REMARK Name = BDB054245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 -0.649 -0.465 1.733 0.00 0.00 -0.310 N ATOM 2 H UNK A 0 -0.594 -1.266 2.348 0.00 0.00 +0.149 HD ATOM 3 C UNK A 0 -1.885 -0.069 1.272 0.00 0.00 +0.234 C ATOM 4 O UNK A 0 -2.020 0.673 0.300 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 0 -3.092 -0.518 2.134 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N UNK A 0 -4.206 0.386 1.785 0.00 0.00 -0.302 N ATOM 7 H UNK A 0 -3.929 1.363 1.793 0.00 0.00 +0.150 HD ATOM 8 C UNK A 0 -5.184 0.098 0.850 0.00 0.00 +0.234 C ATOM 9 O UNK A 0 -5.431 -1.038 0.449 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C UNK A 0 -6.030 1.322 0.404 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N UNK A 0 -6.883 0.875 -0.699 0.00 0.00 -0.302 N ATOM 12 H UNK A 0 -7.375 0.002 -0.552 0.00 0.00 +0.150 HD ATOM 13 C UNK A 0 -6.614 1.176 -2.019 0.00 0.00 +0.234 C ATOM 14 O UNK A 0 -5.757 1.993 -2.352 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C UNK A 0 -7.422 0.354 -3.059 0.00 0.00 +0.162 C ATOM 16 N UNK A 0 -8.510 -0.420 -2.436 0.00 0.00 -0.288 N ATOM 17 C UNK A 0 -9.688 0.207 -2.083 0.00 0.00 +0.237 C ATOM 18 O UNK A 0 -9.872 1.393 -2.370 0.00 0.00 -0.274 OA ATOM 19 C UNK A 0 -8.197 -1.842 -2.425 0.00 0.00 +0.109 C ATOM 20 C UNK A 0 -6.730 -1.930 -2.814 0.00 0.00 +0.021 C ATOM 21 C UNK A 0 -6.531 -0.710 -3.705 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 C UNK A 0 -10.727 -0.585 -1.252 0.00 0.00 +0.165 C BRANCH 22 23 ATOM 23 N UNK A 0 -11.455 0.405 -0.426 0.00 0.00 -0.302 N ATOM 24 H UNK A 0 -10.838 0.985 0.125 0.00 0.00 +0.150 HD ATOM 25 C UNK A 0 -12.646 1.010 -0.780 0.00 0.00 +0.231 C ATOM 26 O UNK A 0 -13.457 0.516 -1.565 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C UNK A 0 -12.957 2.311 0.003 0.00 0.00 +0.140 C ATOM 28 N UNK A 0 -14.230 2.906 -0.457 0.00 0.00 -0.306 NA ATOM 29 H UNK A 0 -14.850 2.153 -0.769 0.00 0.00 +0.123 HD ATOM 30 C UNK A 0 -13.881 3.740 -1.608 0.00 0.00 +0.081 C ATOM 31 C UNK A 0 -12.583 4.400 -1.186 0.00 0.00 +0.017 C ATOM 32 C UNK A 0 -11.933 3.416 -0.218 0.00 0.00 +0.029 C ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 33 ATOM 33 C UNK A 0 -11.550 -1.543 -2.128 0.00 0.00 +0.086 C BRANCH 33 34 ATOM 34 C UNK A 0 -12.361 -2.504 -1.327 0.00 0.00 +0.038 A ATOM 35 N UNK A 0 -13.651 -2.228 -0.939 0.00 0.00 -0.348 N ATOM 36 H UNK A 0 -14.148 -1.362 -1.131 0.00 0.00 +0.166 HD ATOM 37 C UNK A 0 -14.092 -3.295 -0.207 0.00 0.00 +0.196 A ATOM 38 N UNK A 0 -13.175 -4.232 -0.116 0.00 0.00 -0.244 NA ATOM 39 C UNK A 0 -12.095 -3.752 -0.811 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 -6.875 1.802 1.599 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C UNK A 0 -7.651 3.093 1.463 0.00 0.00 -0.045 A ATOM 42 C UNK A 0 -7.570 3.944 0.357 0.00 0.00 +0.004 A ATOM 43 C UNK A 0 -8.288 5.140 0.321 0.00 0.00 +0.000 A ATOM 44 C UNK A 0 -9.094 5.512 1.393 0.00 0.00 +0.000 A ATOM 45 C UNK A 0 -9.187 4.681 2.505 0.00 0.00 +0.000 A ATOM 46 C UNK A 0 -8.470 3.479 2.538 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 -3.404 -2.022 2.051 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C UNK A 0 -2.527 -2.866 2.917 0.00 0.00 +0.038 A ATOM 49 N UNK A 0 -2.651 -2.931 4.284 0.00 0.00 -0.348 N ATOM 50 H UNK A 0 -3.331 -2.454 4.859 0.00 0.00 +0.166 HD ATOM 51 C UNK A 0 -1.674 -3.768 4.744 0.00 0.00 +0.196 A ATOM 52 N UNK A 0 -0.963 -4.258 3.756 0.00 0.00 -0.244 NA ATOM 53 C UNK A 0 -1.502 -3.734 2.612 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 