REMARK Name = BDB055217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HIS A 1 0.183 -1.819 -0.109 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N HIS A 1 1.640 -1.780 -0.116 0.00 0.00 -0.302 N ATOM 3 H HIS A 1 2.082 -1.317 0.671 0.00 0.00 +0.150 HD ATOM 4 C HIS A 1 2.405 -2.426 -1.057 0.00 0.00 +0.234 C ATOM 5 O HIS A 1 1.926 -3.295 -1.787 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 CA HIS A 1 3.911 -2.106 -1.022 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N HIS A 1 4.136 -0.688 -0.706 0.00 0.00 -0.302 N ATOM 8 H HIS A 1 3.406 -0.178 -0.222 0.00 0.00 +0.150 HD ATOM 9 C HIS A 1 5.238 -0.006 -1.179 0.00 0.00 +0.234 C ATOM 10 O HIS A 1 6.080 -0.534 -1.901 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 CA HIS A 1 5.364 1.435 -0.632 0.00 0.00 +0.162 C ATOM 12 N HIS A 1 6.452 2.216 -1.238 0.00 0.00 -0.288 N ATOM 13 C HIS A 1 7.820 2.058 -1.125 0.00 0.00 +0.237 C ATOM 14 O HIS A 1 8.578 2.813 -1.744 0.00 0.00 -0.274 OA ATOM 15 CD HIS A 1 5.920 3.338 -1.993 0.00 0.00 +0.109 C ATOM 16 CG HIS A 1 4.592 3.623 -1.320 0.00 0.00 +0.021 C ATOM 17 CB HIS A 1 4.089 2.233 -0.969 0.00 0.00 +0.033 C BRANCH 13 18 ATOM 18 CA HIS A 1 8.397 0.961 -0.194 0.00 0.00 +0.168 C BRANCH 18 19 ATOM 19 N HIS A 1 9.719 0.578 -0.708 0.00 0.00 -0.269 N ATOM 20 H HIS A 1 9.735 0.083 -1.590 0.00 0.00 +0.153 HD ATOM 21 C UNK A 0 10.873 1.261 -0.481 0.00 0.00 +0.401 C ATOM 22 O UNK A 0 11.057 2.083 0.405 0.00 0.00 -0.226 OA BRANCH 21 23 ATOM 23 O UNK A 0 11.792 0.852 -1.386 0.00 0.00 -0.445 OA BRANCH 23 24 ATOM 24 C UNK A 0 13.122 1.429 -1.402 0.00 0.00 +0.107 C ATOM 25 C UNK A 0 13.879 1.123 -0.105 0.00 0.00 +0.055 C ATOM 26 C UNK A 0 13.070 2.933 -1.697 0.00 0.00 +0.055 C ATOM 27 C UNK A 0 13.839 0.726 -2.564 0.00 0.00 +0.055 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 18 19 BRANCH 18 28 ATOM 28 CB HIS A 1 8.349 1.418 1.275 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 CG HIS A 1 8.961 0.434 2.216 0.00 0.00 +0.038 A ATOM 30 ND1 HIS A 1 10.231 0.603 2.717 0.00 0.00 -0.348 N ATOM 31 HD1 HIS A 1 10.863 1.360 2.479 0.00 0.00 +0.166 HD ATOM 32 CE1 HIS A 1 10.502 -0.461 3.527 0.00 0.00 +0.196 A ATOM 33 NE2 HIS A 1 9.490 -1.295 3.579 0.00 0.00 -0.244 NA ATOM 34 CD2 HIS A 1 8.531 -0.756 2.759 0.00 0.00 +0.133 A ENDBRANCH 28 29 ENDBRANCH 18 28 ENDBRANCH 13 18 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 35 ATOM 35 CB HIS A 1 4.663 -3.048 -0.062 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 CG HIS A 1 4.213 -2.972 1.381 0.00 0.00 -0.045 A ATOM 37 CD2 HIS A 1 3.356 -3.947 1.909 0.00 0.00 +0.004 A ATOM 38 CE2 HIS A 1 2.902 -3.855 3.226 0.00 0.00 +0.000 A ATOM 39 CZ HIS A 1 3.308 -2.795 4.033 0.00 0.00 +0.000 A ATOM 40 CE1 HIS A 1 4.168 -1.825 3.522 0.00 0.00 +0.000 A ATOM 41 CD1 HIS A 1 4.618 -1.912 2.204 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 6 35 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 44 ATOM 42 N HIS A 1 -1.583 -0.147 -0.431 0.00 0.00 -0.307 N ATOM 43 H HIS A 1 -2.184 -0.952 -0.549 0.00 0.00 +0.149 HD ATOM 44 C HIS A 1 -0.294 -0.357 -0.001 0.00 0.00 +0.234 C ATOM 45 O HIS A 1 0.423 0.546 0.432 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 CA HIS A 1 -2.220 1.181 -0.451 0.00 0.00 +0.116 C BRANCH 