REMARK Name = BDB054241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 2.239 -1.639 0.156 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N UNK A 0 0.433 -0.233 1.026 0.00 0.00 -0.308 N ATOM 3 H UNK A 0 0.100 -0.246 0.077 0.00 0.00 +0.149 HD ATOM 4 C UNK A 0 1.497 -1.045 1.372 0.00 0.00 +0.234 C ATOM 5 O UNK A 0 1.819 -1.258 2.538 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C UNK A 0 -0.440 0.371 2.008 0.00 0.00 +0.096 C BRANCH 6 8 ATOM 7 C UNK A 0 -2.932 -0.262 1.834 0.00 0.00 +0.065 C ATOM 8 C UNK A 0 -1.633 -0.530 2.112 0.00 0.00 +0.000 C BRANCH 7 11 ATOM 9 N HIS A 1 -5.212 -1.072 1.655 0.00 0.00 -0.300 N ATOM 10 H HIS A 1 -5.870 -1.836 1.850 0.00 0.00 +0.150 HD ATOM 11 C UNK A 0 -3.951 -1.320 2.056 0.00 0.00 +0.237 C ATOM 12 O UNK A 0 -3.652 -2.382 2.602 0.00 0.00 -0.271 OA BRANCH 9 13 ATOM 13 CA HIS A 1 -5.818 0.111 1.008 0.00 0.00 +0.162 C BRANCH 13 14 ATOM 14 C HIS A 1 -7.333 0.029 1.290 0.00 0.00 +0.234 C ATOM 15 N HIS A 1 -8.059 1.172 1.098 0.00 0.00 -0.302 N ATOM 16 H HIS A 1 -7.657 1.951 0.581 0.00 0.00 +0.150 HD ATOM 17 O HIS A 1 -7.872 -1.024 1.656 0.00 0.00 -0.274 OA BRANCH 15 18 ATOM 18 CA HIS A 1 -9.492 1.282 1.436 0.00 0.00 +0.165 C BRANCH 18 19 ATOM 19 C HIS A 1 -10.418 0.685 0.340 0.00 0.00 +0.234 C ATOM 20 N LYS A 2 -10.143 -0.627 0.012 0.00 0.00 -0.301 N ATOM 21 H LYS A 2 -9.274 -1.013 0.388 0.00 0.00 +0.150 HD ATOM 22 O HIS A 1 -11.360 1.300 -0.158 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 CA LYS A 2 -10.764 -1.269 -1.146 0.00 0.00 +0.182 C BRANCH 23 24 ATOM 24 C LYS A 2 -10.178 -0.662 -2.448 0.00 0.00 +0.325 C ATOM 25 O LYS A 2 -9.324 0.213 -2.497 0.00 0.00 -0.249 OA BRANCH 24 26 ATOM 26 OXT LYS A 2 -10.715 -1.161 -3.586 0.00 0.00 -0.479 OA ATOM 27 HXT LYS A 2 -11.378 -1.863 -3.455 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 CB LYS A 2 -10.527 -2.784 -1.084 0.00 0.00 +0.034 C BRANCH 28 29 ATOM 29 CG LYS A 2 -11.127 -3.483 0.147 0.00 0.00 +0.004 C BRANCH 29 30 ATOM 30 CD LYS A 2 -12.655 -3.446 0.183 0.00 0.00 +0.015 C BRANCH 30 31 ATOM 31 CE LYS A 2 -13.198 -4.223 1.383 0.00 0.00 +0.077 C BRANCH 31 32 ATOM 32 NZ LYS A 2 -14.653 -4.173 1.409 0.00 0.00 -0.330 NA ATOM 33 HZ1 LYS A 2 -15.045 -4.604 0.579 0.00 0.00 +0.118 HD ATOM 34 HZ2 LYS A 2 -14.999 -4.712 2.207 0.00 0.00 +0.118 HD ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 20 23 ENDBRANCH 18 19 BRANCH 18 35 ATOM 35 CB HIS A 1 -9.855 2.739 1.765 0.00 0.00 +0.086 C BRANCH 35 36 ATOM 36 CG HIS A 1 -9.443 3.703 0.702 0.00 0.00 +0.038 A ATOM 37 ND1 HIS A 1 -10.037 3.765 -0.539 0.00 0.00 -0.348 N ATOM 38 HD1 HIS A 1 -10.810 3.188 -0.869 0.00 0.00 +0.166 HD ATOM 39 CE1 HIS A 1 -9.395 4.737 -1.250 0.00 0.00 +0.196 A ATOM 40 NE2 HIS A 1 -8.426 5.287 -0.550 0.00 0.00 -0.244 NA ATOM 41 CD2 HIS A 1 -8.460 4.674 0.669 0.00 0.00 +0.133 A ENDBRANCH 35 36 ENDBRANCH 18 35 ENDBRANCH 15 18 ENDBRANCH 13 14 BRANCH 13 42 ATOM 42 CB HIS A 1 -5.433 0.188 -0.494 0.00 0.00 +0.015 C ATOM 43 CG2 HIS A 1 -5.660 1.597 -1.061 0.00 0.00 +0.010 C BRANCH 42 45 ATOM 44 CD1 HIS A 1 -5.772 -2.283 -1.162 0.00 0.00 +0.004 C ATOM 45 CG1 HIS A 1 -6.120 -0.829 -1.423 0.00 0.00 +0.002 C ENDBRANCH 42 45 ENDBRANCH 13 42 ENDBRANCH 9 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 46 ATOM 46 C UNK A 0 -0.673 1.882 1.744 0.00 0.00 +0.029 C BRANCH 46 47 ATOM 47 C UNK A 0 -0.610 2.397 0.284 0.00 0.00 -0.015 C ATOM 48 C UNK A 0 -0.714 3.926 0.275 0.00 0.00 +0.007 C ATOM 49 C UNK A 0 -1.683 1.838 -0.653 0.00 0.00 +0.007 C ENDBRANCH 46 47 ENDBRANCH 6 46 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 50 ATOM 50 N UNK A 0 3.669 -1.793 0.428 0.00 0.00 -0.302 N ATOM 51 H UNK A 0 4.079 -2.695 0.193 0.00 0.00 +0.150 HD ATOM 52 C UNK A 0 4.630 -0.843 0.581 0.00 0.00 +0.234 C ATOM 53 O UNK A 0 5.818 -1.183 0.566 0.00 0.00 -0.274 OA BRANCH 52 54 ATOM 54 C UNK A 0 4.239 0.645 0.807 0.00 0.00 +0.163 C BRANCH 54 55 ATOM 55 N UNK A 0 5.443 1.306 1.306 0.00 0.00 -0.302 N ATOM 56 H UNK A 0 6.323 0.830 1.175 0.00 0.00 +0.150 HD ATOM 57 C UNK A 0 5.411 2.491 1.995 0.00 0.00 +0.234 C ATOM 58 O UNK A 0 4.360 3.084 2.236 0.00 0.00 -0.274 OA BRANCH 57 59 ATOM 59 C UNK A 0 6.798 3.037 2.421 0.00 0.00 +0.162 C ATOM 60 N UNK A 0 7.938 2.133 2.209 0.00 0.00 -0.288 N ATOM 61 C UNK A 0 8.527 2.019 0.976 0.00 0.00 +0.237 C ATOM 62 O UNK A 0 8.006 2.510 -0.029 0.00 0.00 -0.274 OA ATOM 63 C UNK A 0 8.435 1.602 3.474 0.00 0.00 +0.109 C ATOM 64 C UNK A 0 7.385 1.991 4.500 0.00 0.00 +0.021 