REMARK Name = BDB044363 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 0.386 1.508 2.577 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 0 1.792 1.782 2.282 0.00 0.00 -0.308 N ATOM 3 H UNK A 0 2.449 1.044 2.511 0.00 0.00 +0.149 HD ATOM 4 C UNK A 0 2.227 2.791 1.445 0.00 0.00 +0.234 C ATOM 5 O UNK A 0 1.481 3.599 0.898 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C UNK A 0 3.739 2.732 1.165 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N UNK A 0 3.923 2.280 -0.213 0.00 0.00 -0.302 N ATOM 8 H UNK A 0 4.009 2.983 -0.943 0.00 0.00 +0.150 HD ATOM 9 C UNK A 0 3.773 0.956 -0.553 0.00 0.00 +0.234 C ATOM 10 O UNK A 0 3.329 0.133 0.245 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 0 4.321 0.600 -1.952 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N UNK A 0 5.286 -0.475 -1.749 0.00 0.00 -0.302 N ATOM 13 H UNK A 0 4.895 -1.395 -1.581 0.00 0.00 +0.150 HD ATOM 14 C UNK A 0 6.494 -0.183 -1.134 0.00 0.00 +0.234 C ATOM 15 O UNK A 0 6.840 0.976 -0.903 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C UNK A 0 7.279 -1.433 -0.680 0.00 0.00 +0.162 C ATOM 17 N UNK A 0 8.640 -1.103 -0.268 0.00 0.00 -0.289 N ATOM 18 C UNK A 0 9.615 -0.919 -1.224 0.00 0.00 +0.233 C ATOM 19 O UNK A 0 9.333 -1.042 -2.426 0.00 0.00 -0.274 OA ATOM 20 C UNK A 0 8.741 -1.008 1.182 0.00 0.00 +0.108 C ATOM 21 C UNK A 0 7.322 -1.235 1.698 0.00 0.00 +0.021 C ATOM 22 C UNK A 0 6.652 -2.028 0.581 0.00 0.00 +0.033 C BRANCH 18 23 ATOM 23 C UNK A 0 11.093 -0.694 -0.836 0.00 0.00 +0.144 C BRANCH 23 24 ATOM 24 N UNK A 0 11.283 0.325 0.222 0.00 0.00 -0.320 NA ATOM 25 H UNK A 0 12.246 0.668 0.159 0.00 0.00 +0.119 HD ATOM 26 H UNK A 0 11.252 -0.126 1.135 0.00 0.00 +0.119 HD ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C UNK A 0 11.745 -2.052 -0.513 0.00 0.00 +0.082 C BRANCH 27 28 ATOM 28 C UNK A 0 13.223 -1.959 -0.345 0.00 0.00 +0.037 A ATOM 29 N UNK A 0 14.105 -1.916 -1.398 0.00 0.00 -0.348 N ATOM 30 H UNK A 0 13.877 -1.940 -2.381 0.00 0.00 +0.166 HD ATOM 31 C UNK A 0 15.363 -1.830 -0.879 0.00 0.00 +0.196 A ATOM 32 N UNK A 0 15.342 -1.818 0.433 0.00 0.00 -0.244 NA ATOM 33 C UNK A 0 14.021 -1.905 0.777 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 18 23 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 34 ATOM 34 C UNK A 0 3.211 0.277 -2.962 0.00 0.00 +0.067 C BRANCH 34 35 ATOM 35 C UNK A 0 2.683 -1.140 -2.925 0.00 0.00 -0.045 A ATOM 36 C UNK A 0 3.215 -2.115 -3.783 0.00 0.00 +0.004 A ATOM 37 C UNK A 0 2.758 -3.433 -3.726 0.00 0.00 +0.000 A ATOM 38 C UNK A 0 1.776 -3.794 -2.805 0.00 0.00 +0.000 A ATOM 39 C UNK A 0 1.240 -2.830 -1.953 0.00 0.00 +0.000 A ATOM 40 C UNK A 0 1.687 -1.511 -2.016 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 11 34 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 41 ATOM 41 C UNK A 0 4.389 4.099 1.399 0.00 0.00 +0.086 C BRANCH 41 42 ATOM 42 C UNK A 0 5.879 4.028 1.564 0.00 0.00 +0.038 A ATOM 43 N UNK A 0 6.722 3.220 0.832 0.00 0.00 -0.348 N ATOM 44 H UNK A 0 6.480 2.550 0.106 0.00 0.00 +0.166 HD ATOM 45 C UNK A 0 7.993 3.424 1.291 0.00 0.00 +0.196 A ATOM 46 N UNK A 0 8.023 4.317 2.252 0.00 0.00 -0.244 NA ATOM 47 C UNK A 0 6.720 4.703 2.425 0.00 0.00 +0.133 A ENDBRANCH 41 42 ENDBRANCH 6 41 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 48 ATOM 48 C UNK A 0 0.257 0.957 