REMARK Name = BDB044359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -1.185 -0.766 0.158 0.00 0.00 +0.143 C ENDROOT BRANCH 1 2 ATOM 2 O UNK A 0 -1.740 -0.272 -1.071 0.00 0.00 -0.389 OA ATOM 3 H UNK A 0 -1.109 0.393 -1.423 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C UNK A 0 -1.374 0.264 1.312 0.00 0.00 +0.102 C BRANCH 4 5 ATOM 5 N UNK A 0 -2.804 0.553 1.431 0.00 0.00 -0.308 N ATOM 6 H UNK A 0 -3.268 0.891 0.592 0.00 0.00 +0.149 HD ATOM 7 C UNK A 0 -3.586 0.120 2.479 0.00 0.00 +0.234 C ATOM 8 O UNK A 0 -3.144 -0.535 3.420 0.00 0.00 -0.274 OA BRANCH 7 9 ATOM 9 C UNK A 0 -5.065 0.526 2.339 0.00 0.00 +0.165 C BRANCH 9 10 ATOM 10 N UNK A 0 -5.621 -0.296 1.259 0.00 0.00 -0.302 N ATOM 11 H UNK A 0 -5.489 -1.299 1.327 0.00 0.00 +0.150 HD ATOM 12 C UNK A 0 -6.581 0.194 0.404 0.00 0.00 +0.234 C ATOM 13 O UNK A 0 -6.912 1.380 0.381 0.00 0.00 -0.274 OA BRANCH 12 14 ATOM 14 C UNK A 0 -7.163 -0.844 -0.574 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 N UNK A 0 -8.453 -0.333 -1.035 0.00 0.00 -0.302 N ATOM 16 H UNK A 0 -8.428 0.579 -1.479 0.00 0.00 +0.150 HD ATOM 17 C UNK A 0 -9.614 -0.676 -0.367 0.00 0.00 +0.234 C ATOM 18 O UNK A 0 -9.635 -1.523 0.523 0.00 0.00 -0.274 OA BRANCH 17 19 ATOM 19 C UNK A 0 -10.858 0.101 -0.850 0.00 0.00 +0.162 C ATOM 20 N UNK A 0 -12.114 -0.455 -0.348 0.00 0.00 -0.290 N ATOM 21 C UNK A 0 -12.786 -1.555 -0.827 0.00 0.00 +0.213 C ATOM 22 O UNK A 0 -13.916 -1.857 -0.440 0.00 0.00 -0.276 OA ATOM 23 C UNK A 0 -12.081 -2.388 -1.868 0.00 0.00 +0.109 C ATOM 24 C UNK A 0 -12.720 0.408 0.648 0.00 0.00 +0.108 C ATOM 25 C UNK A 0 -11.635 1.412 0.999 0.00 0.00 +0.021 C ATOM 26 C UNK A 0 -10.844 1.531 -0.301 0.00 0.00 +0.033 C ENDBRANCH 17 19 ENDBRANCH 14 15 BRANCH 14 27 ATOM 27 C UNK A 0 -6.176 -1.056 -1.733 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C UNK A 0 -6.643 -2.042 -2.784 0.00 0.00 -0.045 A ATOM 29 C UNK A 0 -7.099 -3.322 -2.436 0.00 0.00 +0.004 A ATOM 30 C UNK A 0 -7.516 -4.221 -3.421 0.00 0.00 +0.000 A ATOM 31 C UNK A 0 -7.472 -3.857 -4.764 0.00 0.00 +0.000 A ATOM 32 C UNK A 0 -7.005 -2.595 -5.125 0.00 0.00 +0.000 A ATOM 33 C UNK A 0 -6.591 -1.694 -4.142 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 14 27 ENDBRANCH 12 14 ENDBRANCH 9 10 BRANCH 9 34 ATOM 34 C UNK A 0 -5.853 0.333 3.643 0.00 0.00 +0.086 C BRANCH 34 35 ATOM 35 C UNK A 0 -5.423 1.270 4.722 0.00 0.00 +0.038 A ATOM 36 N UNK A 0 -4.284 1.076 5.467 0.00 0.00 -0.348 N ATOM 37 H UNK A 0 -3.611 0.327 5.341 0.00 0.00 +0.166 HD ATOM 38 C UNK A 0 -4.180 2.120 6.341 0.00 0.00 +0.196 A ATOM 39 N UNK A 0 -5.180 2.960 6.208 0.00 0.00 -0.244 NA ATOM 40 C UNK A 0 -5.966 2.437 5.213 0.00 0.00 +0.133 A ENDBRANCH 34 35 ENDBRANCH 9 34 ENDBRANCH 7 9 ENDBRANCH 4 5 BRANCH 4 41 ATOM 41 C UNK A 0 -0.612 1.589 1.138 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C UNK A 0 -0.842 2.637 2.250 0.00 0.00 -0.015 C ATOM 