REMARK Name = BDB006781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -2.196 1.792 1.123 0.00 0.00 +0.150 C ATOM 2 C UNK A 0 -3.218 2.000 -0.017 0.00 0.00 +0.074 C ATOM 3 C UNK A 0 -4.283 0.883 0.247 0.00 0.00 +0.109 C ATOM 4 C UNK A 0 -3.328 -0.286 0.677 0.00 0.00 +0.080 C ATOM 5 N UNK A 0 -2.229 0.329 1.455 0.00 0.00 -0.300 NA ATOM 6 H UNK A 0 -2.397 0.230 2.460 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C UNK A 0 -3.763 3.407 -0.209 0.00 0.00 -0.004 A ATOM 8 C UNK A 0 -4.031 3.861 -1.513 0.00 0.00 +0.145 A ATOM 9 F UNK A 0 -3.774 3.049 -2.552 0.00 0.00 -0.204 F ATOM 10 C UNK A 0 -4.557 5.131 -1.752 0.00 0.00 +0.076 A ATOM 11 CL UNK A 0 -4.891 5.652 -3.357 0.00 0.00 -0.081 Cl ATOM 12 C UNK A 0 -4.824 5.983 -0.685 0.00 0.00 +0.023 A ATOM 13 C UNK A 0 -4.559 5.559 0.616 0.00 0.00 +0.002 A ATOM 14 C UNK A 0 -4.034 4.283 0.853 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C UNK A 0 -5.089 0.501 -1.011 0.00 0.00 +0.010 A ATOM 16 C UNK A 0 -6.494 0.479 -1.045 0.00 0.00 +0.130 A ATOM 17 F UNK A 0 -7.211 0.796 0.037 0.00 0.00 -0.205 F ATOM 18 C UNK A 0 -7.210 0.124 -2.189 0.00 0.00 +0.058 A ATOM 19 C UNK A 0 -6.528 -0.222 -3.345 0.00 0.00 +0.044 A ATOM 20 CL UNK A 0 -7.401 -0.657 -4.761 0.00 0.00 -0.083 Cl ATOM 21 C UNK A 0 -5.138 -0.219 -3.359 0.00 0.00 +0.020 A ATOM 22 C UNK A 0 -4.429 0.134 -2.205 0.00 0.00 +0.009 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N UNK A 0 -0.035 1.124 0.244 0.00 0.00 -0.281 N ATOM 24 H UNK A 0 -0.481 0.215 0.380 0.00 0.00 +0.155 HD ATOM 25 C UNK A 0 -0.778 2.202 0.673 0.00 0.00 +0.235 C ATOM 26 O UNK A 0 -0.433 3.378 0.666 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C UNK A 0 1.783 -0.193 -0.608 0.00 0.00 +0.142 A ATOM 28 C UNK A 0 1.279 1.078 -0.251 0.00 0.00 +0.076 A ATOM 29 C UNK A 0 2.087 2.208 -0.385 0.00 0.00 +0.028 A ATOM 30 C UNK A 0 3.396 2.081 -0.855 0.00 0.00 +0.017 A ATOM 31 C UNK A 0 3.906 0.825 -1.205 0.00 0.00 +0.063 A ATOM 32 C UNK A 0 3.092 -0.314 -1.084 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C UNK A 0 1.375 -2.544 -0.773 0.00 0.00 +0.277 C ATOM 34 O UNK A 0 0.902 -1.241 -0.454 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C UNK A 0 5.317 0.747 -1.675 0.00 0.00 +0.342 C ATOM 36 O UNK A 0 6.081 1.698 -1.674 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O UNK A 0 5.605 -0.510 -2.077 0.00 0.00 -0.424 OA BRANCH 37 38 ATOM 38 C UNK A 0 6.974 -0.732 -2.422 0.00 0.00 +0.474 C BRANCH 38 39 ATOM 39 O UNK A 0 7.780 -0.963 -1.267 0.00 0.00 -0.413 OA BRANCH 39 40 ATOM 40 C UNK A 0 7.689 -2.211 -0.756 0.00 0.00 +0.404 C ATOM 41 N ALA A 1 8.422 -2.367 0.379 0.00 0.00 -0.268 N ATOM 42 H ALA A 1 8.384 -3.291 0.800 0.00 0.00 +0.153 HD ATOM 43 O UNK A 0 7.031 -3.127 -1.228 0.00 0.00 -0.226 OA BRANCH 41 44 ATOM 44 CA ALA A 1 9.184 -1.325 1.063 0.00 0.00 +0.182 C ATOM 45 CB ALA A 1 8.274 -0.443 1.908 0.00 0.00 +0.040 C BRANCH 44 46 ATOM 46 C ALA A 1 10.230 -1.995 1.950 0.00 0.00 +0.325 C ATOM 47 O ALA A 1 10.241 -3.168 2.298 0.00 0.00 -0.249 OA BRANCH 46 48 ATOM 48 OXT ALA A 1 11.197 -1.151 2.363 0.00 0.00 -0.479 OA ATOM 49 HXT ALA A 1 11.783 -1.706 2.921 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 44 46 ENDBRANCH 41 44 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 50 ATOM 50 C UNK A 0 -5.107 1.273 1.428 0.00 0.00 +0.076 C ATOM 51 N UNK A 0 -5.672 1.585 2.394 0.00 0.00 -0.196 NA ENDBRANCH 3 50 BRANCH 4 52 ATOM 52 C UNK A 0 -4.011 -1.459 1.418 0.00 0.00 +0.026 C BRANCH 52 53 ATOM 53 C UNK A 0 -3.229 -2.806 1.513 0.00 0.00 -0.036 C ATOM 54 C UNK A 0 -4.104 -3.797 2.309 0.00 0.00 +0.010 C ATOM 55 C UNK A 0 -2.978 -3.403 0.118 0.00 0.00 +0.010 C ATOM 56 C UNK A 0 -1.884 -2.658 2.244 0.00 0.00 +0.010 C ENDBRANCH 52 53 ENDBRANCH 4 52 TORSDOF 16