REMARK Name = BDB045432 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.397 0.366 -0.144 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -5.032 0.387 0.087 0.00 0.00 -0.286 N ATOM 3 CA LIG 1 -4.557 0.963 1.355 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -4.693 2.455 1.702 0.00 0.00 +0.234 C ATOM 5 N LIG 1 -4.783 3.460 0.799 0.00 0.00 -0.302 N ATOM 6 H LIG 1 -4.844 4.364 1.252 0.00 0.00 +0.150 HD ATOM 7 CA LIG 1 -4.640 3.492 -0.669 0.00 0.00 +0.163 C ATOM 8 C LIG 1 -3.147 3.616 -1.059 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -2.282 3.808 0.005 0.00 0.00 -0.301 N ATOM 10 H LIG 1 -2.736 3.953 0.905 0.00 0.00 +0.150 HD ATOM 11 CA LIG 1 -0.989 4.496 -0.153 0.00 0.00 +0.188 C ATOM 12 C LIG 1 -0.063 3.887 -1.219 0.00 0.00 +0.092 C ATOM 13 C LIG 1 1.352 3.834 -0.754 0.00 0.00 +0.085 A ATOM 14 N LIG 1 2.087 4.973 -0.571 0.00 0.00 -0.134 NA ATOM 15 N LIG 1 3.292 4.621 -0.149 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 3.332 3.279 -0.074 0.00 0.00 -0.247 N ATOM 17 C LIG 1 4.560 2.635 0.330 0.00 0.00 +0.128 C ATOM 18 C LIG 1 5.031 1.518 -0.611 0.00 0.00 +0.135 C ATOM 19 N LIG 1 5.478 0.448 0.272 0.00 0.00 -0.286 N ATOM 20 C LIG 1 6.762 -0.074 0.288 0.00 0.00 +0.237 C ATOM 21 O LIG 1 7.232 -0.587 1.311 0.00 0.00 -0.274 OA ATOM 22 CA LIG 1 4.688 0.505 1.510 0.00 0.00 +0.164 C ATOM 23 C LIG 1 3.300 -0.168 1.379 0.00 0.00 +0.234 C ATOM 24 N LIG 1 3.181 -1.426 0.860 0.00 0.00 -0.302 N ATOM 25 H LIG 1 2.203 -1.679 0.764 0.00 0.00 +0.150 HD ATOM 26 CA LIG 1 4.166 -2.508 0.972 0.00 0.00 +0.163 C ATOM 27 C LIG 1 4.015 -3.534 -0.163 0.00 0.00 +0.234 C ATOM 28 N LIG 1 2.848 -4.167 -0.455 0.00 0.00 -0.301 N ATOM 29 H LIG 1 3.009 -4.866 -1.173 0.00 0.00 +0.150 HD ATOM 30 CA LIG 1 1.587 -4.308 0.283 0.00 0.00 +0.188 C ATOM 31 C LIG 1 0.384 -4.080 -0.640 0.00 0.00 +0.092 C ATOM 32 C LIG 1 -0.404 -2.882 -0.251 0.00 0.00 +0.085 A ATOM 33 N LIG 1 0.134 -1.625 -0.306 0.00 0.00 -0.134 NA ATOM 34 N LIG 1 -0.799 -0.762 0.078 0.00 0.00 -0.065 NA ATOM 35 N LIG 1 -1.902 -1.463 0.378 0.00 0.00 -0.247 N ATOM 36 C LIG 1 -3.138 -0.844 0.761 0.00 0.00 +0.128 C ATOM 37 C LIG 1 -1.696 -2.800 0.205 0.00 0.00 +0.134 A ATOM 38 O LIG 1 4.984 -3.835 -0.872 0.00 0.00 -0.274 OA ATOM 39 O LIG 1 2.273 0.378 1.786 0.00 0.00 -0.274 OA ATOM 40 C LIG 1 4.540 2.016 1.740 0.00 0.00 +0.060 C ATOM 41 C LIG 1 2.131 2.743 -0.429 0.00 0.00 +0.134 A ATOM 42 O LIG 1 -2.778 3.607 -2.231 0.00 0.00 -0.274 OA ATOM 43 O LIG 1 -4.580 2.804 2.884 0.00 0.00 -0.274 OA ATOM 44 C LIG 1 -3.085 0.531 1.433 0.00 0.00 +0.060 C ATOM 45 C LIG 1 -4.052 -0.567 -0.434 0.00 0.00 +0.135 C ATOM 46 O LIG 1 -7.141 1.173 0.427 0.00 0.00 -0.274 OA ENDROOT BRANCH 11 47 ATOM 47 C LIG 1 -1.310 5.984 -0.375 0.00 0.00 +0.326 C ATOM 48 O LIG 1 -2.353 6.543 -0.064 0.00 0.00 -0.249 OA BRANCH 47 49 ATOM 49 OXT LIG 1 -0.296 6.713 -0.887 0.00 0.00 -0.479 OA ATOM 50 HXT LIG 1 -0.635 7.635 -0.918 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 11 47 BRANCH 30 51 ATOM 51 C LIG 1 1.500 -5.728 0.831 0.00 0.00 +0.326 C ATOM 52 O LIG 1 2.030 -6.727 0.374 0.00 0.00 -0.249 OA BRANCH 51 53 ATOM 53 OXT LIG 1 0.694 -5.821 1.913 0.00 0.00 -0.479 OA ATOM 54 HXT