REMARK Name = BDB044304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 -0.141 2.847 -0.186 0.00 0.00 -0.309 N ATOM 2 H UNK A 0 -0.448 3.676 0.308 0.00 0.00 +0.149 HD ATOM 3 C UNK A 0 -0.641 1.613 0.181 0.00 0.00 +0.234 C ATOM 4 O UNK A 0 -0.286 0.564 -0.352 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 0 -1.714 1.653 1.284 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N UNK A 0 -2.969 1.151 0.732 0.00 0.00 -0.302 N ATOM 7 H UNK A 0 -2.919 0.244 0.277 0.00 0.00 +0.150 HD ATOM 8 C UNK A 0 -4.182 1.582 1.211 0.00 0.00 +0.234 C ATOM 9 O UNK A 0 -4.284 2.535 1.987 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C UNK A 0 -5.410 0.815 0.681 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N UNK A 0 -6.571 1.305 1.425 0.00 0.00 -0.302 N ATOM 12 H UNK A 0 -6.535 2.277 1.713 0.00 0.00 +0.150 HD ATOM 13 C UNK A 0 -7.498 0.455 1.986 0.00 0.00 +0.234 C ATOM 14 O UNK A 0 -7.452 -0.766 1.855 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C UNK A 0 -8.628 1.178 2.757 0.00 0.00 +0.162 C ATOM 16 N UNK A 0 -9.628 0.236 3.271 0.00 0.00 -0.288 N ATOM 17 C UNK A 0 -10.600 -0.443 2.563 0.00 0.00 +0.237 C ATOM 18 O UNK A 0 -11.335 -1.263 3.119 0.00 0.00 -0.274 OA ATOM 19 C UNK A 0 -9.465 0.014 4.697 0.00 0.00 +0.109 C ATOM 20 C UNK A 0 -8.172 0.728 5.060 0.00 0.00 +0.021 C ATOM 21 C UNK A 0 -8.089 1.845 4.024 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 C UNK A 0 -10.775 -0.112 1.059 0.00 0.00 +0.165 C BRANCH 22 23 ATOM 23 N UNK A 0 -11.087 -1.372 0.358 0.00 0.00 -0.302 N ATOM 24 H UNK A 0 -10.383 -2.082 0.513 0.00 0.00 +0.150 HD ATOM 25 C UNK A 0 -12.344 -1.834 0.022 0.00 0.00 +0.231 C ATOM 26 O UNK A 0 -13.331 -1.109 -0.079 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C UNK A 0 -12.353 -3.338 -0.359 0.00 0.00 +0.140 C ATOM 28 N UNK A 0 -13.709 -3.923 -0.234 0.00 0.00 -0.306 NA ATOM 29 H UNK A 0 -13.612 -4.907 0.021 0.00 0.00 +0.123 HD ATOM 30 C UNK A 0 -14.298 -3.842 -1.573 0.00 0.00 +0.081 C ATOM 31 C UNK A 0 -13.141 -4.194 -2.483 0.00 0.00 +0.017 C ATOM 32 C UNK A 0 -11.945 -3.525 -1.822 0.00 0.00 +0.029 C ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 33 ATOM 33 C UNK A 0 -11.752 1.074 0.946 0.00 0.00 +0.086 C BRANCH 33 34 ATOM 34 C UNK A 0 -11.789 1.685 -0.412 0.00 0.00 +0.038 A ATOM 35 N UNK A 0 -12.539 1.153 -1.435 0.00 0.00 -0.348 N ATOM 36 H UNK A 0 -13.127 0.328 -1.355 0.00 0.00 +0.166 HD ATOM 37 C UNK A 0 -12.334 1.923 -2.540 0.00 0.00 +0.196 A ATOM 38 N UNK A 0 -11.551 2.948 -2.275 0.00 0.00 -0.244 NA ATOM 39 C UNK A 0 -11.209 2.810 -0.953 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 -5.556 1.057 -0.828 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C UNK A 0 -6.739 0.368 -1.468 0.00 0.00 -0.045 A ATOM 42 C UNK A 0 -7.723 1.123 -2.121 0.00 0.00 +0.004 A ATOM 43 C UNK A 0 -8.808 0.495 -2.731 0.00 0.00 +0.000 A ATOM 44 C UNK A 0 -8.925 -0.892 -2.697 0.00 0.00 +0.000 A ATOM 45 C UNK A 0 -7.956 -1.654 -2.051 0.00 0.00 +0.000 A ATOM 46 C UNK A 0 -6.865 -1.029 -1.446 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 -1.250 0.855 2.523 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C UNK A 0 -1.428 -0.627 2.400 0.00 0.00 +0.038 A ATOM 49 N UNK A 0 -0.671 -1.421 1.570 0.00 0.00 -0.348 N ATOM 50 H UNK A 0 0.044 -1.108 0.920 0.00 0.00 +0.166 HD ATOM 51 C UNK A 0 -1.155 -2.694 1.667 0.00 0.00 +0.196 A ATOM 52 N UNK A 0 -2.150 -2.766 2.521 0.00 0.00 -0.244 NA ATOM 53 C UNK A 0 -2.316 -1.494 2.999 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 0.885 3.002 -1.231 0.00 0.00 +0.099 C BRANCH 54 55 ATOM 55 C UNK A 0 0.716 4.399 -1.867 0.00 0.00 +0.027 C BRANCH 55 56 ATOM 56 C UNK A 0 1.492 4.739 -3.158 0.00 0.00 -0.015 C ATOM 57 C UNK A 0 1.372 3.661 -4.233 0.00 0.00 +0.007 C ATOM 58 C UNK A 0 2.953 5.115 -2.922 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 54 55 BRANCH 54 59 ATOM 59 C UNK A 0 2.289 2.758 -0.633 0.00 0.00 +0.183 C BRANCH 59 60 ATOM 60 O UNK A 0 3.127 2.053 -1.554 0.00 0.00 -0.365 OA BRANCH 60 61 ATOM 61 C UNK A 0 3.050 0.623 -1.409 0.00 0.00 +0.206 C BRANCH 61 64 ATOM 62 N HIS A 1 5.098 0.990 -0.121 0.00 0.00 -0.302 N ATOM 63 H HIS A 1 5.182 1.714 -0.830 0.00 0.00 +0.150 HD ATOM 64 C UNK A 0 4.046 0.125 -0.334 0.00 0.00 +0.243 C ATOM 65 O UNK A 0 3.876 -0.929 0.271 0.00 0.00 -0.273 OA BRANCH 62 66 ATOM 66 CA HIS A 1 6.295 0.712 0.680 0.00 0.00 +0.162 C BRANCH 66 67 ATOM 67 C HIS A 1 7.342 -0.050 -0.174 0.00 0.00 +0.234 C ATOM 68 N HIS A 1 8.650 0.140 0.225 0.00 0.00 -0.302 N ATOM 69 H HIS A 1 8.818 0.354 1.198 0.00 0.00 +0.150 HD ATOM 70 O HIS A 1 7.055 -0.734 -1.152 0.00 0.00 -0.274 OA BRANCH 68 71 ATOM 71 CA HIS A 1 9.744 -0.533 -0.475 0.00 0.00 +0.165 C BRANCH 71 72 ATOM 72 C HIS A 1 10.051 -1.849 0.263 0.00 0.00 +0.234 C ATOM 73 N LYS A 2 10.689 -2.803 -0.493 0.00 0.00 -0.301 N ATOM 74 H LYS A 2 10.764 -2.675 -1.501 0.00 0.00 +0.150 HD ATOM 75 O HIS A 1 9.807 -2.011 1.458 0.00 0.00 -0.274 OA BRANCH 73 76 ATOM 76 CA LYS A 2 10.911 -4.158 -0.005 0.00 0.00 +0.182 C BRANCH 76 77 ATOM 77 C LYS A 2 11.146 -5.081 -1.208 0.00 0.00 +0.325 C ATOM 78 O LYS A 2 11.432 -4.671 -2.327 0.00 0.00 -0.249 OA BRANCH 77 79 ATOM 79 OXT LYS A 2 11.003 -6.399 -0.938 0.00 0.00 -0.479 OA ATOM 80 HXT LYS A 2 10.723 -6.601 -0.026 0.00 0.00 +0.295 HD ENDBRANCH 77 79 ENDBRANCH 76 77 BRANCH 76 81 ATOM 81 CB LYS A 2 12.034 -4.282 1.038 0.00 0.00 +0.034 C BRANCH 81 82 ATOM 82 CG LYS A 2 13.458 -3.959 0.564 0.00 0.00 +0.004 C BRANCH 82 83 ATOM 83 CD LYS A 2 13.783 -2.489 0.288 0.00 0.00 +0.015 C BRANCH 83 84 ATOM 84 CE LYS A 2 13.622 -1.590 1.515 0.00 0.00 +0.077 C BRANCH 84 85 ATOM 85 NZ LYS A 2 14.012 -0.214 1.200 0.00 0.00 -0.330 NA ATOM 86 HZ1 LYS A 2 14.968 -0.215 0.841 0.00 0.00 +0.118 HD ATOM 87 HZ2 LYS A 2 14.047 0.323 2.069 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 11.011 0.332 -0.505 0.00 0.00 +0.086 C BRANCH 88 89 ATOM 89 CG HIS A 1 10.829 1.650 -1.186 0.00 0.00 +0.038 A ATOM 90 ND1 HIS A 1 11.496 2.782 -0.782 0.00 0.00 -0.348 N ATOM 91 HD1 HIS A 1 12.165 2.848 -0.028 0.00 0.00 +0.166 HD ATOM 92 CE1 HIS A 1 11.115 3.803 -1.605 0.00 0.00 +0.196 A ATOM 93 NE2 HIS A 1 10.259 3.396 -2.514 0.00 0.00 -0.244 NA ATOM 94 CD2 HIS A 1 10.086 2.057 -2.276 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 6.019 0.137 2.099 0.00 0.00 +0.015 C ATOM 96 CG2 HIS A 1 6.281 -1.368 2.215 0.00 0.00 +0.010 C BRANCH 95 98 ATOM 97 CD1 HIS A 1 6.509 0.490 4.600 0.00 0.00 +0.004 C ATOM 98 CG1 HIS A 1 6.801 0.931 3.174 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 3.268 -0.017 -2.795 0.00 0.00 +0.021 C ATOM 100 C UNK A 0 4.581 0.389 -3.464 0.00 0.00 +0.010 C ATOM 101 C UNK A 0 3.128 -1.539 -2.759 0.00 0.00 +0.010 C ENDBRANCH 61 99 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 54 59 ENDBRANCH 1 54 TORSDOF 38