REMARK Name = BDB059678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.043 0.563 1.284 0.00 0.00 -0.285 N ATOM 2 H LIG 1 -2.329 1.124 2.079 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -0.837 0.901 0.689 0.00 0.00 +0.217 C ATOM 4 O LIG 1 -0.299 0.314 -0.244 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -4.845 -2.396 0.226 0.00 0.00 +0.109 A ATOM 6 C LIG 1 -5.051 -1.577 1.337 0.00 0.00 +0.030 A ATOM 7 C LIG 1 -4.101 -0.605 1.664 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.939 -0.455 0.895 0.00 0.00 +0.033 A ATOM 9 C LIG 1 -2.733 -1.304 -0.196 0.00 0.00 +0.025 A ATOM 10 C LIG 1 -3.676 -2.283 -0.526 0.00 0.00 +0.030 A BRANCH 5 11 ATOM 11 S LIG 1 -6.049 -3.648 -0.181 0.00 0.00 +0.075 S ATOM 12 O LIG 1 -5.323 -4.739 -0.796 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 -6.836 -3.879 1.014 0.00 0.00 -0.150 OA BRANCH 11 14 ATOM 14 N LIG 1 -7.032 -2.899 -1.367 0.00 0.00 -0.192 N BRANCH 14 21 ATOM 15 C LIG 1 -9.563 0.205 0.043 0.00 0.00 +0.060 A ATOM 16 C LIG 1 -10.059 -1.128 0.049 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -9.218 -2.168 -0.440 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -9.718 -3.491 -0.465 0.00 0.00 +0.010 A ATOM 19 C LIG 1 -10.998 -3.805 -0.015 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -11.816 -2.801 0.474 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -7.915 -1.851 -0.907 0.00 0.00 +0.060 A ATOM 22 C LIG 1 -7.455 -0.533 -0.891 0.00 0.00 +0.027 A ATOM 23 C LIG 1 -11.352 -1.486 0.507 0.00 0.00 +0.010 A ATOM 24 C LIG 1 -8.275 0.484 -0.422 0.00 0.00 +0.027 A BRANCH 15 25 ATOM 25 N LIG 1 -10.316 1.353 0.465 0.00 0.00 -0.192 N BRANCH 25 26 ATOM 26 S LIG 1 -11.112 2.276 -0.719 0.00 0.00 +0.075 S ATOM 27 O LIG 1 -11.544 3.520 -0.113 0.00 0.00 -0.150 OA ATOM 28 O LIG 1 -10.321 2.285 -1.933 0.00 0.00 -0.150 OA BRANCH 26 32 ATOM 29 C LIG 1 -14.887 -0.168 -1.570 0.00 0.00 +0.120 A ATOM 30 C LIG 1 -13.735 -0.352 -2.342 0.00 0.00 +0.047 A ATOM 31 C LIG 1 -12.583 0.398 -2.099 0.00 0.00 +0.032 A ATOM 32 C LIG 1 -12.583 1.330 -1.059 0.00 0.00 +0.109 A ATOM 33 C LIG 1 -13.741 1.555 -0.309 0.00 0.00 +0.032 A ATOM 34 C LIG 1 -14.890 0.798 -0.561 0.00 0.00 +0.047 A BRANCH 29 36 ATOM 35 C LIG 1 -17.089 -0.920 -1.076 0.00 0.00 +0.277 C ATOM 36 O LIG 1 -15.935 -0.979 -1.907 0.00 0.00 -0.495 OA ENDBRANCH 29 36 ENDBRANCH 26 32 ENDBRANCH 25 26 BRANCH 25 37 ATOM 37 C LIG 1 -10.760 1.461 1.866 0.00 0.00 +0.251 C BRANCH 37 38 ATOM 38 C LIG 1 -10.505 2.820 2.473 0.00 0.00 +0.324 C ATOM 39 O LIG 1 -11.245 3.392 3.262 0.00 0.00 -0.249 OA BRANCH 38 40 ATOM 40 O LIG 1 -9.321 3.366 2.129 0.00 0.00 -0.479 OA ATOM 41 H LIG 1 -9.344 4.256 2.538 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 25 37 ENDBRANCH 15 25 ENDBRANCH 14 21 BRANCH 14 42 ATOM 42 C LIG 1 -6.454 -2.725 -2.724 0.00 0.00 +0.251 C BRANCH 42 43 ATOM 43 C LIG 1 -6.038 -4.008 -3.395 0.00 0.00 +0.324 C ATOM 