REMARK Name = BDB020420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.405 0.594 2.660 0.00 0.00 -0.298 N ATOM 2 H LIG 1 -2.084 0.736 3.396 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.866 0.452 1.397 0.00 0.00 +0.150 A ATOM 4 C LIG 1 -3.230 0.360 1.101 0.00 0.00 +0.034 A ATOM 5 C LIG 1 -4.552 0.336 1.720 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -5.439 0.204 0.521 0.00 0.00 -0.270 N ATOM 7 C LIG 1 -4.685 0.117 -0.794 0.00 0.00 +0.075 C ATOM 8 C LIG 1 -4.851 -1.247 -1.475 0.00 0.00 +0.038 C ATOM 9 C LIG 1 -4.997 1.286 -1.733 0.00 0.00 +0.038 C ATOM 10 C LIG 1 -6.787 0.235 0.767 0.00 0.00 +0.304 C ATOM 11 N LIG 1 -7.609 0.159 -0.313 0.00 0.00 -0.290 N ATOM 12 H LIG 1 -7.256 -0.218 -1.172 0.00 0.00 +0.151 HD ATOM 13 O LIG 1 -7.240 0.355 1.906 0.00 0.00 -0.253 OA ATOM 14 C LIG 1 -3.317 0.244 -0.250 0.00 0.00 +0.066 A ATOM 15 N LIG 1 -2.062 0.265 -0.734 0.00 0.00 -0.277 N ATOM 16 H LIG 1 -1.725 0.189 -1.688 0.00 0.00 +0.189 HD ATOM 17 N LIG 1 -1.155 0.415 0.255 0.00 0.00 -0.158 NA BRANCH 11 18 ATOM 18 CA LIG 1 -9.063 0.162 -0.175 0.00 0.00 +0.130 C BRANCH 18 19 ATOM 19 C LIG 1 -9.663 0.614 -1.503 0.00 0.00 -0.025 A ATOM 20 C LIG 1 -10.444 -0.212 -2.325 0.00 0.00 +0.005 A ATOM 21 C LIG 1 -10.944 0.257 -3.545 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -10.671 1.558 -3.963 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -9.902 2.395 -3.160 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -9.403 1.927 -1.943 0.00 0.00 +0.005 A ENDBRANCH 18 19 BRANCH 18 25 ATOM 25 C LIG 1 -9.563 -1.199 0.380 0.00 0.00 +0.183 C BRANCH 25 26 ATOM 26 O LIG 1 -10.954 -1.177 0.709 0.00 0.00 -0.393 OA ATOM 27 H LIG 1 -11.068 -0.520 1.419 0.00 0.00 +0.209 HD ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 11 18 ENDBRANCH 1 3 BRANCH 1 30 ATOM 28 C LIG 1 2.266 -0.130 3.007 0.00 0.00 +0.035 A ATOM 29 C LIG 1 0.971 -0.101 2.476 0.00 0.00 +0.046 A ATOM 30 C LIG 1 -0.091 0.493 3.176 0.00 0.00 +0.034 A ATOM 31 C LIG 1 0.181 1.083 4.421 0.00 0.00 +0.023 A ATOM 32 C LIG 1 1.470 1.074 4.954 0.00 0.00 +0.004 A ATOM 33 C LIG 1 2.509 0.474 4.246 0.00 0.00 +0.023 A BRANCH 28 35 ATOM 34 C LIG 1 3.348 -1.545 1.247 0.00 0.00 +0.248 C ATOM 35 N LIG 1 3.372 -0.722 2.358 0.00 0.00 -0.281 N ATOM 36 H LIG 1 4.263 -0.610 2.822 0.00 0.00 +0.155 HD ATOM 37 O LIG 1 2.368 -2.005 0.677 0.00 0.00 -0.270 OA BRANCH 34 41 ATOM 38 C LIG 1 7.211 -2.775 -0.177 0.00 0.00 +0.034 A ATOM 39 C LIG 1 7.004 -1.451 0.222 0.00 0.00 +0.024 A ATOM 40 C LIG 1 5.748 -1.036 0.683 0.00 0.00 +0.015 A ATOM 41 C LIG 1 4.693 -1.951 0.760 0.00 0.00 +0.037 A ATOM 42 C LIG 1 4.893 -3.275 0.365 0.00 0.00 +0.015 A ATOM 43 C LIG 1 6.152 -3.687 -0.083 0.00 0.00 +0.024 A BRANCH 38 45 ATOM 44 C LIG 1 9.589 -2.673 -1.047 0.00 0.00 +0.241 C ATOM 45 N LIG 1 8.446 -3.282 -0.616 0.00 0.00 -0.282 N ATOM 46 H LIG 1 8.576 -4.285 -0.533 0.00 0.00 +0.155 HD ATOM 47 O LIG 1 10.645 -3.303 -1.066 0.00 0.00 -0.271 OA BRANCH 44 49 ATOM 48 C LIG 1 10.590 -0.505 -1.596 0.00 0.00 -0.007 C ATOM 49 C LIG 1 9.507 -1.298 -1.595 0.00 0.00 +0.064 C BRANCH 48 50 ATOM 50 C LIG 1 10.630 0.866 -2.198 0.00 0.00 +0.111 C BRANCH 50 52 ATOM 51 C LIG 1 11.446 3.110 -1.902 0.00 0.00 +0.104 C ATOM 52 N LIG 1 11.046 1.877 -1.218 0.00 0.00 -0.305 NA ATOM 53 C LIG 1 9.982 2.168 -0.255 0.00 0.00 +0.104 C ENDBRANCH 50 52 ENDBRANCH 48 50 ENDBRANCH 44 49 ENDBRANCH 38 45 ENDBRANCH 34 41 ENDBRANCH 28 35 ENDBRANCH 1 30 TORSDOF 12