43 C UNK A 0 -0.094 3.927 1.899 0.00 0.00 +0.007 C ATOM 44 C UNK A 0 -0.393 2.142 3.626 0.00 0.00 +0.007 C ENDBRANCH 41 42 ENDBRANCH 4 41 ENDBRANCH 1 4 BRANCH 1 45 ATOM 45 C UNK A 0 0.239 -1.302 -0.032 0.00 0.00 +0.129 C BRANCH 45 48 ATOM 46 N HIS A 1 2.508 -0.573 -0.441 0.00 0.00 -0.304 N ATOM 47 H HIS A 1 2.785 -1.451 -0.011 0.00 0.00 +0.149 HD ATOM 48 C UNK A 0 1.184 -0.331 -0.706 0.00 0.00 +0.216 C ATOM 49 O UNK A 0 0.791 0.580 -1.428 0.00 0.00 -0.276 OA BRANCH 46 50 ATOM 50 CA HIS A 1 3.593 0.226 -1.006 0.00 0.00 +0.162 C BRANCH 50 51 ATOM 51 C HIS A 1 4.794 -0.710 -1.280 0.00 0.00 +0.234 C ATOM 52 N HIS A 1 5.763 -0.177 -2.102 0.00 0.00 -0.302 N ATOM 53 H HIS A 1 5.763 0.833 -2.214 0.00 0.00 +0.150 HD ATOM 54 O HIS A 1 4.865 -1.846 -0.814 0.00 0.00 -0.274 OA BRANCH 52 55 ATOM 55 CA HIS A 1 7.079 -0.810 -2.232 0.00 0.00 +0.165 C BRANCH 55 56 ATOM 56 C HIS A 1 8.013 -0.214 -1.156 0.00 0.00 +0.234 C ATOM 57 N LYS A 2 9.235 -0.826 -1.002 0.00 0.00 -0.301 N ATOM 58 H LYS A 2 9.560 -1.496 -1.688 0.00 0.00 +0.150 HD ATOM 59 O HIS A 1 7.715 0.766 -0.467 0.00 0.00 -0.274 OA BRANCH 57 60 ATOM 60 CA LYS A 2 10.190 -0.381 0.019 0.00 0.00 +0.182 C BRANCH 60 61 ATOM 61 C LYS A 2 10.875 0.917 -0.449 0.00 0.00 +0.325 C ATOM 62 O LYS A 2 12.045 1.007 -0.793 0.00 0.00 -0.249 OA BRANCH 61 63 ATOM 63 OXT LYS A 2 10.038 1.986 -0.471 0.00 0.00 -0.479 OA ATOM 64 HXT LYS A 2 9.104 1.753 -0.246 0.00 0.00 +0.295 HD ENDBRANCH 61 63 ENDBRANCH 60 61 BRANCH 60 65 ATOM 65 CB LYS A 2 11.212 -1.492 0.302 0.00 0.00 +0.034 C BRANCH 65 66 ATOM 66 CG LYS A 2 11.992 -1.245 1.599 0.00 0.00 +0.004 C BRANCH 66 67 ATOM 67 CD LYS A 2 13.045 -2.324 1.877 0.00 0.00 +0.015 C BRANCH 67 68 ATOM 68 CE LYS A 2 14.257 -2.222 0.949 0.00 0.00 +0.077 C BRANCH 68 69 ATOM 69 NZ LYS A 2 15.230 -3.261 1.275 0.00 0.00 -0.330 NA ATOM 70 HZ1 LYS A 2 15.544 -3.147 2.239 0.00 0.00 +0.118 HD ATOM 71 HZ2 LYS A 2 16.060 -3.132 0.695 0.00 0.00 +0.118 HD ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 60 65 ENDBRANCH 57 60 ENDBRANCH 55 56 BRANCH 55 72 ATOM 72 CB HIS A 1 7.649 -0.655 -3.654 0.00 0.00 +0.086 C BRANCH 72 73 ATOM 73 CG HIS A 1 7.556 0.735 -4.191 0.00 0.00 +0.038 A ATOM 74 ND1 HIS A 1 6.644 1.101 -5.154 0.00 0.00 -0.348 N ATOM 75 HD1 HIS A 1 5.969 0.500 -5.609 0.00 0.00 +0.166 HD ATOM 76 CE1 HIS A 1 6.802 2.436 -5.388 0.00 0.00 +0.196 A ATOM 77 NE2 HIS A 1 7.761 2.940 -4.650 0.00 0.00 -0.244 NA ATOM 78 CD2 HIS A 1 8.251 1.893 -3.916 0.00 0.00 +0.133 A ENDBRANCH 72 73 ENDBRANCH 55 72 ENDBRANCH 52 55 ENDBRANCH 50 51 BRANCH 50 79 ATOM 79 CB HIS A 1 3.996 1.441 -0.125 0.00 0.00 +0.015 C ATOM 80 CG2 HIS A 1 3.173 2.679 -0.512 0.00 0.00 +0.010 C BRANCH 79 82 ATOM 81 CD1 HIS A 1 4.796 0.127 1.942 0.00 0.00 +0.004 C ATOM 82 CG1 HIS A 1 3.896 1.226 1.401 0.00 0.00 +0.002 C ENDBRANCH 79 82 ENDBRANCH 50 79 ENDBRANCH 46 50 ENDBRANCH 45 48 ENDBRANCH 1 45 TORSDOF 32