REMARK Name = BDB057512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.587 1.276 0.181 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.364 2.292 0.296 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -1.709 1.992 0.524 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.126 0.661 0.628 0.00 0.00 -0.045 A ATOM 5 C LIG 1 -1.173 -0.358 0.497 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.175 -0.052 0.276 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.862 1.713 -0.041 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 2.936 0.782 0.116 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 3.293 0.133 -1.220 0.00 0.00 +0.097 C BRANCH 9 12 ATOM 10 C LIG 1 3.040 -3.102 -1.075 0.00 0.00 +0.053 C ATOM 11 C LIG 1 4.258 -2.252 -1.004 0.00 0.00 +0.011 A ATOM 12 C LIG 1 4.383 -0.876 -1.070 0.00 0.00 +0.057 A ATOM 13 N LIG 1 5.682 -0.411 -0.961 0.00 0.00 -0.229 NA ATOM 14 C LIG 1 6.546 -1.392 -0.811 0.00 0.00 +0.161 A ATOM 15 S LIG 1 5.801 -2.955 -0.784 0.00 0.00 -0.057 S BRANCH 14 16 ATOM 16 N LIG 1 7.886 -1.183 -0.685 0.00 0.00 -0.307 N ATOM 17 C LIG 1 8.416 0.155 -0.984 0.00 0.00 +0.124 C ATOM 18 C LIG 1 9.809 0.089 -1.635 0.00 0.00 +0.128 C ATOM 19 N LIG 1 10.782 -0.690 -0.819 0.00 0.00 -0.178 NA ATOM 20 C LIG 1 10.186 -1.748 0.041 0.00 0.00 +0.128 C ATOM 21 C LIG 1 8.854 -2.271 -0.530 0.00 0.00 +0.124 C BRANCH 19 22 ATOM 22 S LIG 1 12.165 0.084 -0.257 0.00 0.00 +0.029 S ATOM 23 O LIG 1 12.686 0.898 -1.334 0.00 0.00 -0.158 OA ATOM 24 O LIG 1 12.988 -0.905 0.406 0.00 0.00 -0.158 OA ATOM 25 C LIG 1 11.524 1.184 0.992 0.00 0.00 +0.215 C ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 26 ATOM 26 C LIG 1 -3.579 0.320 0.870 0.00 0.00 +0.068 C BRANCH 26 27 ATOM 27 CA LIG 1 -4.497 0.637 -0.324 0.00 0.00 +0.184 C BRANCH 27 28 ATOM 28 C LIG 1 -4.114 -0.286 -1.490 0.00 0.00 +0.326 C ATOM 29 O LIG 1 -4.164 -1.508 -1.504 0.00 0.00 -0.249 OA BRANCH 28 30 ATOM 30 OXT LIG 1 -3.709 0.386 -2.590 0.00 0.00 -0.479 OA ATOM 31 HXT LIG 1 -3.541 -0.322 -3.246 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -5.908 0.387 0.057 0.00 0.00 -0.331 N ATOM 33 H LIG 1 -6.376 -0.218 -0.635 0.00 0.00 +0.147 HD BRANCH 32 34 ATOM 34 C LIG 1 -6.755 1.455 0.402 0.00 0.00 +0.039 A ATOM 35 C LIG 1 -8.158 1.328 0.268 0.00 0.00 +0.043 A ATOM 36 C LIG 1 -9.028 2.357 0.666 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -8.518 3.510 1.253 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -7.146 3.634 1.443 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -6.279 2.614 1.032 0.00 0.00 +0.023 A BRANCH 35 40 ATOM 40 C LIG 1 -8.734 0.117 -0.370 0.00 0.00 +0.195 C ATOM 41 O LIG 1 -8.222 -0.311 -1.403 0.00 0.00 -0.287 OA BRANCH 40 42 ATOM 42 C LIG 1 -9.904 -0.583 0.217 0.00 0.00 +0.022 A ATOM 43 C LIG 1 -10.130 -0.610 1.600 0.00 0.00 +0.012 A ATOM 44 C LIG 1 -11.232 -1.297 2.112 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -12.105 -1.962 1.249 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -11.876 -1.948 -0.127 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -10.772 -1.266 -0.642 0.00 0.00 +0.012 A ENDBRANCH 40 42 ENDBRANCH 35 40 ENDBRANCH 32 34 ENDBRANCH 27 32 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 14