REMARK Name = BDB043971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 -0.753 -0.925 -1.139 0.00 0.00 -0.302 N ATOM 2 H UNK A 0 -1.326 -1.696 -0.808 0.00 0.00 +0.150 HD ATOM 3 C UNK A 0 -1.365 0.311 -1.116 0.00 0.00 +0.234 C ATOM 4 O UNK A 0 -0.760 1.381 -1.147 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 0 -2.907 0.262 -1.102 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N UNK A 0 -3.377 1.614 -0.794 0.00 0.00 -0.302 N ATOM 7 H UNK A 0 -2.708 2.358 -0.992 0.00 0.00 +0.150 HD ATOM 8 C UNK A 0 -4.693 1.928 -0.541 0.00 0.00 +0.234 C ATOM 9 O UNK A 0 -5.564 1.062 -0.435 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C UNK A 0 -4.965 3.439 -0.397 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N UNK A 0 -6.341 3.744 -0.770 0.00 0.00 -0.302 N ATOM 12 H UNK A 0 -7.080 3.381 -0.155 0.00 0.00 +0.150 HD ATOM 13 C UNK A 0 -6.675 3.762 -2.114 0.00 0.00 +0.234 C ATOM 14 O UNK A 0 -5.828 3.614 -2.999 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C UNK A 0 -8.188 3.924 -2.399 0.00 0.00 +0.162 C ATOM 16 N UNK A 0 -8.886 2.633 -2.271 0.00 0.00 -0.288 N ATOM 17 C UNK A 0 -9.183 2.113 -1.028 0.00 0.00 +0.237 C ATOM 18 O UNK A 0 -8.731 2.651 -0.012 0.00 0.00 -0.274 OA ATOM 19 C UNK A 0 -9.283 2.144 -3.577 0.00 0.00 +0.109 C ATOM 20 C UNK A 0 -9.527 3.412 -4.367 0.00 0.00 +0.021 C ATOM 21 C UNK A 0 -8.436 4.352 -3.861 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 C UNK A 0 -10.095 0.859 -0.954 0.00 0.00 +0.165 C BRANCH 22 23 ATOM 23 N UNK A 0 -9.874 0.080 0.278 0.00 0.00 -0.302 N ATOM 24 H UNK A 0 -9.182 -0.654 0.217 0.00 0.00 +0.150 HD ATOM 25 C UNK A 0 -10.319 0.449 1.528 0.00 0.00 +0.231 C ATOM 26 O UNK A 0 -10.972 1.478 1.728 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C UNK A 0 -10.046 -0.561 2.668 0.00 0.00 +0.140 C ATOM 28 N UNK A 0 -9.566 0.147 3.864 0.00 0.00 -0.306 NA ATOM 29 H UNK A 0 -10.281 0.754 4.265 0.00 0.00 +0.123 HD ATOM 30 C UNK A 0 -9.081 -0.865 4.784 0.00 0.00 +0.081 C ATOM 31 C UNK A 0 -8.540 -1.972 3.891 0.00 0.00 +0.017 C ATOM 32 C UNK A 0 -8.923 -1.566 2.475 0.00 0.00 +0.029 C ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 33 ATOM 33 C UNK A 0 -11.598 1.108 -1.251 0.00 0.00 +0.086 C BRANCH 33 34 ATOM 34 C UNK A 0 -12.076 2.514 -1.139 0.00 0.00 +0.038 A ATOM 35 N UNK A 0 -11.947 3.259 0.009 0.00 0.00 -0.348 N ATOM 36 H UNK A 0 -11.502 2.940 0.868 0.00 0.00 +0.166 HD ATOM 37 C UNK A 0 -12.434 4.506 -0.246 0.00 0.00 +0.196 A ATOM 