REMARK Name = BDB054559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.794 1.875 3.976 0.00 0.00 +0.067 C ATOM 2 C LIG 1 -0.729 1.704 2.485 0.00 0.00 +0.057 A ATOM 3 N LIG 1 0.547 1.565 1.964 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 0.719 1.409 0.672 0.00 0.00 +0.167 A ATOM 5 C LIG 1 -0.460 1.389 -0.184 0.00 0.00 +0.179 A ATOM 6 N LIG 1 -1.711 1.529 0.359 0.00 0.00 -0.295 N ATOM 7 C LIG 1 -2.600 1.469 -0.692 0.00 0.00 +0.076 A ATOM 8 C LIG 1 -1.806 1.293 -1.813 0.00 0.00 +0.140 A ATOM 9 N LIG 1 -0.472 1.246 -1.493 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.842 1.690 1.725 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -4.148 1.568 -0.690 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -4.935 1.496 -1.818 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -6.225 1.625 -1.392 0.00 0.00 -0.262 N ATOM 14 N LIG 1 -6.332 1.773 -0.052 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 -5.061 1.742 0.366 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 -7.424 1.629 -2.208 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 -8.226 0.351 -2.064 0.00 0.00 +0.239 C ATOM 18 N LIG 1 -8.479 -0.007 -0.750 0.00 0.00 -0.284 N ATOM 19 H LIG 1 -7.999 0.550 -0.041 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 -8.636 -0.231 -3.067 0.00 0.00 -0.273 OA BRANCH 18 21 ATOM 21 C LIG 1 -9.233 -1.097 -0.275 0.00 0.00 +0.033 A ATOM 22 C LIG 1 -9.933 -1.982 -1.097 0.00 0.00 +0.023 A ATOM 23 C LIG 1 -10.661 -3.039 -0.540 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -10.695 -3.218 0.841 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -10.002 -2.340 1.669 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -9.275 -1.284 1.113 0.00 0.00 +0.023 A ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 27 ATOM 27 N LIG 1 1.960 1.263 0.076 0.00 0.00 -0.290 N ATOM 28 H LIG 1 1.877 1.151 -0.933 0.00 0.00 +0.154 HD BRANCH 27 29 ATOM 29 C LIG 1 3.210 1.237 0.608 0.00 0.00 +0.091 A ATOM 30 S LIG 1 3.639 1.385 2.266 0.00 0.00 +0.027 S ATOM 31 N LIG 1 5.276 1.252 2.060 0.00 0.00 -0.212 NA ATOM 32 C LIG 1 5.535 1.091 0.762 0.00 0.00 +0.066 A ATOM 33 C LIG 1 4.388 1.083 -0.100 0.00 0.00 +0.057 A BRANCH 32 34 ATOM 34 C LIG 1 6.966 0.943 0.314 0.00 0.00 +0.140 C BRANCH 34 35 ATOM 35 N LIG 1 7.178 -0.334 -0.402 0.00 0.00 -0.296 NA ATOM 36 C LIG 1 8.486 -0.353 -1.078 0.00 0.00 +0.088 C ATOM 37 C LIG 1 9.568 -1.135 -0.320 0.00 0.00 +0.000 C ATOM 38 C LIG 1 10.919 -1.043 -1.028 0.00 0.00 +0.009 C ATOM 39 C LIG 1 9.145 -2.600 -0.141 0.00 0.00 +0.006 C ATOM 40 C LIG 1 7.629 -2.757 -0.030 0.00 0.00 +0.016 C ATOM 41 C LIG 1 6.972 -1.485 0.500 0.00 0.00 +0.085 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 27 29 ENDBRANCH 4 27 TORSDOF 8