4.017 0.00 0.00 +0.028 C BRANCH 48 50 ATOM 49 C UNK A 0 -0.314 3.197 5.119 0.00 0.00 +0.007 C ATOM 50 C UNK A 0 0.546 1.934 5.182 0.00 0.00 -0.015 C ATOM 51 C UNK A 0 2.022 2.305 5.324 0.00 0.00 +0.007 C ENDBRANCH 48 50 ENDBRANCH 1 48 BRANCH 1 52 ATOM 52 C UNK A 0 -0.200 0.472 1.563 0.00 0.00 +0.143 C BRANCH 52 53 ATOM 53 O UNK A 0 0.761 -0.551 1.247 0.00 0.00 -0.389 OA ATOM 54 H UNK A 0 1.611 -0.107 1.033 0.00 0.00 +0.210 HD ENDBRANCH 52 53 BRANCH 52 55 ATOM 55 C UNK A 0 -0.725 1.095 0.267 0.00 0.00 +0.129 C BRANCH 55 56 ATOM 56 C UNK A 0 -2.073 1.753 0.495 0.00 0.00 +0.216 C ATOM 57 N VAL A 1 -2.658 2.241 -0.659 0.00 0.00 -0.304 N ATOM 58 H VAL A 1 -2.326 1.842 -1.531 0.00 0.00 +0.149 HD ATOM 59 O UNK A 0 -2.612 1.825 1.595 0.00 0.00 -0.276 OA BRANCH 57 60 ATOM 60 CA VAL A 1 -4.077 2.604 -0.633 0.00 0.00 +0.161 C BRANCH 60 61 ATOM 61 C VAL A 1 -4.860 1.310 -0.944 0.00 0.00 +0.234 C ATOM 62 N TYR A 2 -5.913 1.049 -0.103 0.00 0.00 -0.302 N ATOM 63 H TYR A 2 -6.035 1.604 0.741 0.00 0.00 +0.150 HD ATOM 64 O VAL A 1 -4.559 0.559 -1.873 0.00 0.00 -0.274 OA BRANCH 62 65 ATOM 65 CA TYR A 2 -6.693 -0.182 -0.210 0.00 0.00 +0.163 C BRANCH 65 66 ATOM 66 C TYR A 2 -7.954 0.011 0.653 0.00 0.00 +0.234 C ATOM 67 N LYS A 3 -8.981 -0.881 0.444 0.00 0.00 -0.301 N ATOM 68 H LYS A 3 -8.781 -1.739 -0.069 0.00 0.00 +0.150 HD ATOM 69 O TYR A 2 -8.044 0.883 1.523 0.00 0.00 -0.274 OA BRANCH 67 70 ATOM 70 CA LYS A 3 -10.166 -0.877 1.299 0.00 0.00 +0.182 C BRANCH 70 71 ATOM 71 C LYS A 3 -9.805 -1.462 2.677 0.00 0.00 +0.325 C ATOM 72 O LYS A 3 -10.065 -2.600 3.047 0.00 0.00 -0.249 OA BRANCH 71 73 ATOM 73 OXT LYS A 3 -9.104 -0.594 3.456 0.00 0.00 -0.479 OA ATOM 74 HXT LYS A 3 -8.796 0.203 2.959 0.00 0.00 +0.295 HD ENDBRANCH 71 73 ENDBRANCH 70 71 BRANCH 70 75 ATOM 75 CB LYS A 3 -11.312 -1.686 0.672 0.00 0.00 +0.034 C BRANCH 75 76 ATOM 76 CG LYS A 3 -11.881 -1.028 -0.591 0.00 0.00 +0.004 C BRANCH 76 77 ATOM 77 CD LYS A 3 -13.080 -1.820 -1.123 0.00 0.00 +0.015 C BRANCH 77 78 ATOM 78 CE LYS A 3 -13.669 -1.161 -2.370 0.00 0.00 +0.077 C BRANCH 78 79 ATOM 79 NZ LYS A 3 -14.809 -1.919 -2.869 0.00 0.00 -0.330 NA ATOM 80 HZ1 LYS A 3 -15.522 -1.988 -2.143 0.00 0.00 +0.118 HD ATOM 81 HZ2 LYS A 3 -14.523 -2.878 -3.072 0.00 0.00 +0.118 HD ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 70 75 ENDBRANCH 67 70 ENDBRANCH 65 66 BRANCH 65 82 ATOM 82 CB TYR A 2 -5.889 -1.409 0.271 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 CG TYR A 2 -6.460 -2.726 -0.207 0.00 0.00 -0.045 A ATOM 84 CD2 TYR A 2 -6.425 -3.057 -1.570 0.00 0.00 +0.007 A ATOM 85 CE2 TYR A 2 -6.998 -4.246 -2.026 0.00 0.00 +0.045 A ATOM 86 CZ TYR A 2 -7.597 -5.112 -1.116 0.00 0.00 +0.117 A ATOM 87 CE1 TYR A 2 -7.622 -4.811 0.239 0.00 0.00 +0.045 A ATOM 88 CD1 TYR A 2 -7.051 -3.620 0.699 0.00 0.00 +0.007 A BRANCH 86 89 ATOM 89 OH TYR A 2 -8.178 -6.277 -1.528 0.00 0.00 -0.507 OA ATOM 90 HH TYR A 2 -8.132 -6.317 -2.497 0.00 0.00 +0.292 HD ENDBRANCH 86 89 ENDBRANCH 82 83 ENDBRANCH 65 82 ENDBRANCH 62 65 ENDBRANCH 60 61 BRANCH 60 91 ATOM 91 CB VAL A 1 -4.409 3.764 -1.595 0.00 0.00 +0.012 C ATOM 92 CG2 VAL A 1 -5.845 4.263 -1.395 0.00 0.00 +0.009 C ATOM 93 CG1 VAL A 1 -4.177 3.440 -3.073 0.00 0.00 +0.009 C ENDBRANCH 60 91 ENDBRANCH 57 60 ENDBRANCH 55 56 ENDBRANCH 52 55 ENDBRANCH 1 52 TORSDOF 36