38 N UNK A 0 -12.918 4.591 -1.464 0.00 0.00 -0.244 NA ATOM 39 C UNK A 0 -12.722 3.354 -2.020 0.00 0.00 +0.133 A ENDBRANCH 33 34 ENDBRANCH 22 33 ENDBRANCH 17 22 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 40 ATOM 40 C UNK A 0 -4.567 3.967 0.990 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C UNK A 0 -5.290 3.341 2.160 0.00 0.00 -0.045 A ATOM 42 C UNK A 0 -6.521 3.851 2.590 0.00 0.00 +0.004 A ATOM 43 C UNK A 0 -7.187 3.276 3.671 0.00 0.00 +0.000 A ATOM 44 C UNK A 0 -6.618 2.196 4.342 0.00 0.00 +0.000 A ATOM 45 C UNK A 0 -5.396 1.680 3.928 0.00 0.00 +0.000 A ATOM 46 C UNK A 0 -4.735 2.247 2.837 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 10 40 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 47 ATOM 47 C UNK A 0 -3.433 -0.237 -2.465 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C UNK A 0 -4.356 -1.405 -2.327 0.00 0.00 +0.038 A ATOM 49 N UNK A 0 -5.533 -1.334 -1.620 0.00 0.00 -0.348 N ATOM 50 H UNK A 0 -5.872 -0.517 -1.111 0.00 0.00 +0.166 HD ATOM 51 C UNK A 0 -6.133 -2.558 -1.692 0.00 0.00 +0.196 A ATOM 52 N UNK A 0 -5.421 -3.404 -2.404 0.00 0.00 -0.244 NA ATOM 53 C UNK A 0 -4.319 -2.695 -2.812 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 5 47 ENDBRANCH 3 5 BRANCH 1 54 ATOM 54 C UNK A 0 0.690 -1.117 -0.928 0.00 0.00 +0.160 C BRANCH 54 55 ATOM 55 P UNK A 0 1.041 -0.942 0.848 0.00 0.00 +0.222 P ATOM 56 O UNK A 0 0.779 0.398 1.465 0.00 0.00 -0.289 OA BRANCH 55 57 ATOM 57 O UNK A 0 0.025 -2.012 1.526 0.00 0.00 -0.342 OA ATOM 58 H UNK A 0 -0.102 -1.827 2.480 0.00 0.00 +0.218 HD ENDBRANCH 55 57 BRANCH 55 59 ATOM 59 C UNK A 0 2.667 -1.598 1.223 0.00 0.00 +0.112 C BRANCH 59 60 ATOM 60 C UNK A 0 3.095 -2.893 0.517 0.00 0.00 +0.087 C BRANCH 60 63 ATOM 61 N HIS A 1 5.104 -3.333 1.876 0.00 0.00 -0.303 N ATOM 62 H HIS A 1 4.558 -2.977 2.651 0.00 0.00 +0.149 HD ATOM 63 C UNK A 0 4.609 -3.070 0.624 0.00 0.00 +0.217 C ATOM 64 O UNK A 0 5.317 -2.956 -0.371 0.00 0.00 -0.275 OA BRANCH 61 65 ATOM 65 CA HIS A 1 6.538 -3.468 2.159 0.00 0.00 +0.162 C BRANCH 65 66 ATOM 66 C HIS A 1 7.273 -2.108 1.986 0.00 0.00 +0.234 C ATOM 67 N HIS A 1 8.590 -2.166 1.590 0.00 0.00 -0.302 N ATOM 68 H HIS A 1 8.792 -2.845 0.863 0.00 0.00 +0.150 HD ATOM 69 O HIS A 1 6.735 -1.047 2.319 0.00 0.00 -0.274 OA BRANCH 67 70 ATOM 70 CA HIS A 1 9.396 -0.947 1.514 0.00 0.00 +0.165 C BRANCH 70 71 ATOM 71 C HIS A 1 9.299 -0.372 0.091 0.00 0.00 +0.234 C ATOM 72 N LYS A 2 9.622 0.970 -0.011 0.00 0.00 -0.301 