REMARK Name = BDB055006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.740 -1.417 2.238 0.00 0.00 +0.016 A ATOM 2 C LIG 1 -4.621 -0.148 2.800 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -3.631 0.732 2.349 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -2.724 0.353 1.349 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -2.854 -0.914 0.785 0.00 0.00 +0.024 A ATOM 6 C LIG 1 -3.849 -1.796 1.233 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.773 1.317 0.978 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -1.931 2.258 1.322 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -0.633 1.298 0.219 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -0.114 2.396 -0.014 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -0.039 -0.029 -0.267 0.00 0.00 +0.180 C BRANCH 11 12 ATOM 12 N LIG 1 1.376 0.087 -0.660 0.00 0.00 -0.293 NA ATOM 13 C LIG 1 2.277 0.431 0.455 0.00 0.00 +0.097 C ATOM 14 C LIG 1 3.593 -0.303 0.166 0.00 0.00 +0.090 C ATOM 15 C LIG 1 3.390 -0.898 -1.225 0.00 0.00 +0.029 C ATOM 16 C LIG 1 1.894 -1.130 -1.276 0.00 0.00 +0.085 C BRANCH 14 17 ATOM 17 C LIG 1 4.822 0.584 0.296 0.00 0.00 +0.217 C ATOM 18 N LIG 1 5.976 0.024 -0.222 0.00 0.00 -0.314 N ATOM 19 H LIG 1 5.974 -0.973 -0.390 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 4.821 1.661 0.881 0.00 0.00 -0.275 OA BRANCH 18 21 ATOM 21 C LIG 1 7.262 0.674 -0.025 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 C LIG 1 8.317 0.172 -1.028 0.00 0.00 +0.103 C BRANCH 22 23 ATOM 23 N LIG 1 9.663 0.744 -0.935 0.00 0.00 -0.297 NA ATOM 24 C LIG 1 9.723 2.204 -1.131 0.00 0.00 +0.112 C ATOM 25 C LIG 1 10.048 2.983 0.156 0.00 0.00 +0.175 C ATOM 26 O LIG 1 11.280 2.582 0.771 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 11.630 1.217 0.502 0.00 0.00 +0.175 C ATOM 28 C LIG 1 10.402 0.324 0.269 0.00 0.00 +0.112 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 14 17 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 29 ATOM 29 S LIG 1 -5.996 -2.534 2.823 0.00 0.00 -0.048 S BRANCH 29 36 ATOM 30 C LIG 1 -8.011 -1.746 -0.429 0.00 0.00 +0.153 A ATOM 31 C LIG 1 -8.393 -3.076 -0.821 0.00 0.00 +0.105 A ATOM 32 N LIG 1 -7.983 -4.116 -0.044 0.00 0.00 -0.234 N ATOM 33 C LIG 1 -8.437 -5.289 -0.581 0.00 0.00 +0.113 A ATOM 34 C LIG 1 -9.153 -4.992 -1.721 0.00 0.00 +0.022 A ATOM 35 N LIG 1 -7.251 -3.998 1.067 0.00 0.00 -0.139 NA ATOM 36 C LIG 1 -6.951 -2.774 1.360 0.00 0.00 +0.214 A ATOM 37 C LIG 1 -9.126 -3.584 -1.877 0.00 0.00 +0.033 A ATOM 38 N LIG 1 -7.306 -1.652 0.657 0.00 0.00 -0.203 NA BRANCH 30 39 ATOM 39 N LIG 1 -8.398 -0.671 -1.197 0.00 0.00 -0.281 N ATOM 40 H LIG 1 -8.945 -0.863 -2.023 0.00 0.00 +0.155 HD BRANCH 39 46 ATOM 41 C LIG 1 -6.604 3.702 0.404 0.00 0.00 +0.065 C ATOM 42 C LIG 1 -7.241 2.561 -0.288 0.00 0.00 +0.035 A ATOM 43 N LIG 1 -7.956 2.705 -1.440 0.00 0.00 -0.280 N ATOM 44 H LIG 1 -8.138 3.557 -1.962 0.00 0.00 +0.189 HD ATOM 45 N LIG 1 -8.463 1.553 -1.907 0.00 0.00 -0.158 NA ATOM 46 C LIG 1 -8.060 0.625 -1.030 0.00 0.00 +0.146 A ATOM 47 C LIG 1 -7.293 1.214 0.001 0.00 0.00 +0.068 A ENDBRANCH 39 46 ENDBRANCH 30 39 ENDBRANCH 29 36 ENDBRANCH 1 29 TORSDOF 11