REMARK Name = BDB054244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 1.078 -0.628 1.259 0.00 0.00 -0.310 N ATOM 2 H UNK A 0 1.163 -1.582 1.592 0.00 0.00 +0.149 HD ATOM 3 C UNK A 0 2.240 0.003 0.861 0.00 0.00 +0.234 C ATOM 4 O UNK A 0 2.252 1.029 0.181 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 0 3.556 -0.655 1.319 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N UNK A 0 4.597 -0.063 0.482 0.00 0.00 -0.302 N ATOM 7 H UNK A 0 4.323 0.769 -0.036 0.00 0.00 +0.150 HD ATOM 8 C UNK A 0 5.770 -0.721 0.200 0.00 0.00 +0.234 C ATOM 9 O UNK A 0 6.122 -1.728 0.818 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C UNK A 0 6.598 -0.093 -0.946 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N UNK A 0 7.895 -0.764 -1.043 0.00 0.00 -0.302 N ATOM 12 H UNK A 0 8.005 -1.631 -0.523 0.00 0.00 +0.150 HD ATOM 13 C UNK A 0 8.956 -0.203 -1.717 0.00 0.00 +0.234 C ATOM 14 O UNK A 0 8.844 0.889 -2.285 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C UNK A 0 10.285 -0.992 -1.661 0.00 0.00 +0.162 C ATOM 16 N UNK A 0 11.308 -0.371 -2.518 0.00 0.00 -0.288 N ATOM 17 C UNK A 0 12.097 0.724 -2.238 0.00 0.00 +0.237 C ATOM 18 O UNK A 0 13.021 1.060 -2.990 0.00 0.00 -0.274 OA ATOM 19 C UNK A 0 11.596 -1.190 -3.680 0.00 0.00 +0.109 C ATOM 20 C UNK A 0 10.483 -2.222 -3.713 0.00 0.00 +0.021 C ATOM 21 C UNK A 0 10.141 -2.407 -2.237 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 C UNK A 0 11.810 1.544 -0.965 0.00 0.00 +0.165 C BRANCH 22 23 ATOM 23 N UNK A 0 13.124 1.776 -0.348 0.00 0.00 -0.302 N ATOM 24 H UNK A 0 13.794 2.233 -0.960 0.00 0.00 +0.150 HD ATOM 25 C UNK A 0 13.653 0.858 0.538 0.00 0.00 +0.231 C ATOM 26 O UNK A 0 12.995 -0.059 1.028 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C UNK A 0 15.136 1.124 0.882 0.00 0.00 +0.140 C ATOM 28 N UNK A 0 15.724 -0.039 1.596 0.00 0.00 -0.306 NA ATOM 29 H UNK A 0 14.937 -0.620 1.921 0.00 0.00 +0.123 HD ATOM 30 C UNK A 0 16.434 0.499 2.756 0.00 0.00 +0.081 C ATOM 31 C UNK A 0 15.656 1.738 3.141 0.00 0.00 +0.017 C ATOM 32 C UNK A 0 15.281 2.337 1.799 0.00 0.00 +0.029 C ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 33 ATOM 33 C UNK A 0 11.156 2.877 -1.368 0.00 0.00 +0.086 C BRANCH 33 34 ATOM 34 C UNK A 0 10.419 3.535 -0.246 0.00 0.00 +0.038 A ATOM 35 N UNK A 0 9.331 4.353 -0.450 0.00 0.00 -0.348 N ATOM 36 H UNK A 0 8.922 4.596 -1.345 0.00 0.00 +0.166 HD ATOM 37 C UNK A 0 8.895 4.779 0.772 0.00 0.00 +0.196 A ATOM 38 N UNK A 0 9.636 4.287 1.743 0.00 0.00 -0.244 NA ATOM 39 C UNK A 0 10.590 3.522 1.124 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 5.820 -0.074 -2.281 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C UNK A 0 5.365 -1.431 -2.784 0.00 0.00 -0.045 A ATOM 42 C UNK A 0 4.080 -1.911 -2.494 0.00 0.00 +0.004 A ATOM 43 C UNK A 0 3.675 -3.174 -2.938 0.00 0.00 +0.000 A ATOM 44 C UNK A 0 4.548 -3.968 -3.678 0.00 0.00 +0.000 A ATOM 45 C UNK A 0 5.824 -3.498 -3.986 0.00 0.00 +0.000 A ATOM 46 C UNK A 0 6.226 -2.235 -3.542 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 3.807 -0.414 2.812 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C UNK A 0 3.296 -1.542 3.641 0.00 0.00 +0.038 A ATOM 49 N UNK A 0 4.037 -2.674 3.890 0.00 0.00 -0.348 N ATOM 50 H UNK A 0 4.989 -2.846 3.591 0.00 0.00 +0.166 HD ATOM 51 C UNK A 0 3.270 -3.488 4.675 0.00 0.00 +0.196 A ATOM 52 N UNK A 0 2.088 -2.965 4.916 0.00 0.00 -0.244 NA ATOM 53 C UNK A 0 2.108 -1.736 4.312 