46 47 ATOM 47 CB HIS A 1 -3.438 1.159 -1.395 0.00 0.00 +0.029 C BRANCH 47 48 ATOM 48 CG HIS A 1 -3.094 1.347 -2.889 0.00 0.00 -0.015 C ATOM 49 CD2 HIS A 1 -2.138 0.291 -3.441 0.00 0.00 +0.007 C ATOM 50 CD1 HIS A 1 -4.384 1.344 -3.712 0.00 0.00 +0.007 C ENDBRANCH 47 48 ENDBRANCH 46 47 BRANCH 46 51 ATOM 51 C HIS A 1 -2.585 1.696 0.993 0.00 0.00 +0.204 C BRANCH 51 52 ATOM 52 O HIS A 1 -1.426 2.295 1.565 0.00 0.00 -0.376 OA ATOM 53 H HIS A 1 -0.708 1.639 1.463 0.00 0.00 +0.212 HD ENDBRANCH 51 52 BRANCH 51 54 ATOM 54 N HIS A 1 -3.043 0.736 1.990 0.00 0.00 -0.279 NA ATOM 55 H HIS A 1 -3.201 1.300 2.827 0.00 0.00 +0.125 HD BRANCH 54 56 ATOM 56 CA HIS A 1 -4.279 -0.015 1.698 0.00 0.00 +0.145 C BRANCH 56 59 ATOM 57 N HIS A 1 -6.377 0.249 0.476 0.00 0.00 -0.302 N ATOM 58 H HIS A 1 -6.388 -0.765 0.521 0.00 0.00 +0.150 HD ATOM 59 C HIS A 1 -5.470 0.889 1.297 0.00 0.00 +0.231 C ATOM 60 O HIS A 1 -5.586 2.060 1.644 0.00 0.00 -0.274 OA BRANCH 57 61 ATOM 61 CA HIS A 1 -7.665 0.859 0.110 0.00 0.00 +0.162 C BRANCH 61 62 ATOM 62 C HIS A 1 -8.736 0.100 0.943 0.00 0.00 +0.234 C ATOM 63 N HIS A 1 -10.046 0.462 0.731 0.00 0.00 -0.301 N ATOM 64 H HIS A 1 -10.283 0.757 -0.210 0.00 0.00 +0.150 HD ATOM 65 O HIS A 1 -8.435 -0.750 1.785 0.00 0.00 -0.274 OA BRANCH 63 66 ATOM 66 CA HIS A 1 -11.116 -0.258 1.425 0.00 0.00 +0.187 C BRANCH 66 67 ATOM 67 C HIS A 1 -11.345 -1.635 0.777 0.00 0.00 +0.326 C ATOM 68 O HIS A 1 -11.217 -1.861 -0.419 0.00 0.00 -0.249 OA BRANCH 67 69 ATOM 69 OXT HIS A 1 -11.730 -2.600 1.648 0.00 0.00 -0.479 OA ATOM 70 HXT HIS A 1 -11.705 -2.341 2.588 0.00 0.00 +0.295 HD ENDBRANCH 67 69 ENDBRANCH 66 67 BRANCH 66 71 ATOM 71 CB HIS A 1 -12.430 0.544 1.467 0.00 0.00 +0.088 C BRANCH 71 72 ATOM 72 CG HIS A 1 -12.795 1.203 0.174 0.00 0.00 +0.038 A ATOM 73 ND1 HIS A 1 -12.842 2.568 0.016 0.00 0.00 -0.348 N ATOM 74 HD1 HIS A 1 -12.672 3.271 0.727 0.00 0.00 +0.166 HD ATOM 75 CE1 HIS A 1 -13.163 2.825 -1.284 0.00 0.00 +0.196 A ATOM 76 NE2 HIS A 1 -13.328 1.716 -1.965 0.00 0.00 -0.244 NA ATOM 77 CD2 HIS A 1 -13.126 0.700 -1.068 0.00 0.00 +0.133 A ENDBRANCH 71 72 ENDBRANCH 66 71 ENDBRANCH 63 66 ENDBRANCH 61 62 BRANCH 61 78 ATOM 78 CB HIS A 1 -7.799 0.833 -1.432 0.00 0.00 +0.015 C ATOM 79 CG2 HIS A 1 -8.265 -0.520 -1.976 0.00 0.00 +0.010 C BRANCH 78 81 ATOM 80 CD1 HIS A 1 -8.556 2.160 -3.487 0.00 0.00 +0.004 C ATOM 81 CG1 HIS A 1 -8.637 2.013 -1.973 0.00 0.00 +0.002 C ENDBRANCH 78 81 ENDBRANCH 61 78 ENDBRANCH 57 61 ENDBRANCH 56 59 BRANCH 56 82 ATOM 82 CB HIS A 1 -4.702 -0.931 2.884 0.00 0.00 +0.009 C ATOM 83 CG2 HIS A 1 -4.993 -0.165 4.183 0.00 0.00 +0.009 C ATOM 84 CG1 HIS A 1 -3.664 -2.025 3.153 0.00 0.00 +0.009 C ENDBRANCH 56 82 ENDBRANCH 54 56 ENDBRANCH 51 54 ENDBRANCH 46 51 ENDBRANCH 42 46 ENDBRANCH 1 44 BRANCH 1 85 ATOM 85 CB HIS A 1 -0.393 -2.645 1.046 0.00 0.00 +0.086 C BRANCH 85 86 ATOM 86 CG HIS A 1 -0.243 -4.130 0.940 0.00 0.00 +0.038 A ATOM 87 ND1 HIS A 1 0.258 -4.811 -0.145 0.00 0.00 -0.348 N ATOM 88 HD1 HIS A 1 0.635 -4.411 -1.002 0.00 0.00 +0.166 HD ATOM 89 CE1 HIS A 1 0.233 -6.146 0.152 0.00 0.00 +0.196 A ATOM 90 NE2 HIS A 1 -0.244 -6.363 1.353 0.00 0.00 -0.244 NA ATOM 91 CD2 HIS A 1 -0.543 -5.124 1.853 0.00 0.00 +0.133 A ENDBRANCH 85 86 ENDBRANCH 1 85 TORSDOF 33