0.596 -0.024 1.095 0.00 0.00 +0.083 C BRANCH 54 55 ATOM 55 C UNK A 0 1.680 0.311 2.146 0.00 0.00 +0.026 C BRANCH 55 56 ATOM 56 C UNK A 0 2.057 -0.682 3.273 0.00 0.00 -0.015 C ATOM 57 C UNK A 0 1.134 -0.563 4.495 0.00 0.00 +0.007 C ATOM 58 C UNK A 0 2.201 -2.139 2.847 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 54 55 BRANCH 54 59 ATOM 59 C UNK A 0 1.018 -0.990 -0.039 0.00 0.00 +0.092 C BRANCH 59 60 ATOM 60 S UNK A 0 2.278 -0.279 -1.171 0.00 0.00 -0.146 S BRANCH 60 61 ATOM 61 C UNK A 0 3.476 -1.688 -1.289 0.00 0.00 +0.135 C BRANCH 61 64 ATOM 62 N HIS A 1 5.682 -2.374 -0.360 0.00 0.00 -0.303 N ATOM 63 H HIS A 1 5.835 -2.869 -1.228 0.00 0.00 +0.149 HD ATOM 64 C UNK A 0 4.641 -1.458 -0.288 0.00 0.00 +0.227 C ATOM 65 O UNK A 0 4.639 -0.594 0.587 0.00 0.00 -0.275 OA BRANCH 62 66 ATOM 66 CA HIS A 1 6.899 -2.153 0.426 0.00 0.00 +0.162 C BRANCH 66 67 ATOM 67 C HIS A 1 7.868 -1.441 -0.538 0.00 0.00 +0.234 C ATOM 68 N HIS A 1 8.360 -0.236 -0.101 0.00 0.00 -0.302 N ATOM 69 H HIS A 1 7.910 0.253 0.672 0.00 0.00 +0.150 HD ATOM 70 O HIS A 1 8.176 -1.921 -1.632 0.00 0.00 -0.274 OA BRANCH 68 71 ATOM 71 CA HIS A 1 9.337 0.527 -0.873 0.00 0.00 +0.165 C BRANCH 71 72 ATOM 72 C HIS A 1 10.001 1.542 0.072 0.00 0.00 +0.234 C ATOM 73 N LYS A 2 11.234 2.054 -0.206 0.00 0.00 -0.301 N ATOM 74 H LYS A 2 11.459 2.820 0.420 0.00 0.00 +0.150 HD ATOM 75 O HIS A 1 9.447 1.920 1.108 0.00 0.00 -0.274 OA BRANCH 73 76 ATOM 76 CA LYS A 2 12.045 1.950 -1.425 0.00 0.00 +0.182 C BRANCH 76 77 ATOM 77 C LYS A 2 11.742 3.170 -2.317 0.00 0.00 +0.325 C ATOM 78 O LYS A 2 10.918 4.036 -2.040 0.00 0.00 -0.249 OA BRANCH 77 79 ATOM 79 OXT LYS A 2 12.396 3.198 -3.497 0.00 0.00 -0.479 OA ATOM 80 HXT LYS A 2 13.000 2.450 -3.675 0.00 0.00 +0.295 HD ENDBRANCH 77 79 ENDBRANCH 76 77 BRANCH 76 81 ATOM 81 CB LYS A 2 13.534 1.898 -1.054 0.00 0.00 +0.034 C BRANCH 81 82 ATOM 82 CG LYS A 2 13.887 0.638 -0.258 0.00 0.00 +0.004 C BRANCH 82 83 ATOM 83 CD LYS A 2 15.397 0.404 -0.136 0.00 0.00 +0.015 C BRANCH 83 84 ATOM 84 CE LYS A 2 16.111 1.458 0.708 0.00 0.00 +0.077 C BRANCH 84 85 ATOM 85 NZ LYS A 2 17.535 1.159 0.758 0.00 0.00 -0.330 NA ATOM 86 HZ1 LYS A 2 18.014 1.850 1.333 0.00 0.00 +0.118 HD ATOM 87 HZ2 LYS A 2 17.686 0.259 1.218 0.00 0.00 +0.118 HD ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 76 81 ENDBRANCH 73 76 ENDBRANCH 71 72 BRANCH 71 88 ATOM 88 CB HIS A 1 8.739 1.183 -2.129 0.00 0.00 +0.086 C BRANCH 88 89 ATOM 89 CG HIS A 1 7.783 2.298 -1.865 0.00 0.00 +0.038 A ATOM 90 ND1 HIS A 1 8.159 3.622 -1.830 0.00 0.00 -0.348 N ATOM 91 HD1 HIS A 1 9.095 3.996 -1.940 0.00 0.00 +0.166 HD ATOM 92 CE1 HIS A 1 7.035 4.364 -1.605 0.00 0.00 +0.196 A ATOM 93 NE2 HIS A 1 5.971 3.602 -1.503 0.00 0.00 -0.244 NA ATOM 94 CD2 HIS A 1 6.425 2.315 -1.643 0.00 0.00 +0.133 A ENDBRANCH 88 89 ENDBRANCH 71 88 ENDBRANCH 68 71 ENDBRANCH 66 67 BRANCH 66 95 ATOM 95 CB HIS A 1 7.518 -3.490 0.909 0.00 0.00 +0.015 C ATOM 96 CG2 HIS A 1 6.494 -4.296 1.725 0.00 0.00 +0.010 C BRANCH 95 98 ATOM 97 CD1 HIS A 1 9.550 -4.500 2.114 0.00 0.00 +0.004 C ATOM 98 CG1 HIS A 1 8.798 -3.231 1.736 0.00 0.00 +0.002 C ENDBRANCH 95 98 ENDBRANCH 66 95 ENDBRANCH 62 66 ENDBRANCH 61 64 BRANCH 61 99 ATOM 99 C UNK A 0 3.942 -1.916 -2.754 0.00 0.00 +0.005 C ATOM 100 C UNK A 0 4.782 -0.773 -3.330 0.00 0.00 +0.009 C ATOM 101 C UNK A 0 2.772 -2.229 -3.700 0.00 0.00 +0.009 C ENDBRANCH 61 99 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 54 59 ENDBRANCH 1 54 TORSDOF 38