REMARK Name = BDB044303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 0.204 -0.737 1.127 0.00 0.00 -0.309 N ATOM 2 H UNK A 0 0.067 -1.556 1.702 0.00 0.00 +0.149 HD ATOM 3 C UNK A 0 -0.777 -0.389 0.221 0.00 0.00 +0.234 C ATOM 4 O UNK A 0 -0.798 0.685 -0.380 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 0 -1.851 -1.480 0.015 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N UNK A 0 -3.026 -0.918 -0.644 0.00 0.00 -0.302 N ATOM 7 H UNK A 0 -2.925 -0.715 -1.631 0.00 0.00 +0.150 HD ATOM 8 C UNK A 0 -3.917 -0.154 0.082 0.00 0.00 +0.234 C ATOM 9 O UNK A 0 -3.854 -0.050 1.306 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C UNK A 0 -4.979 0.575 -0.766 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N UNK A 0 -6.037 1.004 0.144 0.00 0.00 -0.302 N ATOM 12 H UNK A 0 -5.792 1.740 0.795 0.00 0.00 +0.150 HD ATOM 13 C UNK A 0 -7.017 0.111 0.532 0.00 0.00 +0.234 C ATOM 14 O UNK A 0 -7.159 -0.989 -0.005 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C UNK A 0 -7.896 0.612 1.702 0.00 0.00 +0.162 C ATOM 16 N UNK A 0 -8.959 -0.353 1.967 0.00 0.00 -0.288 N ATOM 17 C UNK A 0 -10.060 -0.409 1.144 0.00 0.00 +0.237 C ATOM 18 O UNK A 0 -10.187 0.374 0.197 0.00 0.00 -0.274 OA ATOM 19 C UNK A 0 -8.789 -0.998 3.257 0.00 0.00 +0.109 C ATOM 20 C UNK A 0 -7.354 -0.683 3.648 0.00 0.00 +0.021 C ATOM 21 C UNK A 0 -7.118 0.686 3.019 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 C UNK A 0 -11.070 -1.553 1.376 0.00 0.00 +0.165 C BRANCH 22 23 ATOM 23 N UNK A 0 -12.345 -1.156 0.780 0.00 0.00 -0.302 N ATOM 24 H UNK A 0 -12.310 -1.011 -0.225 0.00 0.00 +0.150 HD ATOM 25 C UNK A 0 -13.188 -0.319 1.496 0.00 0.00 +0.231 C ATOM 26 O UNK A 0 -13.018 -0.105 2.693 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C UNK A 0 -14.323 0.290 0.635 0.00 0.00 +0.140 C ATOM 28 N UNK A 0 -15.328 0.997 1.464 0.00 0.00 -0.306 NA ATOM 29 H UNK A 0 -16.204 1.026 0.944 0.00 0.00 +0.123 HD ATOM 30 C UNK A 0 -14.816 2.368 1.572 0.00 0.00 +0.081 C ATOM 31 C UNK A 0 -14.315 2.673 0.175 0.00 0.00 +0.017 C ATOM 32 C UNK A 0 -13.789 1.339 -0.341 0.00 0.00 +0.029 C ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 33 ATOM 33 C UNK A 0 -10.535 -2.874 0.793 0.00 0.00 +0.086 C BRANCH 33 34 ATOM 34 C UNK A 0 -10.371 -2.876 -0.693 0.00 0.00 +0.038 A ATOM 35 N UNK A 0 -9.270 -2.353 -1.331 0.00 0.00 -0.348 N ATOM 36 H UNK A 0 -8.471 -1.893 -0.897 0.00 0.00 +0.166 HD ATOM 37 C UNK A 0 -9.466 -2.509 -2.676 0.00 0.00 +0.196 A ATOM 38 N UNK A 0 -10.609 -3.107 -2.933 0.00 0.00 -0.244 NA ATOM 39 C UNK A 0 -11.172 -3.351 -1.708 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 -4.327 1.762 -1.497 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C UNK A 0 -5.293 2.635 -2.272 0.00 0.00 -0.045 A ATOM 42 C UNK A 0 -6.214 2.085 -3.175 0.00 0.00 +0.004 A ATOM 43 C UNK A 0 -7.087 2.908 -3.889 0.00 0.00 +0.000 A ATOM 44 C UNK A 0 -7.045 4.289 -3.714 0.00 0.00 +0.000 A ATOM 45 C UNK A 0 -6.125 4.850 -2.832 0.00 0.00 +0.000 A ATOM 46 C UNK A 0 -5.253 4.029 -2.118 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 -1.282 -2.699 -0.736 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C UNK A 0 -1.079 -2.512 -2.208 0.00 0.00 +0.038 A ATOM 49 N UNK A 0 -1.327 -3.514 -3.122 0.00 0.00 -0.348 N ATOM 50 H UNK A 0 -1.647 -4.450 -2.920 0.00 0.00 +0.166 HD ATOM 51 C UNK A 0 -1.076 -3.013 -4.367 0.00 0.00 +0.196 A ATOM 52 N UNK A 0 -0.673 -1.765 -4.310 0.00 0.00 -0.244 