REMARK Name = BDB043656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -0.059 -1.222 -0.018 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 0 -1.267 -1.982 -0.360 0.00 0.00 -0.308 N ATOM 3 H UNK A 0 -1.164 -2.716 -1.048 0.00 0.00 +0.149 HD ATOM 4 C UNK A 0 -2.522 -1.432 -0.159 0.00 0.00 +0.234 C ATOM 5 O UNK A 0 -2.670 -0.366 0.436 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C UNK A 0 -3.703 -2.280 -0.686 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N UNK A 0 -4.966 -1.784 -0.130 0.00 0.00 -0.302 N ATOM 8 H UNK A 0 -5.107 -1.963 0.856 0.00 0.00 +0.150 HD ATOM 9 C UNK A 0 -5.601 -0.651 -0.609 0.00 0.00 +0.234 C ATOM 10 O UNK A 0 -5.228 -0.028 -1.601 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 0 -6.892 -0.292 0.153 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N UNK A 0 -7.214 1.097 -0.127 0.00 0.00 -0.269 N ATOM 13 H UNK A 0 -7.098 1.447 -1.069 0.00 0.00 +0.153 HD ATOM 14 C UNK A 0 -7.392 2.024 0.850 0.00 0.00 +0.401 C ATOM 15 O UNK A 0 -7.361 1.793 2.048 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O UNK A 0 -7.606 3.226 0.273 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C UNK A 0 -7.870 4.402 1.078 0.00 0.00 +0.107 C ATOM 18 C UNK A 0 -8.117 5.522 0.055 0.00 0.00 +0.055 C ATOM 19 C UNK A 0 -6.654 4.771 1.934 0.00 0.00 +0.055 C ATOM 20 C UNK A 0 -9.139 4.232 1.924 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C UNK A 0 -8.006 -1.250 -0.308 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C UNK A 0 -9.375 -1.026 0.297 0.00 0.00 -0.045 A ATOM 23 C UNK A 0 -9.556 -0.835 1.673 0.00 0.00 +0.004 A ATOM 24 C UNK A 0 -10.834 -0.650 2.203 0.00 0.00 +0.000 A ATOM 25 C UNK A 0 -11.948 -0.670 1.368 0.00 0.00 +0.000 A ATOM 26 C UNK A 0 -11.786 -0.878 0.001 0.00 0.00 +0.000 A ATOM 27 C UNK A 0 -10.509 -1.060 -0.530 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C UNK A 0 -3.660 -2.440 -2.220 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C UNK A 0 -4.792 -3.250 -2.762 0.00 0.00 +0.038 A ATOM 30 N UNK A 0 -4.815 -4.623 -2.794 0.00 0.00 -0.348 N ATOM 31 H UNK A 0 -4.095 -5.249 -2.464 0.00 0.00 +0.166 HD ATOM 32 C UNK A 0 -6.006 -5.004 -3.344 0.00 0.00 +0.196 A ATOM 33 N UNK A 0 -6.740 -3.965 -3.671 0.00 0.00 -0.244 NA ATOM 34 C UNK A 0 -5.987 -2.871 -3.337 0.00 0.00 +0.133 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C UNK A 0 0.342 -0.309 -1.225 0.00 0.00 +0.135 C BRANCH 35 36 ATOM 36 O UNK A 0 -0.803 0.401 -1.716 0.00 0.00 -0.390 OA ATOM 37 H UNK A 0 -1.338 