REMARK Name = BDB021124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.389 -4.481 1.279 0.00 0.00 +0.213 C ATOM 2 N LIG 1 0.704 -5.662 1.072 0.00 0.00 -0.315 N ATOM 3 H LIG 1 1.112 -6.518 1.432 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.084 -3.418 0.751 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.508 -4.619 2.298 0.00 0.00 +0.105 C BRANCH 5 6 ATOM 6 C LIG 1 3.515 -3.475 2.206 0.00 0.00 +0.105 C BRANCH 6 11 ATOM 7 N LIG 1 6.957 -0.260 0.007 0.00 0.00 -0.327 N ATOM 8 C LIG 1 6.876 -0.738 1.395 0.00 0.00 +0.124 C ATOM 9 C LIG 1 5.533 -1.445 1.658 0.00 0.00 +0.126 C ATOM 10 N LIG 1 5.275 -2.553 0.729 0.00 0.00 -0.298 N ATOM 11 C LIG 1 4.379 -3.585 0.956 0.00 0.00 +0.216 C ATOM 12 O LIG 1 4.287 -4.553 0.198 0.00 0.00 -0.276 OA ATOM 13 C LIG 1 6.043 -2.530 -0.520 0.00 0.00 +0.126 C ATOM 14 C LIG 1 6.321 -1.101 -1.028 0.00 0.00 +0.124 C BRANCH 7 18 ATOM 15 C LIG 1 9.780 2.728 -1.126 0.00 0.00 +0.034 A ATOM 16 C LIG 1 8.693 2.393 -1.943 0.00 0.00 +0.025 A ATOM 17 C LIG 1 7.769 1.405 -1.568 0.00 0.00 +0.025 A ATOM 18 C LIG 1 7.893 0.696 -0.366 0.00 0.00 +0.030 A ATOM 19 C LIG 1 8.993 1.027 0.433 0.00 0.00 +0.025 A ATOM 20 C LIG 1 9.923 2.010 0.057 0.00 0.00 +0.025 A BRANCH 15 21 ATOM 21 N LIG 1 10.679 3.704 -1.570 0.00 0.00 -0.284 N ATOM 22 H LIG 1 10.340 4.324 -2.291 0.00 0.00 +0.155 HD BRANCH 21 27 ATOM 23 C LIG 1 15.228 6.203 0.543 0.00 0.00 +0.049 C ATOM 24 C LIG 1 14.020 5.499 0.019 0.00 0.00 +0.008 A ATOM 25 C LIG 1 13.571 4.281 0.507 0.00 0.00 +0.131 A ATOM 26 N LIG 1 12.488 3.674 -0.008 0.00 0.00 -0.199 NA ATOM 27 C LIG 1 11.824 4.264 -1.009 0.00 0.00 +0.221 A ATOM 28 N LIG 1 12.210 5.425 -1.558 0.00 0.00 -0.222 NA ATOM 29 C LIG 1 13.294 6.017 -1.031 0.00 0.00 +0.121 A BRANCH 25 30 ATOM 30 N LIG 1 14.282 3.673 1.570 0.00 0.00 -0.299 N ATOM 31 H LIG 1 14.350 4.320 2.347 0.00 0.00 +0.154 HD BRANCH 30 32 ATOM 32 C LIG 1 14.268 2.329 2.000 0.00 0.00 +0.034 A ATOM 33 C LIG 1 13.909 1.266 1.165 0.00 0.00 +0.051 A ATOM 34 C LIG 1 14.052 -0.059 1.600 0.00 0.00 +0.107 A ATOM 35 C LIG 1 14.537 -0.349 2.875 0.00 0.00 +0.028 A ATOM 36 C LIG 1 14.905 0.700 3.713 0.00 0.00 +0.004 A ATOM 37 C LIG 1 14.791 2.023 3.270 0.00 0.00 +0.023 A BRANCH 34 38 ATOM 38 S LIG 1 13.615 -1.376 0.499 0.00 0.00 +0.059 S ATOM 39 O LIG 1 12.239 -1.161 0.106 0.00 0.00 -0.153 OA ATOM 40 O LIG 1 14.027 -2.627 1.099 0.00 0.00 -0.153 OA BRANCH 38 41 ATOM 41 N LIG 1 14.539 -1.099 -0.865 0.00 0.00 -0.185 NA ATOM 42 H LIG 1 14.003 -0.680 -1.625 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 C LIG 1 16.007 -1.169 -0.996 0.00 0.00 +0.032 C ATOM 44 C LIG 1 16.293 -1.526 -2.468 0.00 0.00 +0.029 C ATOM 45 C LIG 1 16.625 0.203 -0.697 0.00 0.00 +0.029 C ATOM 46 C LIG 1 16.645 -2.238 -0.106 0.00 