N ATOM 73 H LYS A 2 10.098 1.393 0.776 0.00 0.00 +0.150 HD ATOM 74 O HIS A 1 9.047 -1.075 -0.887 0.00 0.00 -0.274 OA BRANCH 72 75 ATOM 75 CA LYS A 2 9.893 1.555 -1.327 0.00 0.00 +0.182 C BRANCH 75 76 ATOM 76 C LYS A 2 11.332 1.216 -1.732 0.00 0.00 +0.325 C ATOM 77 O LYS A 2 12.210 0.803 -0.986 0.00 0.00 -0.249 OA BRANCH 76 78 ATOM 78 OXT LYS A 2 11.577 1.430 -3.038 0.00 0.00 -0.479 OA ATOM 79 HXT LYS A 2 12.517 1.174 -3.172 0.00 0.00 +0.295 HD ENDBRANCH 76 78 ENDBRANCH 75 76 BRANCH 75 80 ATOM 80 CB LYS A 2 9.648 3.069 -1.351 0.00 0.00 +0.034 C BRANCH 80 81 ATOM 81 CG LYS A 2 10.521 3.873 -0.376 0.00 0.00 +0.004 C BRANCH 81 82 ATOM 82 CD LYS A 2 10.310 5.392 -0.481 0.00 0.00 +0.015 C BRANCH 82 83 ATOM 83 CE LYS A 2 10.755 6.017 -1.808 0.00 0.00 +0.077 C BRANCH 83 84 ATOM 84 NZ LYS A 2 12.177 5.799 -2.048 0.00 0.00 -0.330 NA ATOM 85 HZ1 LYS A 2 12.714 6.245 -1.303 0.00 0.00 +0.118 HD ATOM 86 HZ2 LYS A 2 12.445 6.277 -2.908 0.00 0.00 +0.118 HD ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 75 80 ENDBRANCH 72 75 ENDBRANCH 70 71 BRANCH 70 87 ATOM 87 CB HIS A 1 10.885 -1.234 1.789 0.00 0.00 +0.086 C BRANCH 87 88 ATOM 88 CG HIS A 1 11.126 -1.898 3.105 0.00 0.00 +0.038 A ATOM 89 ND1 HIS A 1 11.794 -3.094 3.227 0.00 0.00 -0.348 N ATOM 90 HD1 HIS A 1 12.178 -3.651 2.473 0.00 0.00 +0.166 HD ATOM 91 CE1 HIS A 1 11.839 -3.411 4.555 0.00 0.00 +0.196 A ATOM 92 NE2 HIS A 1 11.241 -2.501 5.284 0.00 0.00 -0.244 NA ATOM 93 CD2 HIS A 1 10.799 -1.552 4.398 0.00 0.00 +0.133 A ENDBRANCH 87 88 ENDBRANCH 70 87 ENDBRANCH 67 70 ENDBRANCH 65 66 BRANCH 65 94 ATOM 94 CB HIS A 1 7.228 -4.778 1.681 0.00 0.00 +0.015 C ATOM 95 CG2 HIS A 1 6.584 -5.994 2.371 0.00 0.00 +0.010 C BRANCH 94 97 ATOM 96 CD1 HIS A 1 8.272 -6.067 -0.270 0.00 0.00 +0.004 C ATOM 97 CG1 HIS A 1 7.280 -4.989 0.156 0.00 0.00 +0.002 C ENDBRANCH 94 97 ENDBRANCH 65 94 ENDBRANCH 61 65 ENDBRANCH 60 63 BRANCH 60 98 ATOM 98 C UNK A 0 2.272 -4.158 0.881 0.00 0.00 -0.005 C ATOM 99 C UNK A 0 2.205 -4.503 2.370 0.00 0.00 +0.008 C ATOM 100 C UNK A 0 2.750 -5.380 0.088 0.00 0.00 +0.008 C ENDBRANCH 60 98 ENDBRANCH 59 60 ENDBRANCH 55 59 ENDBRANCH 54 55 BRANCH 54 101 ATOM 101 C UNK A 0 1.635 -0.315 -1.835 0.00 0.00 +0.035 C BRANCH 101 102 ATOM 102 C UNK A 0 1.813 -0.909 -3.247 0.00 0.00 -0.015 C ATOM 103 C UNK A 0 0.543 -0.841 -4.092 0.00 0.00 +0.007 C ATOM 104 C UNK A 0 2.952 -0.179 -3.965 0.00 0.00 +0.007 C ENDBRANCH 101 102 ENDBRANCH 54 101 ENDBRANCH 1 54 TORSDOF 39