REMARK Name = BDB059221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.363 -3.528 0.553 0.00 0.00 +0.150 A ATOM 2 C LIG 1 -1.660 -2.999 0.541 0.00 0.00 +0.034 A ATOM 3 C LIG 1 -2.403 -1.743 0.478 0.00 0.00 +0.150 C ATOM 4 N LIG 1 -3.816 -2.235 0.560 0.00 0.00 -0.270 N ATOM 5 C LIG 1 -3.943 -3.738 0.611 0.00 0.00 +0.075 C ATOM 6 C LIG 1 -4.619 -4.311 -0.638 0.00 0.00 +0.038 C ATOM 7 C LIG 1 -4.622 -4.211 1.899 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -4.925 -1.424 0.490 0.00 0.00 +0.304 C ATOM 9 N LIG 1 -4.652 -0.081 0.454 0.00 0.00 -0.291 N ATOM 10 H LIG 1 -3.886 0.201 1.044 0.00 0.00 +0.151 HD ATOM 11 O LIG 1 -6.072 -1.856 0.442 0.00 0.00 -0.253 OA ATOM 12 C LIG 1 -2.502 -4.063 0.617 0.00 0.00 +0.066 A ATOM 13 N LIG 1 -1.743 -5.171 0.672 0.00 0.00 -0.277 N ATOM 14 H LIG 1 -2.017 -6.147 0.732 0.00 0.00 +0.189 HD ATOM 15 N LIG 1 -0.425 -4.870 0.636 0.00 0.00 -0.158 NA ENDROOT BRANCH 1 16 ATOM 16 N LIG 1 0.731 -2.734 0.486 0.00 0.00 -0.298 N ATOM 17 H LIG 1 0.577 -1.736 0.419 0.00 0.00 +0.154 HD BRANCH 16 20 ATOM 18 C LIG 1 4.411 -2.175 0.384 0.00 0.00 +0.035 A ATOM 19 C LIG 1 3.028 -1.964 0.381 0.00 0.00 +0.046 A ATOM 20 C LIG 1 2.114 -3.031 0.498 0.00 0.00 +0.034 A ATOM 21 C LIG 1 2.630 -4.324 0.610 0.00 0.00 +0.023 A ATOM 22 C LIG 1 4.008 -4.551 0.610 0.00 0.00 +0.004 A ATOM 23 C LIG 1 4.894 -3.481 0.496 0.00 0.00 +0.023 A BRANCH 18 25 ATOM 24 C LIG 1 5.131 0.220 0.218 0.00 0.00 +0.248 C ATOM 25 N LIG 1 5.367 -1.142 0.266 0.00 0.00 -0.281 N ATOM 26 H LIG 1 6.333 -1.441 0.284 0.00 0.00 +0.155 HD ATOM 27 O LIG 1 4.050 0.786 0.338 0.00 0.00 -0.270 OA BRANCH 24 31 ATOM 28 C LIG 1 8.611 2.715 -0.246 0.00 0.00 +0.034 A ATOM 29 C LIG 1 8.553 1.474 -0.884 0.00 0.00 +0.024 A ATOM 30 C LIG 1 7.427 0.651 -0.747 0.00 0.00 +0.015 A ATOM 31 C LIG 1 6.348 1.062 0.043 0.00 0.00 +0.037 A ATOM 32 C LIG 1 6.392 2.313 0.667 0.00 0.00 +0.015 A ATOM 33 C LIG 1 7.518 3.130 0.525 0.00 0.00 +0.024 A BRANCH 28 35 ATOM 34 C LIG 1 10.893 3.393 -1.014 0.00 0.00 +0.241 C ATOM 35 N LIG 1 9.709 3.598 -0.336 0.00 0.00 -0.282 N ATOM 36 H LIG 1 9.605 4.472 0.162 0.00 0.00 +0.155 HD ATOM 37 O LIG 1 11.217 2.402 -1.655 0.00 0.00 -0.271 OA BRANCH 34 39 ATOM 38 C LIG 1 13.020 4.546 -1.467 0.00 0.00 +0.013 C ATOM 39 C LIG 1 11.813 4.562 -0.887 0.00 0.00 +0.060 C ENDBRANCH 34 39 ENDBRANCH 28 35 ENDBRANCH 24 31 ENDBRANCH 18 25 ENDBRANCH 16 20 ENDBRANCH 1 16 BRANCH 9 40 ATOM 40 C LIG 1 -5.741 0.898 0.393 0.00 0.00 +0.119 C BRANCH 40 41 ATOM 41 C LIG 1 -5.180 2.261 0.781 0.00 0.00 -0.026 A ATOM 42 C LIG 1 -5.582 2.868 1.981 0.00 0.00 +0.005 A ATOM 43 C LIG 1 -5.054 4.101 2.368 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -4.113 4.741 1.564 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -3.699 4.149 0.373 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -4.226 2.916 -0.016 0.00 0.00 +0.005 A ENDBRANCH 40 41 BRANCH 40 47 ATOM 47 C LIG 1 -6.444 0.898 -1.005 0.00 0.00 +0.111 C BRANCH 47 48 ATOM 48 N LIG 1 -7.567 1.853 -1.168 0.00 0.00 -0.306 NA ATOM 49 C LIG 1 -7.981 1.900 -2.572 0.00 0.00 +0.104 C ATOM 50 C LIG 1 -8.708 1.487 -0.327 0.00 0.00 +0.104 C ENDBRANCH 47 48 ENDBRANCH 40 47 ENDBRANCH 9 40 TORSDOF 10