0.00 +0.029 C ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 25 30 ENDBRANCH 21 27 ENDBRANCH 15 21 ENDBRANCH 7 18 ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 47 ATOM 47 C LIG 1 -0.318 -5.777 0.053 0.00 0.00 +0.106 C BRANCH 47 48 ATOM 48 C LIG 1 -1.659 -5.193 0.483 0.00 0.00 +0.047 C BRANCH 48 49 ATOM 49 C LIG 1 -2.737 -5.520 -0.545 0.00 0.00 +0.161 C BRANCH 49 50 ATOM 50 O LIG 1 -4.006 -4.995 -0.156 0.00 0.00 -0.377 OA BRANCH 50 51 ATOM 51 C LIG 1 -4.212 -3.651 -0.596 0.00 0.00 +0.188 C BRANCH 51 52 ATOM 52 C LIG 1 -5.683 -3.289 -0.412 0.00 0.00 +0.188 C BRANCH 52 53 ATOM 53 O LIG 1 -5.972 -2.021 -1.008 0.00 0.00 -0.375 OA BRANCH 53 54 ATOM 54 C LIG 1 -5.909 -0.937 -0.076 0.00 0.00 +0.188 C BRANCH 54 55 ATOM 55 C LIG 1 -6.165 0.382 -0.816 0.00 0.00 +0.188 C BRANCH 55 56 ATOM 56 O LIG 1 -7.552 0.634 -1.095 0.00 0.00 -0.377 OA BRANCH 56 57 ATOM 57 C LIG 1 -8.123 -0.301 -2.010 0.00 0.00 +0.161 C BRANCH 57 58 ATOM 58 C LIG 1 -9.449 0.241 -2.530 0.00 0.00 +0.047 C BRANCH 58 59 ATOM 59 C LIG 1 -10.472 0.443 -1.416 0.00 0.00 +0.106 C BRANCH 59 60 ATOM 60 N LIG 1 -11.758 0.836 -1.968 0.00 0.00 -0.312 N ATOM 61 H LIG 1 -11.750 1.495 -2.735 0.00 0.00 +0.149 HD ATOM 62 C LIG 1 -12.914 0.747 -1.205 0.00 0.00 +0.251 C ATOM 63 O LIG 1 -12.935 0.272 -0.076 0.00 0.00 -0.272 OA BRANCH 62 64 ATOM 64 C LIG 1 -14.152 1.266 -1.948 0.00 0.00 +0.324 C BRANCH 64 65 ATOM 65 O LIG 1 -15.314 1.332 -1.134 0.00 0.00 -0.482 OA BRANCH 65 66 ATOM 66 C LIG 1 -16.480 1.705 -1.732 0.00 0.00 +0.134 A ATOM 67 C LIG 1 -17.619 1.776 -0.945 0.00 0.00 +0.091 A ATOM 68 C LIG 1 -17.835 1.547 0.490 0.00 0.00 +0.258 C ATOM 69 N LIG 1 -19.178 1.717 0.722 0.00 0.00 -0.222 N ATOM 70 C LIG 1 -19.831 2.121 -0.404 0.00 0.00 +0.255 C ATOM 71 O LIG 1 -21.001 2.420 -0.542 0.00 0.00 -0.270 OA ATOM 72 O LIG 1 -16.974 1.311 1.313 0.00 0.00 -0.269 OA ATOM 73 C LIG 1 -18.847 2.137 -1.479 0.00 0.00 +0.053 A ATOM 74 C LIG 1 -19.021 2.446 -2.814 0.00 0.00 +0.014 A ATOM 75 C LIG 1 -17.890 2.391 -3.625 0.00 0.00 +0.004 A ATOM 76 C LIG 1 -16.634 2.025 -3.092 0.00 0.00 +0.046 A BRANCH 69 77 ATOM 77 C LIG 1 -19.770 1.623 2.047 0.00 0.00 +0.171 C ATOM 78 C LIG 1 -20.995 0.711 2.002 0.00 0.00 +0.240 C ATOM 79 O LIG 1 -20.946 -0.447 1.587 0.00 0.00 -0.273 OA ATOM 80 N LIG 1 -22.189 1.260 2.398 0.00 0.00 -0.255 N ATOM 81 H LIG 1 -22.987 0.642 2.331 0.00 0.00 +0.158 HD ATOM 82 C LIG 1 -22.509 2.593 2.451 0.00 0.00 +0.219 C ATOM 83 O LIG 1 -23.680 2.955 2.536 0.00 0.00 -0.275 OA ATOM 84 C LIG 1 -21.372 3.579 2.335 0.00 0.00 +0.098 C ATOM 85 C LIG 1 -20.040 2.965 2.726 0.00 0.00 +0.041 C ENDBRANCH 69 77 ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 62 64 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 2 47 TORSDOF 29