REMARK Name = BDB062880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.728 1.589 -2.379 0.00 0.00 +0.213 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.322 1.444 -0.070 0.00 0.00 -0.032 A ATOM 3 C LIG 1 0.406 1.161 -1.097 0.00 0.00 +0.011 A ATOM 4 C LIG 1 -0.748 1.942 -1.277 0.00 0.00 -0.016 A ATOM 5 C LIG 1 -0.984 3.005 -0.392 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -0.076 3.297 0.626 0.00 0.00 +0.001 A ATOM 7 C LIG 1 1.074 2.524 0.785 0.00 0.00 +0.005 A BRANCH 2 8 ATOM 8 C LIG 1 2.564 0.601 0.084 0.00 0.00 +0.141 C BRANCH 8 9 ATOM 9 N LIG 1 3.487 0.846 -1.016 0.00 0.00 -0.186 NA ATOM 10 H LIG 1 3.784 1.803 -1.194 0.00 0.00 +0.148 HD BRANCH 9 11 ATOM 11 S LIG 1 4.612 -0.323 -1.416 0.00 0.00 +0.059 S ATOM 12 O LIG 1 5.482 0.268 -2.408 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 3.897 -1.556 -1.661 0.00 0.00 -0.153 OA BRANCH 11 18 ATOM 14 C LIG 1 7.822 -0.927 3.698 0.00 0.00 +0.044 C ATOM 15 C LIG 1 7.005 -0.763 2.449 0.00 0.00 -0.050 A ATOM 16 C LIG 1 6.048 -1.726 2.100 0.00 0.00 +0.005 A ATOM 17 C LIG 1 5.312 -1.597 0.921 0.00 0.00 +0.029 A ATOM 18 C LIG 1 5.537 -0.500 0.087 0.00 0.00 +0.105 A ATOM 19 C LIG 1 6.509 0.452 0.407 0.00 0.00 +0.029 A ATOM 20 C LIG 1 7.241 0.316 1.587 0.00 0.00 +0.005 A ENDBRANCH 11 18 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 N LIG 1 -2.865 0.877 -1.813 0.00 0.00 -0.295 N ATOM 22 H LIG 1 -3.391 1.363 -1.097 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 -3.518 -0.080 -2.551 0.00 0.00 +0.246 C ATOM 24 O LIG 1 -3.124 -0.508 -3.627 0.00 0.00 -0.270 OA BRANCH 23 25 ATOM 25 C LIG 1 -4.807 -0.526 -1.993 0.00 0.00 +0.045 A ATOM 26 C LIG 1 -4.938 -1.113 -0.741 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -3.990 -1.535 0.281 0.00 0.00 -0.006 A ATOM 28 C LIG 1 -4.699 -2.047 1.383 0.00 0.00 +0.030 A ATOM 29 C LIG 1 -6.137 -1.985 1.064 0.00 0.00 +0.194 C ATOM 30 O LIG 1 -7.055 -2.337 1.773 0.00 0.00 -0.287 OA ATOM 31 C LIG 1 -4.098 -2.536 2.528 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -2.706 -2.520 2.569 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -1.968 -2.036 1.475 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -2.605 -1.549 0.324 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -6.240 -1.409 -0.291 0.00 0.00 +0.031 A ATOM 36 C LIG 1 -7.390 -1.182 -1.029 0.00 0.00 +0.012 A ATOM 37 C LIG 1 -7.236 -0.628 -2.297 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -5.956 -0.302 -2.776 0.00 0.00 +0.014 A ENDBRANCH 23 25 ENDBRANCH 1 21 BRANCH 1 39 ATOM 39 C LIG 1 -2.219 2.833 -3.150 0.00 0.00 +0.330 C ATOM 40 O LIG 1 -3.298 3.381 -2.958 0.00 0.00 -0.249 OA BRANCH 39 41 ATOM 41 OXT LIG 1 -1.316 3.323 -4.037 0.00 0.00 -0.479 OA ATOM 42 HXT LIG 1 -0.486 2.809 -4.085 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 9