0.684 -0.945 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C UNK A 0 1.416 0.738 -0.876 0.00 0.00 +0.046 C BRANCH 38 39 ATOM 39 C UNK A 0 2.825 0.386 -1.415 0.00 0.00 +0.080 C BRANCH 39 42 ATOM 40 N HIS A 1 5.117 0.164 -0.605 0.00 0.00 -0.304 N ATOM 41 H HIS A 1 5.270 -0.395 -1.439 0.00 0.00 +0.149 HD ATOM 42 C UNK A 0 3.905 0.777 -0.397 0.00 0.00 +0.217 C ATOM 43 O UNK A 0 3.715 1.562 0.527 0.00 0.00 -0.275 OA BRANCH 40 44 ATOM 44 CA HIS A 1 6.279 0.412 0.247 0.00 0.00 +0.162 C BRANCH 44 45 ATOM 45 C HIS A 1 7.482 0.620 -0.693 0.00 0.00 +0.234 C ATOM 46 N HIS A 1 8.520 1.357 -0.191 0.00 0.00 -0.301 N ATOM 47 H HIS A 1 8.490 1.658 0.779 0.00 0.00 +0.150 HD ATOM 48 O HIS A 1 7.558 0.116 -1.817 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 CA HIS A 1 9.684 1.764 -0.991 0.00 0.00 +0.187 C BRANCH 49 50 ATOM 50 C HIS A 1 10.678 0.610 -1.246 0.00 0.00 +0.326 C ATOM 51 O HIS A 1 11.887 0.684 -1.058 0.00 0.00 -0.249 OA BRANCH 50 52 ATOM 52 OXT HIS A 1 10.112 -0.500 -1.784 0.00 0.00 -0.479 OA ATOM 53 HXT HIS A 1 9.147 -0.386 -1.970 0.00 0.00 +0.295 HD ENDBRANCH 50 52 ENDBRANCH 49 50 BRANCH 49 54 ATOM 54 CB HIS A 1 10.389 2.997 -0.386 0.00 0.00 +0.088 C BRANCH 54 55 ATOM 55 CG HIS A 1 10.801 2.818 1.040 0.00 0.00 +0.038 A ATOM 56 ND1 HIS A 1 11.887 2.063 1.415 0.00 0.00 -0.348 N ATOM 57 HD1 HIS A 1 12.510 1.558 0.793 0.00 0.00 +0.166 HD ATOM 58 CE1 HIS A 1 11.964 2.104 2.778 0.00 0.00 +0.196 A ATOM 59 NE2 HIS A 1 10.998 2.826 3.292 0.00 0.00 -0.244 NA ATOM 60 CD2 HIS A 1 10.289 3.307 2.223 0.00 0.00 +0.133 A ENDBRANCH 54 55 ENDBRANCH 49 54 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 61 ATOM 61 CB HIS A 1 6.462 -0.733 1.273 0.00 0.00 +0.015 C ATOM 62 CG2 HIS A 1 6.824 -2.064 0.599 0.00 0.00 +0.010 C BRANCH 61 64 ATOM 63 CD1 HIS A 1 7.444 -1.300 3.569 0.00 0.00 +0.004 C ATOM 64 CG1 HIS A 1 7.482 -0.361 2.369 0.00 0.00 +0.002 C ENDBRANCH 61 64 ENDBRANCH 44 61 ENDBRANCH 40 44 ENDBRANCH 39 42 BRANCH 39 65 ATOM 65 C UNK A 0 3.167 0.979 -2.813 0.00 0.00 -0.005 C ATOM 66 C UNK A 0 3.082 2.509 -2.881 0.00 0.00 +0.008 C ATOM 67 C UNK A 0 2.313 0.363 -3.925 0.00 0.00 +0.008 C ENDBRANCH 39 65 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 1 35 BRANCH 1 68 ATOM 68 C UNK A 0 1.086 -2.172 0.392 0.00 0.00 +0.028 C BRANCH 68 69 ATOM 69 C UNK A 0 0.915 -2.853 1.771 0.00 0.00 -0.015 C ATOM 70 C UNK A 0 2.228 -3.546 2.160 0.00 0.00 +0.007 C ATOM 71 C UNK A 0 -0.225 -3.872 1.815 0.00 0.00 +0.007 C ENDBRANCH 68 69 ENDBRANCH 1 68 TORSDOF 28