REMARK Name = BDB044369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -1.533 -1.927 -1.268 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N UNK A 0 0.811 -1.980 -2.032 0.00 0.00 -0.308 N ATOM 3 H UNK A 0 0.379 -2.366 -2.865 0.00 0.00 +0.149 HD ATOM 4 C UNK A 0 -0.036 -1.661 -1.002 0.00 0.00 +0.234 C ATOM 5 O UNK A 0 0.325 -1.202 0.078 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C UNK A 0 2.280 -2.099 -1.997 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C UNK A 0 2.764 -3.489 -1.487 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C UNK A 0 3.035 -3.852 -0.012 0.00 0.00 -0.015 C ATOM 9 C UNK A 0 1.864 -3.636 0.935 0.00 0.00 +0.007 C ATOM 10 C UNK A 0 4.319 -3.264 0.569 0.00 0.00 +0.007 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C UNK A 0 3.148 -0.824 -1.726 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 O UNK A 0 4.520 -1.243 -1.662 0.00 0.00 -0.389 OA ATOM 13 H UNK A 0 5.117 -0.472 -1.757 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C UNK A 0 2.759 0.022 -0.517 0.00 0.00 +0.129 C BRANCH 14 17 ATOM 15 N HIS A 1 4.784 0.957 0.405 0.00 0.00 -0.304 N ATOM 16 H HIS A 1 5.052 -0.022 0.434 0.00 0.00 +0.149 HD ATOM 17 C UNK A 0 3.665 1.219 -0.354 0.00 0.00 +0.216 C ATOM 18 O UNK A 0 3.431 2.306 -0.871 0.00 0.00 -0.276 OA BRANCH 15 19 ATOM 19 CA HIS A 1 5.895 1.900 0.423 0.00 0.00 +0.162 C BRANCH 19 20 ATOM 20 C HIS A 1 6.807 1.554 -0.782 0.00 0.00 +0.234 C ATOM 21 N HIS A 1 7.795 2.476 -1.058 0.00 0.00 -0.302 N ATOM 22 H HIS A 1 7.997 3.152 -0.327 0.00 0.00 +0.150 HD ATOM 23 O HIS A 1 6.657 0.526 -1.442 0.00 0.00 -0.274 OA BRANCH 21 24 ATOM 24 CA HIS A 1 8.965 2.092 -1.852 0.00 0.00 +0.165 C BRANCH 24 25 ATOM 25 C HIS A 1 10.047 1.565 -0.881 0.00 0.00 +0.234 C ATOM 26 N LYS A 2 11.153 1.000 -1.479 0.00 0.00 -0.301 N ATOM 27 H LYS A 2 11.193 0.869 -2.486 0.00 0.00 +0.150 HD ATOM 28 O HIS A 1 9.934 1.650 0.343 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 CA LYS A 2 12.237 0.403 -0.691 0.00 0.00 +0.182 C BRANCH 29 30 ATOM 30 C LYS A 2 13.530 0.629 -1.475 0.00 0.00 +0.325 C ATOM 31 O LYS A 2 13.632 0.668 -2.693 0.00 0.00 -0.249 OA BRANCH 30 32 ATOM 32 OXT LYS A 2 14.606 0.789 -0.677 0.00 0.00 -0.479 OA ATOM 33 HXT LYS A 2 15.356 0.921 -1.297 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 CB LYS A 2 11.955 -1.091 -0.464 