REMARK Name = BDB048065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.700 0.836 -0.365 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -0.943 1.247 -1.258 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.330 -0.085 -0.369 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.527 -0.882 0.547 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 CA LIG 1 1.208 -0.045 -1.639 0.00 0.00 +0.156 C ATOM 6 CB LIG 1 0.446 -0.619 -2.828 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N LIG 1 2.420 -0.821 -1.404 0.00 0.00 -0.303 N ATOM 8 H LIG 1 2.279 -1.807 -1.222 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 3.526 -0.231 -0.826 0.00 0.00 +0.234 C ATOM 10 O LIG 1 3.604 0.979 -0.605 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 CA LIG 1 4.642 -1.218 -0.434 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N LIG 1 5.897 -0.464 -0.373 0.00 0.00 -0.300 N ATOM 13 H LIG 1 5.879 0.351 0.230 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 6.680 -0.348 -1.505 0.00 0.00 +0.245 C ATOM 15 O LIG 1 6.474 -0.970 -2.542 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 7.797 0.633 -1.427 0.00 0.00 +0.037 A ATOM 17 C LIG 1 8.431 0.934 -0.220 0.00 0.00 +0.013 A ATOM 18 C LIG 1 9.488 1.851 -0.197 0.00 0.00 +0.005 A ATOM 19 C LIG 1 9.942 2.487 -1.371 0.00 0.00 -0.042 A ATOM 20 C LIG 1 9.294 2.160 -2.574 0.00 0.00 +0.005 A ATOM 21 C LIG 1 8.237 1.242 -2.603 0.00 0.00 +0.013 A BRANCH 19 22 ATOM 22 C LIG 1 11.121 3.477 -1.307 0.00 0.00 -0.013 C ATOM 23 C LIG 1 12.387 2.730 -0.834 0.00 0.00 +0.015 C ATOM 24 C LIG 1 10.803 4.620 -0.318 0.00 0.00 +0.015 C ATOM 25 C LIG 1 11.459 4.134 -2.665 0.00 0.00 +0.015 C ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 26 ATOM 26 C LIG 1 4.287 -1.859 0.917 0.00 0.00 +0.067 C BRANCH 26 27 ATOM 27 C LIG 1 5.210 -3.001 1.277 0.00 0.00 -0.045 A ATOM 28 C LIG 1 6.283 -2.800 2.155 0.00 0.00 +0.004 A ATOM 29 C LIG 1 7.151 -3.851 2.464 0.00 0.00 +0.005 A ATOM 30 C LIG 1 6.965 -5.121 1.901 0.00 0.00 -0.034 A ATOM 31 C LIG 1 5.891 -5.317 1.022 0.00 0.00 +0.005 A ATOM 32 C LIG 1 5.022 -4.270 0.713 0.00 0.00 +0.004 A BRANCH 30 33 ATOM 33 C LIG 1 7.907 -6.254 2.218 0.00 0.00 +0.113 C BRANCH 33 34 ATOM 34 N LIG 1 8.694 -6.635 1.051 0.00 0.00 -0.326 NA ATOM 35 H LIG 1 9.431 -7.277 1.335 0.00 0.00 +0.119 HD ATOM 36 H LIG 1 9.157 -5.802 0.684 0.00 0.00 +0.119 HD ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 11 26 ENDBRANCH 9 11 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 37 ATOM 37 CA LIG 1 -1.795 0.738 0.605 0.00 0.00 +0.159 C BRANCH 37 40 ATOM 38 N LIG 1 -4.150 -0.086 0.526 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -4.403 0.782 0.983 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -2.902 -0.125 -0.068 0.00 0.00 +0.234 C ATOM 41 O LIG 1 -2.683 -0.838 -1.050 0.00 0.00 -0.274 OA BRANCH 38 42 ATOM 42 CA LIG 1 -5.265 -0.766 -0.128 0.00 0.00 +0.159 C BRANCH 42 43 ATOM 43 C LIG 1 -5.683 0.088 -1.346 0.00 0.00 +0.234 C ATOM 44 N LIG 1 -6.333 -0.596 -2.344 0.00 0.00 -0.299 N ATOM 45 H LIG 1 -6.357 -1.615 -2.318 0.00 0.00 +0.150 HD ATOM 46 O LIG 1 -5.471 1.301 -1.419 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 CA LIG 1 -6.740 0.045 -3.604 0.00 0.00 +0.207 C BRANCH 47 48 ATOM 48 C LIG 1 -7.592 -0.943 -4.394 0.00 0.00 +0.330 C ATOM 49 O LIG 1 -7.616 -2.150 -4.182 0.00 0.00 -0.249 OA BRANCH 48 50 ATOM 50 O LIG 1 -8.317 -0.298 -5.351 0.00 0.00 -0.467 OA ATOM 51 C LIG 1 -9.152 -1.143 -6.141 0.00 0.00 +0.280 C ENDBRANCH 48 50 ENDBRANCH 47 48 BRANCH 47 52 ATOM 52 C LIG 1 -5.537 0.480 -4.453 0.00 0.00 +0.189 C BRANCH 52 53 ATOM 53 O LIG 1 -5.043 1.764 -4.058 0.00 0.00 -0.393 OA ATOM 54 H LIG 1 -5.029 1.785 -3.075 0.00 0.00 +0.209 HD ENDBRANCH 52 53 ENDBRANCH 47 52 ENDBRANCH 44 47 ENDBRANCH 42 43 BRANCH 42 55 ATOM 55 CB LIG 1 -6.463 -0.921 0.816 0.00 0.00 +0.032 C BRANCH 55 56 ATOM 56 CG LIG 1 -6.147 -1.806 2.023 0.00 0.00 +0.004 C BRANCH 56 57 ATOM 57 CD LIG 1 -7.352 -2.098 2.929 0.00 0.00 +0.015 C BRANCH 57 58 ATOM 58 CE LIG 1 -7.862 -0.891 3.740 0.00 0.00 +0.084 C BRANCH 58 59 ATOM 59 NZ LIG 1 -8.629 0.079 2.936 0.00 0.00 -0.303 NA BRANCH 59 61 ATOM 60 C LIG 1 -10.336 -0.259 1.181 0.00 0.00 +0.020 C ATOM 61 C LIG 1 -9.991 -0.419 2.658 0.00 0.00 +0.081 C ENDBRANCH 59 61 BRANCH 59 62 ATOM 62 C LIG 1 -8.649 1.383 3.628 0.00 0.00 +0.081 C ATOM 63 C LIG 1 -9.204 2.519 2.772 0.00 0.00 +0.020 C ENDBRANCH 59 62 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 42 55 ENDBRANCH 38 42 ENDBRANCH 37 40 BRANCH 37 64 ATOM 64 CB LIG 1 -2.253 2.158 0.985 0.00 0.00 +0.034 C BRANCH 64 65 ATOM 65 CG LIG 1 -2.708 2.287 2.456 0.00 0.00 -0.015 C ATOM 66 CD2 LIG 1 -1.520 2.251 3.421 0.00 0.00 +0.007 C ATOM 67 CD1 LIG 1 -3.489 3.589 2.652 0.00 0.00 +0.007 C ENDBRANCH 64 65 ENDBRANCH 37 64 ENDBRANCH 1 37 TORSDOF 28