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 -0.224 -0.207 0.734 0.00 0.00 +0.084 C BRANCH 54 55 ATOM 55 C UNK A 0 -0.431 -0.718 -0.714 0.00 0.00 +0.026 C BRANCH 55 56 ATOM 56 C UNK A 0 -0.019 -2.175 -1.027 0.00 0.00 -0.015 C ATOM 57 C UNK A 0 -0.776 -3.230 -0.230 0.00 0.00 +0.007 C ATOM 58 C UNK A 0 -0.212 -2.434 -2.525 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 54 55 BRANCH 54 59 ATOM 59 C UNK A 0 -1.373 -0.591 1.687 0.00 0.00 +0.113 C BRANCH 59 60 ATOM 60 S UNK A 0 -2.555 0.812 1.859 0.00 0.00 -0.029 S ATOM 61 O UNK A 0 -2.976 1.221 0.297 0.00 0.00 -0.161 OA BRANCH 60 62 ATOM 62 C UNK A 0 -3.975 -0.119 2.611 0.00 0.00 +0.154 C BRANCH 62 65 ATOM 63 N HIS A 1 -5.706 0.212 0.893 0.00 0.00 -0.303 N ATOM 64 H HIS A 1 -5.165 -0.450 0.349 0.00 0.00 +0.149 HD ATOM 65 C UNK A 0 -5.257 0.601 2.138 0.00 0.00 +0.228 C ATOM 66 O UNK A 0 -5.838 1.455 2.805 0.00 0.00 -0.275 OA BRANCH 63 67 ATOM 67 CA HIS A 1 -6.845 0.864 0.247 0.00 0.00 +0.162 C BRANCH 67 68 ATOM 68 C HIS A 1 -8.155 0.181 0.708 0.00 0.00 +0.234 C ATOM 69 N HIS A 1 -9.266 0.993 0.689 0.00 0.00 -0.302 N ATOM 70 H HIS A 1 -9.179 1.932 0.324 0.00 0.00 +0.150 HD ATOM 71 O HIS A 1 -8.215 -1.001 1.043 0.00 0.00 -0.274 OA BRANCH 69 72 ATOM 72 CA HIS A 1 -10.612 0.488 0.949 0.00 0.00 +0.165 C BRANCH 72 73 ATOM 73 C HIS A 1 -11.351 0.205 -0.376 0.00 0.00 +0.234 C ATOM 74 N LYS A 2 -12.436 -0.643 -0.266 0.00 0.00 -0.301 N ATOM 75 H LYS A 2 -12.380 -1.363 0.451 0.00 0.00 +0.150 HD ATOM 76 O HIS A 1 -11.083 0.801 -1.424 0.00 0.00 -0.274 OA BRANCH 74 77 ATOM 77 CA LYS A 2 -13.229 -0.991 -1.449 0.00 0.00 +0.182 C BRANCH 77 78 ATOM 78 C LYS A 2 -12.641 -2.269 -2.052 0.00 0.00 +0.325 C ATOM 79 O LYS A 2 -12.078 -3.165 -1.443 0.00 0.00 -0.249 OA BRANCH 78 80 ATOM 80 OXT LYS A 2 -12.833 -2.362 -3.379 0.00 0.00 -0.479 OA ATOM 81 HXT LYS A 2 -12.409 -3.211 -3.632 0.00 0.00 +0.295 HD ENDBRANCH 78 80 ENDBRANCH 77 78 BRANCH 77 82 ATOM 82 CB LYS A 2 -14.707 -1.219 -1.097 0.00 0.00 +0.034 C BRANCH 82 83 ATOM 83 CG LYS A 2 -15.534 0.071 -0.979 0.00 0.00 +0.004 C BRANCH 83 84 ATOM 84 CD LYS A 2 -15.116 0.973 0.184 0.00 0.00 +0.015 C BRANCH 84 85 ATOM 85 CE LYS A 2 -16.109 2.115 0.401 0.00 0.00 +0.077 C BRANCH 85 86 ATOM 86 NZ LYS A 2 -15.687 2.924 1.537 0.00 0.00 -0.330 NA ATOM 87 HZ1 LYS A 2 -16.328 3.709 1.654 0.00 0.00 +0.118 HD ATOM 88 HZ2 LYS A 2 -14.766 3.343 1.361 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 -11.439 1.466 1.807 0.00 0.00 +0.086 C BRANCH 89 90 ATOM 90 CG HIS A 1 -11.608 2.862 1.276 0.00 0.00 +0.038 A ATOM 91 ND1 HIS A 1 -11.744 3.205 -0.051 0.00 0.00 -0.348 N ATOM 92 HD1 HIS A 1 -11.704 2.592 -0.859 0.00 0.00 +0.166 HD ATOM 93 CE1 HIS A 1 -11.927 4.559 -0.108 0.00 0.00 +0.196 A ATOM 94 NE2 HIS A 1 -11.921 5.102 1.086 0.00 0.00 -0.244 NA ATOM 95 CD2 HIS A 1 -11.711 4.063 1.954 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 -6.653 0.919 -1.292 0.00 0.00 +0.015 C ATOM 97 CG2 HIS A 1 -7.507 2.007 -1.953 0.00 0.00 +0.010 C BRANCH 96 99 ATOM 98 CD1 HIS A 1 -8.140 -0.931 -2.403 0.00 0.00 +0.004 C ATOM 99 CG1 HIS A 1 -6.747 -0.443 -2.020 0.00 0.00 +0.002 C ENDBRANCH 96 99 ENDBRANCH 67 96 ENDBRANCH 63 67 ENDBRANCH 62 65 BRANCH 62 100 ATOM 100 C UNK A 0 -3.930 -0.140 4.165 0.00 0.00 +0.006 C ATOM 101 C UNK A 0 -2.632 -0.693 4.762 0.00 0.00 +0.009 C ATOM 102 C UNK A 0 -5.090 -0.994 4.719 0.00 0.00 +0.009 C ENDBRANCH 62 100 ENDBRANCH 60 62 ENDBRANCH 59 60 ENDBRANCH 54 59 ENDBRANCH 1 54 TORSDOF 38