0.00 0.00 +0.034 C BRANCH 34 35 ATOM 35 CG LYS A 2 12.922 -1.827 0.471 0.00 0.00 +0.004 C BRANCH 35 36 ATOM 36 CD LYS A 2 12.556 -1.785 1.961 0.00 0.00 +0.015 C BRANCH 36 37 ATOM 37 CE LYS A 2 12.645 -0.429 2.657 0.00 0.00 +0.077 C BRANCH 37 38 ATOM 38 NZ LYS A 2 13.985 0.140 2.586 0.00 0.00 -0.330 NA ATOM 39 HZ1 LYS A 2 13.981 1.032 3.084 0.00 0.00 +0.118 HD ATOM 40 HZ2 LYS A 2 14.223 0.378 1.622 0.00 0.00 +0.118 HD ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 26 29 ENDBRANCH 24 25 BRANCH 24 41 ATOM 41 CB HIS A 1 9.475 3.256 -2.718 0.00 0.00 +0.086 C BRANCH 41 42 ATOM 42 CG HIS A 1 9.649 4.541 -1.980 0.00 0.00 +0.038 A ATOM 43 ND1 HIS A 1 8.866 5.646 -2.216 0.00 0.00 -0.348 N ATOM 44 HD1 HIS A 1 8.123 5.720 -2.889 0.00 0.00 +0.166 HD ATOM 45 CE1 HIS A 1 9.291 6.639 -1.383 0.00 0.00 +0.196 A ATOM 46 NE2 HIS A 1 10.283 6.234 -0.625 0.00 0.00 -0.244 NA ATOM 47 CD2 HIS A 1 10.524 4.939 -0.993 0.00 0.00 +0.133 A ENDBRANCH 41 42 ENDBRANCH 24 41 ENDBRANCH 21 24 ENDBRANCH 19 20 BRANCH 19 48 ATOM 48 CB HIS A 1 6.667 1.889 1.772 0.00 0.00 +0.015 C ATOM 49 CG2 HIS A 1 5.841 2.567 2.869 0.00 0.00 +0.010 C BRANCH 48 51 ATOM 50 CD1 HIS A 1 6.270 -0.382 3.009 0.00 0.00 +0.004 C ATOM 51 CG1 HIS A 1 7.210 0.504 2.200 0.00 0.00 +0.002 C ENDBRANCH 48 51 ENDBRANCH 19 48 ENDBRANCH 15 19 ENDBRANCH 14 17 ENDBRANCH 11 14 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 52 ATOM 52 N UNK A 0 -2.212 -1.654 0.002 0.00 0.00 -0.302 N ATOM 53 H UNK A 0 -1.734 -0.998 0.615 0.00 0.00 +0.150 HD ATOM 54 C UNK A 0 -3.329 -2.309 0.444 0.00 0.00 +0.234 C ATOM 55 O UNK A 0 -3.848 -3.225 -0.195 0.00 0.00 -0.274 OA BRANCH 54 56 ATOM 56 C UNK A 0 -3.872 -1.812 1.801 0.00 0.00 +0.163 C BRANCH 56 57 ATOM 57 N UNK A 0 -5.303 -2.092 1.861 0.00 0.00 -0.302 N ATOM 58 H UNK A 0 -5.670 -2.614 2.648 0.00 0.00 +0.150 HD ATOM 59 C UNK A 0 -6.161 -1.458 0.986 0.00 0.00 +0.234 C ATOM 60 O UNK A 0 -5.750 -0.665 0.140 0.00 0.00 -0.274 OA BRANCH 59 61 ATOM 61 C UNK A 0 -7.647 -1.851 1.142 0.00 0.00 +0.162 C ATOM 62 N UNK A 0 -8.432 -1.242 0.065 0.00 0.00 -0.288 N ATOM 63 C UNK A 0 -8.799 0.084 0.102 0.00 0.00 +0.237 C ATOM 64 O UNK A 0 -8.558 0.805 1.079 0.00 0.00 -0.274 OA ATOM 65 C UNK A 0 -8.834 -2.231 -0.929 0.00 0.00 +0.109 C ATOM 66 C UNK A 0 -8.027 -3.474 -0.579 0.00 0.00 +0.021 C ATOM 67 C UNK A 0 -7.863 -3.354 