REMARK Name = BDB050832 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.929 0.888 -0.098 0.00 0.00 -0.281 N ATOM 2 C LIG 1 -0.897 -0.509 0.411 0.00 0.00 +0.195 C ATOM 3 C LIG 1 -0.370 -1.510 -0.662 0.00 0.00 +0.238 C ATOM 4 O LIG 1 -0.484 -1.326 -1.878 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 0.223 -2.688 -0.269 0.00 0.00 -0.313 N ATOM 6 H LIG 1 0.543 -3.214 -1.073 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 0.906 -2.948 0.989 0.00 0.00 +0.104 C ATOM 8 C LIG 1 2.224 -2.183 1.055 0.00 0.00 +0.019 C ATOM 9 C LIG 1 3.099 -2.548 2.252 0.00 0.00 +0.002 C ATOM 10 C LIG 1 4.120 -1.448 2.592 0.00 0.00 +0.000 C ATOM 11 C LIG 1 4.977 -1.002 1.405 0.00 0.00 +0.000 C ATOM 12 C LIG 1 5.909 0.156 1.778 0.00 0.00 +0.000 C ATOM 13 C LIG 1 6.684 0.697 0.570 0.00 0.00 -0.000 C ATOM 14 C LIG 1 6.085 1.946 -0.094 0.00 0.00 +0.000 C ATOM 15 C LIG 1 4.645 1.782 -0.588 0.00 0.00 +0.000 C ATOM 16 C LIG 1 4.196 2.966 -1.457 0.00 0.00 +0.000 C ATOM 17 C LIG 1 2.700 2.894 -1.796 0.00 0.00 +0.000 C ATOM 18 C LIG 1 1.828 3.484 -0.674 0.00 0.00 +0.009 C ATOM 19 C LIG 1 0.390 2.949 -0.675 0.00 0.00 +0.096 C ATOM 20 C LIG 1 0.313 1.511 -0.172 0.00 0.00 +0.217 C ATOM 21 O LIG 1 1.343 0.929 0.178 0.00 0.00 -0.276 OA ENDROOT BRANCH 2 22 ATOM 22 C LIG 1 -2.191 -0.961 1.072 0.00 0.00 +0.021 A ATOM 23 C LIG 1 -3.251 -1.759 0.495 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -4.203 -1.978 1.492 0.00 0.00 +0.049 A ATOM 25 C LIG 1 -5.373 -2.722 1.289 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -5.586 -3.253 0.018 0.00 0.00 +0.043 A ATOM 27 C LIG 1 -4.670 -3.055 -1.005 0.00 0.00 +0.021 A ATOM 28 CL LIG 1 -7.021 -4.156 -0.285 0.00 0.00 -0.083 Cl ATOM 29 N LIG 1 -3.755 -1.349 2.623 0.00 0.00 -0.349 N ATOM 30 H LIG 1 -4.237 -1.342 3.511 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -3.503 -2.314 -0.778 0.00 0.00 +0.012 A ATOM 32 CA LIG 1 -2.565 -0.697 2.398 0.00 0.00 +0.131 A BRANCH 32 33 ATOM 33 C LIG 1 -1.959 0.062 3.459 0.00 0.00 +0.354 C ATOM 34 O LIG 1 -2.344 0.118 4.616 0.00 0.00 -0.243 OA BRANCH 33 35 ATOM 35 OXT LIG 1 -0.897 0.771 3.051 0.00 0.00 -0.476 OA ATOM 36 HXT LIG 1 -0.589 1.234 3.854 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 2 22 BRANCH 1 37 ATOM 37 C LIG 1 -2.195 1.567 -0.387 0.00 0.00 +0.144 C BRANCH 37 40 ATOM 38 C LIG 1 -5.047 0.630 -2.735 0.00 0.00 +0.120 A ATOM 39 C LIG 1 -4.327 0.974 -1.588 0.00 0.00 +0.050 A ATOM 40 C LIG 1 -2.927 1.124 -1.630 0.00 0.00 -0.027 A ATOM 41 C LIG 1 -2.268 0.951 -2.853 0.00 0.00 +0.005 A ATOM 42 C LIG 1 -2.983 0.612 -3.999 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -4.367 0.456 -3.939 0.00 0.00 +0.045 A BRANCH 38 45 ATOM 44 C LIG 1 -7.097 0.354 -1.569 0.00 0.00 +0.277 C ATOM 45 O LIG 1 -6.403 0.459 -2.806 0.00 0.00 -0.495 OA ENDBRANCH 38 45 ENDBRANCH 37 40 ENDBRANCH 1 37 TORSDOF 6