C ATOM 65 C UNK A 0 6.819 3.287 3.928 0.00 0.00 +0.033 C BRANCH 61 66 ATOM 66 C UNK A 0 9.883 1.289 0.877 0.00 0.00 +0.165 C BRANCH 66 67 ATOM 67 N UNK A 0 9.861 0.640 -0.436 0.00 0.00 -0.302 N ATOM 68 H UNK A 0 9.335 1.117 -1.165 0.00 0.00 +0.150 HD ATOM 69 C UNK A 0 10.473 -0.554 -0.714 0.00 0.00 +0.231 C ATOM 70 O UNK A 0 11.214 -1.108 0.091 0.00 0.00 -0.274 OA BRANCH 69 71 ATOM 71 C UNK A 0 10.131 -1.111 -2.112 0.00 0.00 +0.140 C ATOM 72 N UNK A 0 8.693 -1.410 -2.211 0.00 0.00 -0.306 NA ATOM 73 H UNK A 0 8.135 -0.746 -1.671 0.00 0.00 +0.123 HD ATOM 74 C UNK A 0 8.524 -2.731 -1.584 0.00 0.00 +0.081 C ATOM 75 C UNK A 0 9.794 -3.497 -1.911 0.00 0.00 +0.017 C ATOM 76 C UNK A 0 10.782 -2.450 -2.415 0.00 0.00 +0.029 C ENDBRANCH 69 71 ENDBRANCH 66 67 BRANCH 66 77 ATOM 77 C UNK A 0 10.959 2.378 1.004 0.00 0.00 +0.086 C BRANCH 77 78 ATOM 78 C UNK A 0 12.372 1.949 1.216 0.00 0.00 +0.038 A ATOM 79 N UNK A 0 12.836 0.657 1.240 0.00 0.00 -0.348 N ATOM 80 H UNK A 0 12.308 -0.201 1.086 0.00 0.00 +0.166 HD ATOM 81 C UNK A 0 14.198 0.718 1.422 0.00 0.00 +0.196 A ATOM 82 N UNK A 0 14.624 1.951 1.544 0.00 0.00 -0.244 NA ATOM 83 C UNK A 0 13.499 2.722 1.413 0.00 0.00 +0.133 A ENDBRANCH 77 78 ENDBRANCH 66 77 ENDBRANCH 61 66 ENDBRANCH 57 59 ENDBRANCH 54 55 BRANCH 54 84 ATOM 84 C UNK A 0 3.646 1.371 -0.422 0.00 0.00 +0.067 C BRANCH 84 85 ATOM 85 C UNK A 0 4.094 0.916 -1.795 0.00 0.00 -0.045 A ATOM 86 C UNK A 0 3.132 0.612 -2.780 0.00 0.00 +0.004 A ATOM 87 C UNK A 0 3.517 0.172 -4.051 0.00 0.00 +0.000 A ATOM 88 C UNK A 0 4.869 0.054 -4.354 0.00 0.00 +0.000 A ATOM 89 C UNK A 0 5.833 0.385 -3.399 0.00 0.00 +0.000 A ATOM 90 C UNK A 0 5.452 0.830 -2.130 0.00 0.00 +0.004 A ENDBRANCH 84 85 ENDBRANCH 54 84 ENDBRANCH 52 54 ENDBRANCH 1 50 BRANCH 1 91 ATOM 91 C UNK A 0 1.548 -2.967 -0.198 0.00 0.00 +0.086 C BRANCH 91 92 ATOM 92 C UNK A 0 2.101 -3.586 -1.441 0.00 0.00 +0.038 A ATOM 93 N UNK A 0 1.968 -3.041 -2.703 0.00 0.00 -0.348 N ATOM 94 H UNK A 0 1.510 -2.173 -2.955 0.00 0.00 +0.166 HD ATOM 95 C UNK A 0 2.579 -3.888 -3.586 0.00 0.00 +0.196 A ATOM 96 N UNK A 0 3.107 -4.916 -2.965 0.00 0.00 -0.244 NA ATOM 97 C UNK A 0 2.819 -4.745 -1.638 0.00 0.00 +0.133 A ENDBRANCH 91 92 ENDBRANCH 1 91 TORSDOF 35