0.936 0.00 0.00 +0.033 C BRANCH 63 68 ATOM 68 C UNK A 0 -9.438 0.674 -1.174 0.00 0.00 +0.165 C BRANCH 68 69 ATOM 69 N UNK A 0 -10.165 1.891 -0.777 0.00 0.00 -0.302 N ATOM 70 H UNK A 0 -9.607 2.554 -0.251 0.00 0.00 +0.150 HD ATOM 71 C UNK A 0 -11.488 1.796 -0.388 0.00 0.00 +0.234 C ATOM 72 O UNK A 0 -12.143 0.765 -0.505 0.00 0.00 -0.274 OA BRANCH 71 73 ATOM 73 C UNK A 0 -12.060 3.107 0.198 0.00 0.00 +0.162 C ATOM 74 N UNK A 0 -13.517 3.103 0.326 0.00 0.00 -0.290 N ATOM 75 C UNK A 0 -14.439 3.339 -0.666 0.00 0.00 +0.213 C ATOM 76 O UNK A 0 -15.637 3.480 -0.424 0.00 0.00 -0.276 OA ATOM 77 C UNK A 0 -13.909 3.477 -2.072 0.00 0.00 +0.109 C ATOM 78 C UNK A 0 -13.931 2.981 1.711 0.00 0.00 +0.108 C ATOM 79 C UNK A 0 -12.659 2.649 2.471 0.00 0.00 +0.021 C ATOM 80 C UNK A 0 -11.567 3.315 1.633 0.00 0.00 +0.033 C ENDBRANCH 71 73 ENDBRANCH 68 69 BRANCH 68 81 ATOM 81 C UNK A 0 -8.319 1.006 -2.178 0.00 0.00 +0.086 C BRANCH 81 82 ATOM 82 C UNK A 0 -8.839 1.207 -3.559 0.00 0.00 +0.038 A ATOM 83 N UNK A 0 -9.385 2.385 -4.009 0.00 0.00 -0.348 N ATOM 84 H UNK A 0 -9.495 3.235 -3.476 0.00 0.00 +0.166 HD ATOM 85 C UNK A 0 -9.729 2.212 -5.318 0.00 0.00 +0.196 A ATOM 86 N UNK A 0 -9.461 0.992 -5.721 0.00 0.00 -0.244 NA ATOM 87 C UNK A 0 -8.893 0.360 -4.647 0.00 0.00 +0.133 A ENDBRANCH 81 82 ENDBRANCH 68 81 ENDBRANCH 63 68 ENDBRANCH 59 61 ENDBRANCH 56 57 BRANCH 56 88 ATOM 88 C UNK A 0 -3.076 -2.513 2.912 0.00 0.00 +0.067 C BRANCH 88 89 ATOM 89 C UNK A 0 -3.500 -2.128 4.310 0.00 0.00 -0.045 A ATOM 90 C UNK A 0 -3.397 -0.800 4.752 0.00 0.00 +0.004 A ATOM 91 C UNK A 0 -3.787 -0.452 6.046 0.00 0.00 +0.000 A ATOM 92 C UNK A 0 -4.289 -1.427 6.908 0.00 0.00 +0.000 A ATOM 93 C UNK A 0 -4.402 -2.748 6.480 0.00 0.00 +0.000 A ATOM 94 C UNK A 0 -4.003 -3.099 5.189 0.00 0.00 +0.004 A ENDBRANCH 88 89 ENDBRANCH 56 88 ENDBRANCH 54 56 ENDBRANCH 1 52 BRANCH 1 95 ATOM 95 C UNK A 0 -2.082 -1.042 -2.402 0.00 0.00 +0.086 C BRANCH 95 96 ATOM 96 C UNK A 0 -3.072 -1.730 -3.284 0.00 0.00 +0.038 A ATOM 97 N UNK A 0 -4.130 -2.474 -2.816 0.00 0.00 -0.348 N ATOM 98 H UNK A 0 -4.349 -2.674 -1.843 0.00 0.00 +0.166 HD ATOM 99 C UNK A 0 -4.806 -2.958 -3.896 0.00 0.00 +0.196 A ATOM 100 N UNK A 0 -4.276 -2.547 -5.024 0.00 0.00 -0.244 NA ATOM 101 C UNK A 0 -3.204 -1.779 -4.655 0.00 0.00 +0.133 A ENDBRANCH 95 96 ENDBRANCH 1 95 TORSDOF 37