REMARK Name = BDB044300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 -5.331 3.085 -2.996 0.00 0.00 -0.309 N ATOM 2 H UNK A 0 -5.464 4.086 -3.125 0.00 0.00 +0.149 HD ATOM 3 C UNK A 0 -5.770 2.672 -1.774 0.00 0.00 +0.234 C ATOM 4 O UNK A 0 -6.335 3.495 -1.051 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 0 -5.669 1.188 -1.372 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N UNK A 0 -5.909 1.121 0.082 0.00 0.00 -0.302 N ATOM 7 H UNK A 0 -6.681 1.709 0.378 0.00 0.00 +0.150 HD ATOM 8 C UNK A 0 -4.956 1.113 1.059 0.00 0.00 +0.234 C ATOM 9 O UNK A 0 -5.258 1.600 2.157 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C UNK A 0 -3.563 0.474 0.825 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N UNK A 0 -2.787 0.832 2.025 0.00 0.00 -0.302 N ATOM 12 H UNK A 0 -3.337 1.252 2.768 0.00 0.00 +0.150 HD ATOM 13 C UNK A 0 -1.417 0.782 2.120 0.00 0.00 +0.234 C ATOM 14 O UNK A 0 -0.704 0.363 1.212 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C UNK A 0 -0.880 1.149 3.525 0.00 0.00 +0.162 C ATOM 16 N UNK A 0 0.568 1.319 3.701 0.00 0.00 -0.288 N ATOM 17 C UNK A 0 1.221 2.186 2.797 0.00 0.00 +0.237 C ATOM 18 O UNK A 0 0.660 3.189 2.355 0.00 0.00 -0.274 OA ATOM 19 C UNK A 0 0.716 1.783 5.072 0.00 0.00 +0.109 C ATOM 20 C UNK A 0 -0.510 2.653 5.356 0.00 0.00 +0.021 C ATOM 21 C UNK A 0 -1.494 2.353 4.233 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 C UNK A 0 2.633 1.723 2.345 0.00 0.00 +0.165 C BRANCH 22 23 ATOM 23 N UNK A 0 3.369 2.859 1.781 0.00 0.00 -0.302 N ATOM 24 H UNK A 0 4.177 3.250 2.265 0.00 0.00 +0.150 HD ATOM 25 C UNK A 0 3.264 3.242 0.463 0.00 0.00 +0.231 C ATOM 26 O UNK A 0 2.452 2.770 -0.331 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C UNK A 0 4.264 4.359 0.068 0.00 0.00 +0.140 C ATOM 28 N UNK A 0 5.407 4.457 1.030 0.00 0.00 -0.306 NA ATOM 29 H UNK A 0 5.818 5.380 0.879 0.00 0.00 +0.123 HD ATOM 30 C UNK A 0 6.391 3.454 0.591 0.00 0.00 +0.081 C ATOM 31 C UNK A 0 6.072 3.118 -0.860 0.00 0.00 +0.017 C ATOM 32 C UNK A 0 4.956 4.073 -1.250 0.00 0.00 +0.029 C ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 33 ATOM 33 C UNK A 0 3.465 1.069 3.464 0.00 0.00 +0.086 C BRANCH 33 34 ATOM 34 C UNK A 0 4.699 0.358 2.992 0.00 0.00 +0.038 A ATOM 35 N UNK A 0 5.697 -0.032 3.855 0.00 0.00 -0.348 N ATOM 36 H UNK A 0 5.726 0.105 4.856 0.00 0.00 +0.166 HD ATOM 37 C UNK A 0 6.614 -0.739 3.129 0.00 0.00 +0.196 A ATOM 38 N UNK A 0 6.294 -0.793 1.852 0.00 0.00 -0.244 NA ATOM 39 C UNK A 0 5.123 -0.082 1.756 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 -3.715 -1.051 0.676 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C UNK A 0 -2.827 -1.774 -0.316 0.00 0.00 -0.045 A ATOM 42 C UNK A 0 -2.497 -3.117 -0.062 0.00 0.00 +0.004 A ATOM 43 C UNK A 0 -1.768 -3.868 -0.981 0.00 0.00 +0.000 A ATOM 44 C UNK A 0 -1.384 -3.301 -2.189 0.00 0.00 +0.000 A ATOM 45 C UNK A 0 -1.724 -1.980 -2.470 0.00 0.00 +0.000 A ATOM 46 C UNK A 0 -2.425 -1.218 -1.537 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 -6.757 0.441 -2.160 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C UNK A 0 -6.754 -1.035 -1.954 0.00 0.00 +0.038 A ATOM 49 N UNK A 0 -7.515 -1.663 -1.001 0.00 0.00 -0.348 N ATOM 50 H UNK A 0 -8.118 -1.220 -0.319 0.00 0.00 +0.166 HD ATOM 51 C UNK A 0 -7.312 -3.005 -1.134 0.00 0.00 +0.196 A ATOM 52 N UNK A 0 -6.473 -3.270 -2.107 0.00 0.00 -0.244 NA ATOM 53 C UNK A 0 -6.105 -2.057 -2.615 