REMARK Name = BDB063616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.159 -0.951 0.853 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -0.410 0.212 1.007 0.00 0.00 +0.121 A ATOM 3 N LIG 1 0.754 0.296 1.700 0.00 0.00 -0.250 NA ATOM 4 C LIG 1 1.185 -0.831 2.314 0.00 0.00 +0.125 A ATOM 5 C LIG 1 0.510 -2.046 2.218 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -0.669 -2.103 1.475 0.00 0.00 +0.014 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.116 -0.921 -1.871 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -4.870 -0.936 -1.190 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -3.706 -1.300 -1.899 0.00 0.00 -0.014 A ATOM 10 C LIG 1 -2.470 -1.309 -1.236 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -2.411 -0.956 0.107 0.00 0.00 +0.073 A ATOM 12 N LIG 1 -3.504 -0.602 0.815 0.00 0.00 -0.254 NA ATOM 13 C LIG 1 -3.801 -1.646 -3.258 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -5.032 -1.633 -3.916 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -4.692 -0.607 0.162 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -6.186 -1.270 -3.227 0.00 0.00 +0.011 A BRANCH 7 22 ATOM 17 C LIG 1 -8.948 5.503 -1.357 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -8.079 4.349 -1.789 0.00 0.00 +0.213 C ATOM 19 N LIG 1 -8.531 3.068 -1.505 0.00 0.00 -0.297 N ATOM 20 C LIG 1 -7.678 1.962 -1.979 0.00 0.00 +0.146 C ATOM 21 C LIG 1 -8.011 0.714 -1.242 0.00 0.00 +0.018 A ATOM 22 C LIG 1 -7.346 -0.534 -1.193 0.00 0.00 +0.098 A ATOM 23 N LIG 1 -7.990 -1.391 -0.386 0.00 0.00 -0.170 NA ATOM 24 N LIG 1 -9.043 -0.696 0.093 0.00 0.00 -0.264 N ATOM 25 C LIG 1 -9.104 0.567 -0.415 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -10.093 1.635 -0.131 0.00 0.00 +0.074 C ATOM 27 C LIG 1 -9.943 2.747 -1.194 0.00 0.00 +0.114 C ATOM 28 O LIG 1 -7.010 4.562 -2.362 0.00 0.00 -0.276 OA BRANCH 24 29 ATOM 29 C LIG 1 -9.948 -1.325 1.052 0.00 0.00 +0.112 C ATOM 30 C LIG 1 -10.924 -2.266 0.333 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -11.432 -3.327 1.295 0.00 0.00 +0.162 C ATOM 32 O LIG 1 -10.392 -4.141 1.837 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 -9.105 -3.525 1.912 0.00 0.00 +0.162 C ATOM 34 C LIG 1 -9.199 -2.033 2.192 0.00 0.00 +0.055 C ENDBRANCH 24 29 ENDBRANCH 7 22 ENDBRANCH 1 11 BRANCH 4 35 ATOM 35 C LIG 1 2.404 -0.761 3.184 0.00 0.00 +0.262 C ATOM 36 N LIG 1 3.276 0.310 3.158 0.00 0.00 -0.310 N ATOM 37 H LIG 1 4.041 0.125 3.792 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 2.659 -1.688 3.956 0.00 0.00 -0.269 OA BRANCH 36 39 ATOM 39 C LIG 1 3.581 1.117 1.987 0.00 0.00 +0.104 C BRANCH 39 40 ATOM 40 C LIG 1 4.670 2.158 2.252 0.00 0.00 +0.020 C BRANCH 40 41 ATOM 41 C LIG 1 5.992 1.630 2.830 0.00 0.00 +0.020 C BRANCH 41 42 ATOM 42 C LIG 1 6.591 0.431 2.097 0.00 0.00 +0.101 C BRANCH 42 43 ATOM 43 N LIG 1 6.929 0.799 0.716 0.00 0.00 -0.343 N ATOM 44 H LIG 1 7.600 1.581 0.727 0.00 0.00 +0.146 HD BRANCH 43 45 ATOM 45 C LIG 1 7.480 -0.269 -0.019 0.00 0.00 +0.040 A ATOM 46 C LIG 1 8.777 -0.245 -0.514 0.00 0.00 +0.070 A ATOM 47 C LIG 1 9.820 0.773 -0.401 0.00 0.00 +0.256 C ATOM 48 N LIG 1 10.922 0.296 -1.061 0.00 0.00 -0.222 N ATOM 49 C LIG 1 10.710 -0.973 -1.523 0.00 0.00 +0.255 C ATOM 50 O LIG 1 11.491 -1.734 -2.060 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 9.688 1.827 0.194 0.00 0.00 -0.269 OA ATOM 52 C LIG 1 9.324 -1.311 -1.208 0.00 0.00 +0.051 A ATOM 53 C LIG 1 8.610 -2.463 -1.471 0.00 0.00 +0.014 A ATOM 54 C LIG 1 7.294 -2.515 -1.007 0.00 0.00 +0.003 A ATOM 55 C LIG 1 6.739 -1.433 -0.290 0.00 0.00 +0.024 A BRANCH 48 56 ATOM 56 C LIG 1 12.219 0.956 -0.993 0.00 0.00 +0.171 C ATOM 57 C LIG 1 13.025 0.340 0.158 0.00 0.00 +0.240 C ATOM 58 O LIG 1 12.513 -0.169 1.153 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 14.393 0.475 0.068 0.00 0.00 -0.255 N ATOM 60 H LIG 1 14.924 0.114 0.849 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 15.118 1.096 -0.920 0.00 0.00 +0.219 C ATOM 62 O LIG 1 16.332 1.249 -0.813 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 14.333 1.659 -2.086 0.00 0.00 +0.098 C ATOM 64 C LIG 1 13.024 0.909 -2.288 0.00 0.00 +0.041 C ENDBRANCH 48 56 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 4 35 TORSDOF 11