44 O LIG 1 -4.976 -4.192 -3.969 0.00 0.00 -0.249 OA BRANCH 43 45 ATOM 45 O LIG 1 -6.984 -4.968 -3.370 0.00 0.00 -0.479 OA ATOM 46 H LIG 1 -6.540 -5.754 -3.752 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 14 42 ENDBRANCH 11 14 ENDBRANCH 5 11 ENDBRANCH 1 8 BRANCH 3 47 ATOM 47 C LIG 1 -0.193 2.095 1.379 0.00 0.00 +0.096 C BRANCH 47 48 ATOM 48 C LIG 1 0.914 2.764 0.569 0.00 0.00 +0.018 C BRANCH 48 49 ATOM 49 C LIG 1 2.215 1.961 0.531 0.00 0.00 +0.096 C BRANCH 49 50 ATOM 50 C LIG 1 3.344 2.755 -0.100 0.00 0.00 +0.213 C ATOM 51 N LIG 1 4.515 2.034 -0.219 0.00 0.00 -0.314 N ATOM 52 H LIG 1 4.457 1.027 -0.143 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 3.243 3.929 -0.442 0.00 0.00 -0.276 OA BRANCH 51 54 ATOM 54 C LIG 1 5.674 2.602 -0.883 0.00 0.00 +0.123 C BRANCH 54 55 ATOM 55 C LIG 1 6.336 3.729 -0.076 0.00 0.00 +0.122 C BRANCH 55 56 ATOM 56 N LIG 1 7.489 4.300 -0.765 0.00 0.00 -0.325 N ATOM 57 H LIG 1 7.272 5.013 -1.457 0.00 0.00 +0.148 HD BRANCH 56 58 ATOM 58 C LIG 1 8.764 3.814 -0.878 0.00 0.00 +0.135 C ATOM 59 S LIG 1 9.712 4.535 -2.052 0.00 0.00 -0.019 S BRANCH 58 60 ATOM 60 N LIG 1 9.098 2.832 0.024 0.00 0.00 -0.297 N ATOM 61 H LIG 1 8.561 2.885 0.878 0.00 0.00 +0.154 HD BRANCH 60 62 ATOM 62 C LIG 1 10.227 1.986 0.101 0.00 0.00 +0.033 A ATOM 63 C LIG 1 10.519 1.436 1.355 0.00 0.00 +0.038 A ATOM 64 C LIG 1 11.628 0.612 1.470 0.00 0.00 +0.068 A ATOM 65 C LIG 1 12.141 -0.043 2.662 0.00 0.00 +0.341 C ATOM 66 O LIG 1 13.264 -0.723 2.296 0.00 0.00 -0.440 OA ATOM 67 C LIG 1 13.567 -0.568 0.881 0.00 0.00 +0.196 C ATOM 68 C LIG 1 14.915 0.117 0.742 0.00 0.00 +0.047 A ATOM 69 C LIG 1 15.758 -0.269 -0.308 0.00 0.00 +0.140 A ATOM 70 C LIG 1 16.967 0.391 -0.535 0.00 0.00 +0.092 A ATOM 71 C LIG 1 17.351 1.428 0.304 0.00 0.00 +0.120 A ATOM 72 C LIG 1 16.545 1.818 1.368 0.00 0.00 +0.046 A ATOM 73 O LIG 1 15.456 -1.293 -1.174 0.00 0.00 -0.455 OA ATOM 74 C LIG 1 14.498 -2.201 -0.783 0.00 0.00 +0.140 A ATOM 75 C LIG 1 14.494 -3.422 -1.459 0.00 0.00 +0.092 A ATOM 76 C LIG 1 13.565 -4.396 -1.114 0.00 0.00 +0.120 A ATOM 77 C LIG 1 12.633 -4.164 -0.110 0.00 0.00 +0.046 A ATOM 78 C LIG 1 12.628 -2.934 0.555 0.00 0.00 +0.015 A ATOM 79 C LIG 1 15.327 1.167 1.583 0.00 0.00 +0.015 A ATOM 80 C LIG 1 13.562 -1.935 0.225 0.00 0.00 +0.047 A ATOM 81 O LIG 1 11.653 0.007 3.772 0.00 0.00 -0.245 OA ATOM 82 C LIG 1 12.444 0.301 0.406 0.00 0.00 +0.019 A ATOM 83 C LIG 1 12.150 0.800 -0.851 0.00 0.00 +0.011 A ATOM 84 C LIG 1 11.031 1.636 -0.999 0.00 0.00 +0.024 A BRANCH 76 85 ATOM 85 O LIG 1 13.599 -5.577 -1.794 0.00 0.00 -0.507 OA ATOM 86 H LIG 1 12.921 -6.169 -1.431 0.00 0.00 +0.292 HD ENDBRANCH 76 85 BRANCH 71 87 ATOM 87 O LIG 1 18.539 2.047 0.047 0.00 0.00 -0.507 OA ATOM 88 H LIG 1 18.679 2.744 0.710 0.00 0.00 +0.292 HD ENDBRANCH 71 87 ENDBRANCH 60 62 ENDBRANCH 58 60 ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 3 47 TORSDOF 26