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 -4.349 2.438 -3.887 0.00 0.00 +0.099 C BRANCH 54 55 ATOM 55 C UNK A 0 -4.891 2.502 -5.333 0.00 0.00 +0.027 C BRANCH 55 56 ATOM 56 C UNK A 0 -4.158 1.688 -6.423 0.00 0.00 -0.015 C ATOM 57 C UNK A 0 -3.039 2.477 -7.112 0.00 0.00 +0.007 C ATOM 58 C UNK A 0 -3.645 0.333 -5.953 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 54 55 BRANCH 54 59 ATOM 59 C UNK A 0 -2.985 3.129 -3.720 0.00 0.00 +0.183 C BRANCH 59 60 ATOM 60 O UNK A 0 -2.419 2.742 -2.454 0.00 0.00 -0.366 OA BRANCH 60 61 ATOM 61 C UNK A 0 -1.032 3.113 -2.348 0.00 0.00 +0.204 C BRANCH 61 64 ATOM 62 N HIS A 1 0.737 1.307 -2.178 0.00 0.00 -0.302 N ATOM 63 H HIS A 1 1.032 1.667 -1.263 0.00 0.00 +0.150 HD ATOM 64 C UNK A 0 -0.182 1.963 -2.950 0.00 0.00 +0.243 C ATOM 65 O UNK A 0 -0.341 1.638 -4.136 0.00 0.00 -0.273 OA BRANCH 62 66 ATOM 66 CA HIS A 1 1.405 0.111 -2.692 0.00 0.00 +0.162 C BRANCH 66 67 ATOM 67 C HIS A 1 2.009 -0.733 -1.546 0.00 0.00 +0.234 C ATOM 68 N HIS A 1 2.029 -2.093 -1.771 0.00 0.00 -0.302 N ATOM 69 H HIS A 1 1.604 -2.455 -2.617 0.00 0.00 +0.150 HD ATOM 70 O HIS A 1 2.469 -0.255 -0.518 0.00 0.00 -0.274 OA BRANCH 68 71 ATOM 71 CA HIS A 1 2.912 -2.997 -1.015 0.00 0.00 +0.165 C BRANCH 71 72 ATOM 72 C HIS A 1 2.478 -3.202 0.464 0.00 0.00 +0.234 C ATOM 73 N LYS A 2 1.192 -2.832 0.776 0.00 0.00 -0.301 N ATOM 74 H LYS A 2 0.709 -2.233 0.111 0.00 0.00 +0.150 HD ATOM 75 O HIS A 1 3.140 -3.842 1.282 0.00 0.00 -0.274 OA BRANCH 73 76 ATOM 76 CA LYS A 2 0.550 -3.024 2.080 0.00 0.00 +0.182 C BRANCH 76 77 ATOM 77 C LYS A 2 0.183 -4.500 2.281 0.00 0.00 +0.325 C ATOM 78 O LYS A 2 -0.947 -4.894 2.544 0.00 0.00 -0.249 OA BRANCH 77 79 ATOM 79 OXT LYS A 2 1.234 -5.353 2.227 0.00 0.00 -0.479 OA ATOM 80 HXT LYS A 2 2.088 -4.906 1.997 0.00 0.00 +0.295 HD ENDBRANCH 77 79 ENDBRANCH 76 77 BRANCH 76 81 ATOM 81 CB LYS A 2 1.347 -2.433 3.258 0.00 0.00 +0.034 C BRANCH 81 82 ATOM 82 CG LYS A 2 0.605 -2.460 4.605 0.00 0.00 +0.004 C BRANCH 82 83 ATOM 83 CD LYS A 2 0.800 -3.762 5.393 0.00 0.00 +0.015 C BRANCH 83 84 ATOM 84 CE LYS A 2 0.047 -3.809 6.720 0.00 0.00 +0.077 C BRANCH 84 85 ATOM 85 NZ LYS A 2 0.566 -2.840 7.673 0.00 0.00 -0.330 NA ATOM 86 HZ1 LYS A 2 0.268 -1.903 7.413 0.00 0.00 +0.118 HD ATOM 87 HZ2 LYS A 2 0.155 -3.020 8.588 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 4.385 -2.595 -1.186 0.00 0.00 +0.086 C BRANCH 88 89 ATOM 89 CG HIS A 1 5.392 -3.594 -0.737 0.00 0.00 +0.038 A ATOM 90 ND1 HIS A 1 6.291 -3.318 0.265 0.00 0.00 -0.348 N ATOM 91 HD1 HIS A 1 6.357 -2.456 0.803 0.00 0.00 +0.166 HD ATOM 92 CE1 HIS A 1 7.098 -4.409 0.403 0.00 0.00 +0.196 A ATOM 93 NE2 HIS A 1 6.797 -5.346 -0.465 0.00 0.00 -0.244 NA ATOM 94 CD2 HIS A 1 5.736 -4.851 -1.185 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 2.444 0.432 -3.814 0.00 0.00 +0.015 C ATOM 96 CG2 HIS A 1 3.820 0.815 -3.265 0.00 0.00 +0.010 C BRANCH 95 98 ATOM 97 CD1 HIS A 1 1.344 -0.791 -5.770 0.00 0.00 +0.004 C ATOM 98 CG1 HIS A 1 2.568 -0.698 -4.861 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 -0.732 3.541 -0.908 0.00 0.00 +0.044 C BRANCH 99 100 ATOM 100 C UNK A 0 -1.621 4.718 -0.440 0.00 0.00 -0.014 C ATOM 101 C UNK A 0 -0.858 5.654 0.492 0.00 0.00 +0.007 C ATOM 102 C UNK A 0 -2.883 4.231 0.269 0.00 0.00 +0.007 C ENDBRANCH 99 100 ENDBRANCH 61 99 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 54 59 ENDBRANCH 1 54 TORSDOF 39