LIG 1 0.714 -6.779 2.141 0.00 0.00 +0.295 HD ENDBRANCH 51 53 ENDBRANCH 30 51 BRANCH 26 55 ATOM 55 C LIG 1 4.149 -3.143 2.373 0.00 0.00 +0.067 C BRANCH 55 56 ATOM 56 C LIG 1 5.148 -4.264 2.568 0.00 0.00 -0.045 A ATOM 57 C LIG 1 6.526 -4.008 2.532 0.00 0.00 +0.012 A ATOM 58 C LIG 1 7.464 -5.045 2.672 0.00 0.00 -0.018 A ATOM 59 C LIG 1 7.010 -6.371 2.851 0.00 0.00 -0.018 A ATOM 60 C LIG 1 7.946 -7.412 2.989 0.00 0.00 +0.008 A ATOM 61 C LIG 1 9.317 -7.146 2.953 0.00 0.00 +0.001 A ATOM 62 C LIG 1 9.767 -5.839 2.773 0.00 0.00 +0.001 A ATOM 63 C LIG 1 5.631 -6.621 2.894 0.00 0.00 +0.009 A ATOM 64 C LIG 1 8.847 -4.796 2.634 0.00 0.00 +0.008 A ATOM 65 C LIG 1 4.708 -5.577 2.766 0.00 0.00 +0.004 A ENDBRANCH 55 56 ENDBRANCH 26 55 BRANCH 20 66 ATOM 66 CA LIG 1 7.578 -0.090 -1.036 0.00 0.00 +0.162 C BRANCH 66 67 ATOM 67 N LIG 1 8.993 0.001 -0.685 0.00 0.00 -0.302 N ATOM 68 H LIG 1 9.374 -0.787 -0.174 0.00 0.00 +0.150 HD ATOM 69 C LIG 1 9.535 1.238 -0.374 0.00 0.00 +0.230 C ATOM 70 O LIG 1 8.898 2.282 -0.499 0.00 0.00 -0.274 OA BRANCH 69 71 ATOM 71 CA LIG 1 10.988 1.166 0.160 0.00 0.00 +0.137 C ATOM 72 CB LIG 1 11.257 2.372 1.061 0.00 0.00 +0.034 C BRANCH 71 73 ATOM 73 N LIG 1 11.972 1.173 -0.950 0.00 0.00 -0.309 NA ATOM 74 H LIG 1 12.898 1.341 -0.560 0.00 0.00 +0.122 HD ATOM 75 C LIG 1 12.007 -0.075 -1.699 0.00 0.00 +0.101 C ENDBRANCH 71 73 ENDBRANCH 69 71 ENDBRANCH 66 67 BRANCH 66 76 ATOM 76 CB LIG 1 7.242 -1.350 -1.866 0.00 0.00 +0.012 C ATOM 77 CG2 LIG 1 7.850 -2.637 -1.296 0.00 0.00 +0.009 C ATOM 78 CG1 LIG 1 7.694 -1.176 -3.321 0.00 0.00 +0.009 C ENDBRANCH 66 76 ENDBRANCH 20 66 BRANCH 1 79 ATOM 79 CA LIG 1 -6.971 -0.631 -1.180 0.00 0.00 +0.162 C BRANCH 79 81 ATOM 80 C LIG 1 -8.837 -1.728 -0.013 0.00 0.00 +0.230 C ATOM 81 N LIG 1 -8.401 -0.782 -0.919 0.00 0.00 -0.302 N ATOM 82 H LIG 1 -8.904 0.101 -0.899 0.00 0.00 +0.150 HD ATOM 83 O LIG 1 -8.071 -2.557 0.486 0.00 0.00 -0.274 OA BRANCH 80 84 ATOM 84 CA LIG 1 -10.331 -1.662 0.394 0.00 0.00 +0.137 C ATOM 85 CB LIG 1 -11.243 -0.842 -0.514 0.00 0.00 +0.034 C BRANCH 84 87 ATOM 86 C LIG 1 -10.008 0.032 2.155 0.00 0.00 +0.101 C ATOM 87 N LIG 1 -10.462 -1.316 1.826 0.00 0.00 -0.309 NA ATOM 88 H LIG 1 -9.897 -1.989 2.353 0.00 0.00 +0.122 HD ENDBRANCH 84 87 ENDBRANCH 80 84 ENDBRANCH 79 81 BRANCH 79 89 ATOM 89 CB LIG 1 -6.665 -0.194 -2.630 0.00 0.00 +0.012 C ATOM 90 CG2 LIG 1 -6.801 -1.390 -3.585 0.00 0.00 +0.009 C ATOM 91 CG1 LIG 1 -7.540 0.957 -3.119 0.00 0.00 +0.009 C ENDBRANCH 79 89 ENDBRANCH 1 79 BRANCH 7 92 ATOM 92 C LIG 1 -5.362 4.728 -1.258 0.00 0.00 +0.067 C BRANCH 92 93 ATOM 93 C LIG 1 -6.868 4.612 -1.345 0.00 0.00 -0.045 A ATOM 94 C LIG 1 -7.667 4.582 -0.191 0.00 0.00 +0.012 A ATOM 95 C LIG 1 -9.068 4.488 -0.271 0.00 0.00 -0.018 A ATOM 96 C LIG 1 -9.692 4.435 -1.539 0.00 0.00 -0.018 A ATOM 97 C LIG 1 -11.094 4.347 -1.617 0.00 0.00 +0.008 A ATOM 98 C LIG 1 -11.872 4.320 -0.459 0.00 0.00 +0.001 A ATOM 99 C LIG 1 -11.257 4.372 0.791 0.00 0.00 +0.001 A ATOM 100 C LIG 1 -8.892 4.475 -2.690 0.00 0.00 +0.009 A ATOM 101 C LIG 1 -9.868 4.452 0.886 0.00 0.00 +0.008 A ATOM 102 C LIG 1 -7.498 4.570 -2.593 0.00 0.00 +0.004 A ENDBRANCH 92 93 ENDBRANCH 7 92 TORSDOF 18