UNK A 2 12.364 -1.381 -0.428 0.00 0.00 -0.274 OA BRANCH 92 96 ATOM 96 C UNK A 2 13.229 -0.146 -2.328 0.00 0.00 +0.159 C BRANCH 96 98 ATOM 97 C UNK A 2 14.947 1.048 -1.016 0.00 0.00 +0.236 C ATOM 98 N UNK A 2 14.507 -0.117 -1.613 0.00 0.00 -0.302 N ATOM 99 H UNK A 2 14.678 -0.956 -1.065 0.00 0.00 +0.150 HD ATOM 100 O UNK A 2 14.388 2.134 -1.218 0.00 0.00 -0.274 OA BRANCH 97 101 ATOM 101 C UNK A 2 16.225 0.930 -0.155 0.00 0.00 +0.184 C BRANCH 101 103 ATOM 102 C LEU A 1 17.680 2.621 0.914 0.00 0.00 +0.234 C ATOM 103 N UNK A 2 16.429 2.198 0.543 0.00 0.00 -0.301 N ATOM 104 H UNK A 2 15.609 2.748 0.804 0.00 0.00 +0.150 HD ATOM 105 O LEU A 1 18.669 1.890 0.849 0.00 0.00 -0.274 OA BRANCH 102 106 ATOM 106 CA LEU A 1 17.729 4.034 1.523 0.00 0.00 +0.159 C BRANCH 106 109 ATOM 107 C UNK A 0 16.647 3.383 5.097 0.00 0.00 +0.109 C ATOM 108 C UNK A 0 16.517 3.743 3.643 0.00 0.00 +0.211 C ATOM 109 N LEU A 1 17.714 3.857 2.975 0.00 0.00 -0.304 N ATOM 110 H LEU A 1 18.518 3.390 3.377 0.00 0.00 +0.149 HD ATOM 111 O UNK A 0 15.425 3.921 3.107 0.00 0.00 -0.276 OA ENDBRANCH 106 109 BRANCH 106 112 ATOM 112 CB LEU A 1 19.001 4.777 1.093 0.00 0.00 +0.034 C BRANCH 112 113 ATOM 113 CG LEU A 1 19.129 5.000 -0.430 0.00 0.00 -0.015 C ATOM 114 CD2 LEU A 1 20.467 5.674 -0.744 0.00 0.00 +0.007 C ATOM 115 CD1 LEU A 1 17.979 5.830 -1.002 0.00 0.00 +0.007 C ENDBRANCH 112 113 ENDBRANCH 106 112 ENDBRANCH 102 106 ENDBRANCH 101 103 BRANCH 101 116 ATOM 116 C UNK A 2 16.237 -0.257 0.818 0.00 0.00 +0.187 C BRANCH 116 117 ATOM 117 O UNK A 2 15.028 -0.416 1.551 0.00 0.00 -0.393 OA ATOM 118 H UNK A 2 14.636 0.464 1.740 0.00 0.00 +0.209 HD ENDBRANCH 116 117 ENDBRANCH 101 116 ENDBRANCH 97 101 ENDBRANCH 96 98 BRANCH 96 119 ATOM 119 C UNK A 2 13.267 -1.093 -3.531 0.00 0.00 +0.041 C BRANCH 119 120 ATOM 120 C UNK A 2 13.579 -2.550 -3.174 0.00 0.00 +0.098 C BRANCH 120 121 ATOM 121 C UNK A 2 13.683 -3.429 -4.398 0.00 0.00 +0.211 C ATOM 122 O UNK A 2 13.730 -3.021 -5.550 0.00 0.00 -0.276 OA ATOM 123 N UNK A 2 13.778 -4.763 -4.116 0.00 0.00 -0.329 N ATOM 124 H UNK A 2 13.479 -5.127 -3.222 0.00 0.00 +0.145 HD ATOM 125 H UNK A 2 13.742 -5.390 -4.907 0.00 0.00 +0.145 HD ENDBRANCH 120 121 ENDBRANCH 119 120 ENDBRANCH 96 119 ENDBRANCH 92 96 ENDBRANCH 91 93 BRANCH 91 126 ATOM 126 C UNK A 2 9.680 1.048 0.393 0.00 0.00 +0.043 C BRANCH 126 127 ATOM 127 C UNK A 2 10.805 1.213 1.422 0.00 0.00 +0.123 C BRANCH 127 128 ATOM 128 C UNK A 2 12.108 1.761 0.899 0.00 0.00 +0.305 C ATOM 129 O UNK A 2 13.201 1.582 1.421 0.00 0.00 -0.251 OA BRANCH 128 130 ATOM 130 O UNK A 2 11.988 2.518 -0.206 0.00 0.00 -0.481 OA ATOM 131 H UNK A 2 12.919 2.705 -0.498 0.00 0.00 +0.295 HD ENDBRANCH 128 130 ENDBRANCH 127 128 ENDBRANCH 126 127 ENDBRANCH 91 126 ENDBRANCH 87 91 ENDBRANCH 86 88 BRANCH 86 132 ATOM 132 C UNK A 2 6.748 -3.461 -2.243 0.00 0.00 +0.141 C ATOM 133 C UNK A 2 5.670 -3.829 -3.260 0.00 0.00 +0.040 C BRANCH 132 134 ATOM 134 O UNK A 2 8.032 -3.756 -2.822 0.00 0.00 -0.390 OA ATOM 135 H UNK A 2 8.001 -4.666 -3.166 0.00 0.00 +0.210 HD ENDBRANCH 132 134 ENDBRANCH 86 132 ENDBRANCH 82 86 ENDBRANCH 81 