REMARK Name = BDB054552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.024 -1.541 3.813 0.00 0.00 +0.067 C ATOM 2 C LIG 1 -0.887 -1.430 2.321 0.00 0.00 +0.057 A ATOM 3 N LIG 1 0.415 -1.346 1.854 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 0.648 -1.246 0.566 0.00 0.00 +0.167 A ATOM 5 C LIG 1 -0.489 -1.229 -0.344 0.00 0.00 +0.179 A ATOM 6 N LIG 1 -1.768 -1.312 0.147 0.00 0.00 -0.295 N ATOM 7 C LIG 1 -2.606 -1.268 -0.945 0.00 0.00 +0.076 A ATOM 8 C LIG 1 -1.758 -1.162 -2.035 0.00 0.00 +0.140 A ATOM 9 N LIG 1 -0.439 -1.138 -1.656 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.964 -1.415 1.511 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -4.155 -1.321 -1.010 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -4.889 -1.274 -2.174 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -6.200 -1.346 -1.801 0.00 0.00 -0.262 N ATOM 14 N LIG 1 -6.369 -1.431 -0.463 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 -5.119 -1.420 0.011 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 -7.359 -1.351 -2.672 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 -8.076 -0.021 -2.635 0.00 0.00 +0.235 C ATOM 18 N LIG 1 -8.630 0.302 -1.416 0.00 0.00 -0.309 N ATOM 19 H LIG 1 -8.245 -0.178 -0.603 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -8.182 0.690 -3.632 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -9.239 1.594 -1.210 0.00 0.00 +0.146 C BRANCH 21 22 ATOM 22 C LIG 1 -9.846 1.622 0.154 0.00 0.00 +0.007 A ATOM 23 S LIG 1 -11.498 1.223 0.375 0.00 0.00 -0.100 S ATOM 24 C LIG 1 -11.400 1.475 2.063 0.00 0.00 +0.045 A ATOM 25 C LIG 1 -10.137 1.855 2.456 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -9.239 1.940 1.354 0.00 0.00 +0.013 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 27 ATOM 27 N LIG 1 1.919 -1.158 0.022 0.00 0.00 -0.290 N ATOM 28 H LIG 1 1.885 -1.086 -0.993 0.00 0.00 +0.154 HD BRANCH 27 29 ATOM 29 C LIG 1 3.144 -1.145 0.610 0.00 0.00 +0.091 A ATOM 30 S LIG 1 3.494 -1.234 2.290 0.00 0.00 +0.027 S ATOM 31 N LIG 1 5.142 -1.154 2.155 0.00 0.00 -0.212 NA ATOM 32 C LIG 1 5.463 -1.055 0.864 0.00 0.00 +0.066 A ATOM 33 C LIG 1 4.357 -1.053 -0.049 0.00 0.00 +0.057 A BRANCH 32 34 ATOM 34 C LIG 1 6.916 -0.966 0.477 0.00 0.00 +0.140 C BRANCH 34 35 ATOM 35 N LIG 1 7.197 0.275 -0.278 0.00 0.00 -0.296 NA ATOM 36 C LIG 1 8.535 0.230 -0.895 0.00 0.00 +0.088 C ATOM 37 C LIG 1 9.605 1.012 -0.119 0.00 0.00 +0.000 C ATOM 38 C LIG 1 10.982 0.854 -0.761 0.00 0.00 +0.009 C ATOM 39 C LIG 1 9.218 2.495 -0.018 0.00 0.00 +0.006 C ATOM 40 C LIG 1 7.703 2.698 0.018 0.00 0.00 +0.016 C ATOM 41 C LIG 1 6.986 1.467 0.567 0.00 0.00 +0.085 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 27 29 ENDBRANCH 4 27 TORSDOF 9