NA ATOM 53 C UNK A 0 -0.639 -1.451 -2.977 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 1.353 0.120 1.429 0.00 0.00 +0.099 C BRANCH 54 55 ATOM 55 C UNK A 0 1.211 0.741 2.831 0.00 0.00 +0.027 C BRANCH 55 56 ATOM 56 C UNK A 0 0.023 1.710 3.006 0.00 0.00 -0.015 C ATOM 57 C UNK A 0 -0.114 2.093 4.482 0.00 0.00 +0.007 C ATOM 58 C UNK A 0 0.184 2.977 2.164 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 54 55 BRANCH 54 59 ATOM 59 C UNK A 0 2.643 -0.727 1.363 0.00 0.00 +0.183 C BRANCH 59 60 ATOM 60 O UNK A 0 2.860 -1.157 0.013 0.00 0.00 -0.366 OA BRANCH 60 61 ATOM 61 C UNK A 0 3.815 -2.217 -0.086 0.00 0.00 +0.201 C ATOM 62 C UNK A 0 3.078 -3.501 -0.434 0.00 0.00 +0.048 C BRANCH 61 65 ATOM 63 N HIS A 1 5.127 -0.574 -1.337 0.00 0.00 -0.302 N ATOM 64 H HIS A 1 4.641 0.033 -0.681 0.00 0.00 +0.150 HD ATOM 65 C UNK A 0 4.914 -1.920 -1.125 0.00 0.00 +0.242 C ATOM 66 O UNK A 0 5.599 -2.797 -1.642 0.00 0.00 -0.273 OA BRANCH 63 67 ATOM 67 CA HIS A 1 6.402 -0.106 -1.863 0.00 0.00 +0.162 C BRANCH 67 68 ATOM 68 C HIS A 1 7.391 0.048 -0.673 0.00 0.00 +0.234 C ATOM 69 N HIS A 1 8.712 0.208 -1.050 0.00 0.00 -0.302 N ATOM 70 H HIS A 1 8.913 -0.170 -1.970 0.00 0.00 +0.150 HD ATOM 71 O HIS A 1 6.998 0.110 0.488 0.00 0.00 -0.274 OA BRANCH 69 72 ATOM 72 CA HIS A 1 9.857 0.048 -0.126 0.00 0.00 +0.165 C BRANCH 72 73 ATOM 73 C HIS A 1 10.248 -1.444 -0.068 0.00 0.00 +0.234 C ATOM 74 N LYS A 2 11.494 -1.695 0.467 0.00 0.00 -0.301 N ATOM 75 H LYS A 2 12.139 -0.908 0.591 0.00 0.00 +0.150 HD ATOM 76 O HIS A 1 9.528 -2.340 -0.505 0.00 0.00 -0.274 OA BRANCH 74 77 ATOM 77 CA LYS A 2 12.069 -3.036 0.435 0.00 0.00 +0.182 C BRANCH 77 78 ATOM 78 C LYS A 2 12.604 -3.367 -0.962 0.00 0.00 +0.325 C ATOM 79 O LYS A 2 12.749 -2.591 -1.897 0.00 0.00 -0.249 OA BRANCH 78 80 ATOM 80 OXT LYS A 2 12.947 -4.667 -1.099 0.00 0.00 -0.479 OA ATOM 81 HXT LYS A 2 13.224 -4.744 -2.035 0.00 0.00 +0.295 HD ENDBRANCH 78 80 ENDBRANCH 77 78 BRANCH 77 82 ATOM 82 CB LYS A 2 13.119 -3.207 1.542 0.00 0.00 +0.034 C BRANCH 82 83 ATOM 83 CG LYS A 2 14.579 -2.853 1.224 0.00 0.00 +0.004 C BRANCH 83 84 ATOM 84 CD LYS A 2 14.901 -1.450 0.704 0.00 0.00 +0.015 C BRANCH 84 85 ATOM 85 CE LYS A 2 14.465 -0.307 1.621 0.00 0.00 +0.077 C BRANCH 85 86 ATOM 86 NZ LYS A 2 13.311 0.400 1.053 0.00 0.00 -0.330 NA ATOM 87 HZ1 LYS A 2 13.614 0.860 0.188 0.00 0.00 +0.118 HD ATOM 88 HZ2 LYS A 2 13.084 1.179 1.680 0.00 0.00 +0.118 HD ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 77 82 ENDBRANCH 74 77 ENDBRANCH 72 73 BRANCH 72 89 ATOM 89 CB HIS A 1 9.729 0.654 1.286 0.00 0.00 +0.086 C BRANCH 89 90 ATOM 90 CG HIS A 1 9.752 2.150 1.305 0.00 0.00 +0.038 A ATOM 91 ND1 HIS A 1 9.041 2.939 0.435 0.00 0.00 -0.348 N ATOM 92 HD1 HIS A 1 8.432 2.611 -0.303 0.00 0.00 +0.166 HD ATOM 93 CE1 HIS A 1 9.328 4.241 0.728 0.00 0.00 +0.196 A ATOM 94 NE2 HIS A 1 10.140 4.334 1.757 0.00 0.00 -0.244 NA ATOM 95 CD2 HIS A 1 10.396 3.043 2.135 0.00 0.00 +0.133 A ENDBRANCH 89 90 ENDBRANCH 72 89 ENDBRANCH 69 72 ENDBRANCH 67 68 BRANCH 67 96 ATOM 96 CB HIS A 1 6.273 1.218 -2.657 0.00 0.00 +0.015 C ATOM 97 CG2 HIS A 1 5.518 0.972 -3.968 0.00 0.00 +0.010 C BRANCH 96 99 ATOM 98 CD1 HIS A 1 5.776 3.722 -2.472 0.00 0.00 +0.004 C ATOM 99 CG1 HIS A 1 5.614 2.348 -1.835 0.00 0.00 +0.002 C ENDBRANCH 96 99 ENDBRANCH 67 96 ENDBRANCH 63 67 ENDBRANCH 61 65 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 54 59 ENDBRANCH 1 54 TORSDOF 37