REMARK Name = BDB022271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.265 -3.939 2.474 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -0.722 -2.828 1.654 0.00 0.00 -0.311 N ATOM 3 C LIG 1 0.179 -1.785 1.290 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -0.272 -0.727 0.482 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.653 0.263 0.081 0.00 0.00 +0.035 A ATOM 6 C LIG 1 1.994 0.249 0.492 0.00 0.00 +0.032 A ATOM 7 C LIG 1 2.410 -0.794 1.315 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -1.692 -0.670 0.041 0.00 0.00 +0.042 A ATOM 9 C LIG 1 -2.482 -1.693 0.394 0.00 0.00 +0.093 A ATOM 10 C LIG 1 1.519 -1.799 1.707 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -2.034 -2.839 1.213 0.00 0.00 +0.253 A ATOM 12 O LIG 1 -2.849 -3.724 1.470 0.00 0.00 -0.268 OA ENDROOT BRANCH 6 13 ATOM 13 N LIG 1 2.861 1.253 0.016 0.00 0.00 -0.313 N ATOM 14 H LIG 1 2.364 2.106 -0.236 0.00 0.00 +0.152 HD BRANCH 13 15 ATOM 15 C LIG 1 4.256 1.267 -0.209 0.00 0.00 +0.054 A ATOM 16 C LIG 1 4.987 2.471 -0.154 0.00 0.00 +0.110 A ATOM 17 C LIG 1 6.365 2.415 -0.337 0.00 0.00 +0.149 A ATOM 18 CL LIG 1 7.380 3.807 -0.299 0.00 0.00 -0.061 Cl ATOM 19 N LIG 1 7.069 1.282 -0.559 0.00 0.00 -0.227 NA ATOM 20 CA LIG 1 6.341 0.137 -0.602 0.00 0.00 +0.151 A ATOM 21 C LIG 1 4.965 0.081 -0.436 0.00 0.00 +0.059 A BRANCH 16 22 ATOM 22 C LIG 1 4.334 3.720 0.082 0.00 0.00 +0.104 C ATOM 23 N LIG 1 3.760 4.713 0.258 0.00 0.00 -0.191 NA ENDBRANCH 16 22 BRANCH 20 24 ATOM 24 C LIG 1 7.121 -1.110 -0.843 0.00 0.00 +0.355 C ATOM 25 O LIG 1 6.641 -2.227 -0.895 0.00 0.00 -0.243 OA BRANCH 24 26 ATOM 26 OXT LIG 1 8.438 -0.830 -0.989 0.00 0.00 -0.476 OA ATOM 27 HXT LIG 1 8.587 0.140 -0.903 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 20 24 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 8 28 ATOM 28 N LIG 1 -2.080 0.467 -0.677 0.00 0.00 -0.331 N ATOM 29 H LIG 1 -1.866 1.284 -0.099 0.00 0.00 +0.147 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.383 0.724 -1.353 0.00 0.00 +0.086 C ATOM 31 C LIG 1 -3.627 -0.332 -2.447 0.00 0.00 +0.039 C ATOM 32 C LIG 1 -3.249 2.092 -2.060 0.00 0.00 +0.039 C BRANCH 30 33 ATOM 33 C LIG 1 -4.538 0.847 -0.342 0.00 0.00 +0.151 A ATOM 34 N LIG 1 -4.315 1.597 0.765 0.00 0.00 -0.238 NA ATOM 35 C LIG 1 -5.324 1.680 1.652 0.00 0.00 +0.114 A ATOM 36 C LIG 1 -6.539 1.063 1.480 0.00 0.00 +0.039 A ATOM 37 C LIG 1 -6.676 0.338 0.321 0.00 0.00 +0.114 A ATOM 38 N LIG 1 -5.704 0.218 -0.602 0.00 0.00 -0.238 NA ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 8 28 TORSDOF 8