83 BRANCH 81 136 ATOM 136 C UNK A 2 4.418 1.509 0.747 0.00 0.00 +0.067 C BRANCH 136 137 ATOM 137 C UNK A 2 5.575 1.582 1.724 0.00 0.00 -0.045 A ATOM 138 C UNK A 2 5.909 0.526 2.583 0.00 0.00 +0.004 A ATOM 139 C UNK A 2 6.946 0.660 3.510 0.00 0.00 +0.000 A ATOM 140 C UNK A 2 7.653 1.859 3.603 0.00 0.00 +0.000 A ATOM 141 C UNK A 2 7.324 2.921 2.766 0.00 0.00 +0.000 A ATOM 142 C UNK A 2 6.291 2.785 1.836 0.00 0.00 +0.004 A ENDBRANCH 136 137 ENDBRANCH 81 136 ENDBRANCH 77 81 ENDBRANCH 1 78 BRANCH 26 143 ATOM 143 C UNK A 2 -9.688 -2.729 -1.172 0.00 0.00 +0.034 C BRANCH 143 144 ATOM 144 C UNK A 2 -9.913 -3.371 -2.562 0.00 0.00 -0.015 C ATOM 145 C UNK A 2 -11.421 -3.540 -2.801 0.00 0.00 +0.007 C ATOM 146 C UNK A 2 -9.226 -4.728 -2.728 0.00 0.00 +0.007 C ENDBRANCH 143 144 ENDBRANCH 26 143 BRANCH 16 147 ATOM 147 C UNK A 2 -5.488 -7.144 -0.134 0.00 0.00 +0.069 C BRANCH 147 148 ATOM 148 C UNK A 2 -6.233 -8.276 0.514 0.00 0.00 -0.020 A ATOM 149 C UNK A 2 -7.445 -8.862 0.006 0.00 0.00 +0.003 A ATOM 150 C UNK A 2 -7.886 -9.796 0.940 0.00 0.00 +0.047 A ATOM 151 C UNK A 2 -9.083 -10.509 0.795 0.00 0.00 +0.026 A ATOM 152 C UNK A 2 -9.843 -10.270 -0.355 0.00 0.00 +0.002 A ATOM 153 C UNK A 2 -9.413 -9.368 -1.323 0.00 0.00 +0.001 A ATOM 154 N UNK A 2 -6.943 -9.841 1.940 0.00 0.00 -0.360 N ATOM 155 H UNK A 2 -7.005 -10.427 2.760 0.00 0.00 +0.165 HD ATOM 156 C UNK A 2 -8.221 -8.652 -1.153 0.00 0.00 +0.010 A ATOM 157 C UNK A 2 -5.936 -8.950 1.682 0.00 0.00 +0.087 A ENDBRANCH 147 148 ENDBRANCH 16 147 BRANCH 6 158 ATOM 158 C UNK A 2 0.549 -2.841 1.552 0.00 0.00 +0.152 C BRANCH 158 159 ATOM 159 C UNK A 2 1.771 -3.450 0.943 0.00 0.00 +0.307 C ATOM 160 O UNK A 2 1.774 -4.397 0.175 0.00 0.00 -0.251 OA BRANCH 159 161 ATOM 161 O UNK A 2 2.878 -2.751 1.238 0.00 0.00 -0.481 OA ATOM 162 H UNK A 2 3.595 -3.056 0.621 0.00 0.00 +0.295 HD ENDBRANCH 159 161 ENDBRANCH 158 159 ENDBRANCH 6 158 BRANCH 11 163 ATOM 163 C UNK A 2 -1.728 -6.454 -1.843 0.00 0.00 +0.034 C BRANCH 163 164 ATOM 164 C UNK A 2 -0.257 -6.820 -2.137 0.00 0.00 -0.015 C ATOM 165 C UNK A 2 -0.188 -7.676 -3.409 0.00 0.00 +0.007 C ATOM 166 C UNK A 2 0.418 -7.569 -0.988 0.00 0.00 +0.007 C ENDBRANCH 163 164 ENDBRANCH 11 163 BRANCH 21 167 ATOM 167 C UNK A 2 -8.562 -5.356 1.104 0.00 0.00 +0.032 C BRANCH 167 168 ATOM 168 C UNK A 2 -9.554 -5.141 2.252 0.00 0.00 +0.003 C BRANCH 168 169 ATOM 169 C UNK A 2 -10.736 -6.108 2.141 0.00 0.00 +0.015 C BRANCH 169 170 ATOM 170 C UNK A 2 -11.727 -5.993 3.303 0.00 0.00 +0.077 C BRANCH 170 171 ATOM 171 N UNK A 2 -12.428 -4.716 3.327 0.00 0.00 -0.330 NA ATOM 172 H UNK A 2 -11.771 -3.960 3.511 0.00 0.00 +0.118 HD ATOM 173 H UNK A 2 -12.827 -4.529 2.409 0.00 0.00 +0.118 HD ENDBRANCH 170 171 ENDBRANCH 169 170 ENDBRANCH 168 169 ENDBRANCH 167 168 ENDBRANCH 21 167 BRANCH 31 174 ATOM 174 C UNK A 2 -9.975 0.931 -0.500 0.00 0.00 +0.034 C BRANCH 174 175 ATOM 175 C UNK A 2 -10.821 1.261 -1.760 0.00 0.00 -0.015 C ATOM 176 C UNK A 2 -10.427 0.521 -3.037 0.00 0.00 +0.007 C ATOM 177 C UNK A 2 -10.876 2.758 -2.064 0.00 0.00 +0.007 C ENDBRANCH 174 175 ENDBRANCH 31 174 TORSDOF 55