REMARK Name = BDB060216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 3 -0.161 -1.719 -0.158 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C UNK A 3 0.902 0.324 -1.097 0.00 0.00 +0.234 C ATOM 3 N UNK A 3 0.912 -0.721 -0.205 0.00 0.00 -0.300 N ATOM 4 H UNK A 3 1.374 -0.569 0.689 0.00 0.00 +0.150 HD ATOM 5 O UNK A 3 0.158 0.350 -2.079 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C UNK A 3 1.985 1.386 -0.826 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C UNK A 3 4.206 0.469 -0.201 0.00 0.00 +0.236 C ATOM 8 N UNK A 3 3.269 0.770 -1.160 0.00 0.00 -0.302 N ATOM 9 H UNK A 3 3.389 0.416 -2.104 0.00 0.00 +0.150 HD ATOM 10 O UNK A 3 4.052 0.720 0.992 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C UNK A 3 5.490 -0.172 -0.733 0.00 0.00 +0.184 C BRANCH 11 13 ATOM 12 C ASP A 2 7.873 0.110 -0.144 0.00 0.00 +0.235 C ATOM 13 N UNK A 3 6.554 0.110 0.231 0.00 0.00 -0.301 N ATOM 14 H UNK A 3 6.252 0.476 1.133 0.00 0.00 +0.150 HD ATOM 15 O ASP A 2 8.231 -0.386 -1.214 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 CA ASP A 2 8.870 0.715 0.867 0.00 0.00 +0.169 C BRANCH 16 18 ATOM 17 C LEU A 1 11.354 0.760 0.890 0.00 0.00 +0.234 C ATOM 18 N ASP A 2 10.168 0.792 0.197 0.00 0.00 -0.302 N ATOM 19 H ASP A 2 10.165 0.705 -0.819 0.00 0.00 +0.150 HD ATOM 20 O LEU A 1 11.401 0.780 2.119 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 CA LEU A 1 12.624 0.699 0.018 0.00 0.00 +0.159 C BRANCH 21 24 ATOM 22 C UNK A 0 16.051 1.385 1.499 0.00 0.00 +0.109 C ATOM 23 C UNK A 0 15.004 1.256 0.426 0.00 0.00 +0.211 C ATOM 24 N LEU A 1 13.786 0.831 0.886 0.00 0.00 -0.304 N ATOM 25 H LEU A 1 13.611 0.768 1.885 0.00 0.00 +0.149 HD ATOM 26 O UNK A 0 15.227 1.528 -0.748 0.00 0.00 -0.276 OA ENDBRANCH 21 24 BRANCH 21 27 ATOM 27 CB LEU A 1 12.677 -0.560 -0.868 0.00 0.00 +0.034 C BRANCH 27 28 ATOM 28 CG LEU A 1 12.417 -1.914 -0.167 0.00 0.00 -0.015 C ATOM 29 CD2 LEU A 1 13.475 -2.277 0.875 0.00 0.00 +0.007 C ATOM 30 CD1 LEU A 1 12.345 -3.022 -1.223 0.00 0.00 +0.007 C ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 31 ATOM 31 CB ASP A 2 8.452 2.067 1.447 0.00 0.00 +0.152 C BRANCH 31 32 ATOM 32 CG ASP A 2 7.667 2.903 0.477 0.00 0.00 +0.307 C ATOM 33 OD1 ASP A 2 7.915 3.078 -0.703 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 OD2 ASP A 2 6.580 3.448 1.055 0.00 0.00 -0.481 OA ATOM 35 HD2 ASP A 2 6.097 3.931 0.341 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 16 31 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 36 ATOM 36 C UNK A 3 5.299 -1.671 -0.976 0.00 0.00 +0.187 C BRANCH 36 37 ATOM 37 O UNK A 3 6.204 -2.148 -1.972 0.00 0.00 -0.393 OA ATOM 38 H UNK A 3 7.083 -1.745 -1.789 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 11 36 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 39 ATOM 39 C UNK A 3 1.766 2.655 -1.662 0.00 0.00 +0.043 C BRANCH 39 40 ATOM 40 C UNK A 3 2.862 3.712 -1.476 0.00 0.00 +0.123 C BRANCH 40 41 ATOM 41 C UNK A 3 2.976 4.173 -0.048 0.00 0.00 +0.305 C ATOM 42 O UNK A 3 2.071 4.240 0.765 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O UNK A 3 4.230 4.541 0.285 0.00 0.00 -0.481 OA ATOM 44 H UNK A 3 4.123 4.797 1.231 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 6 39 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 45 ATOM 45 C UNK A 3 -1.252 -1.233 0.827 0.00 0.00 +0.236 C ATOM 46 N UNK A 3 -2.402 -2.003 0.860 0.00 0.00 -0.305 N ATOM 47 H UNK A 3 -2.620 -2.600 0.071 0.00 0.00 +0.149 HD ATOM 48 O UNK A 3 -1.109 -0.246 1.547 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C UNK A 3 -3.428 -1.764 1.865 0.00 0.00 +0.200 C BRANCH 49 50 ATOM 50 C UNK A 3 -4.543 -0.790 1.468 0.00 0.00 +0.231 C ATOM 51 N UNK A 3 -4.754 -0.643 0.108 0.00 0.00 -0.303 N ATOM 52 H UNK A 3 -3.909 -0.807 -0.438 0.00 0.00 +0.149 HD ATOM 53 O UNK A 3 -5.302 -0.301 2.301 0.00 0.00 -0.274 OA BRANCH 51 54 ATOM 54 C UNK A 3 -5.596 0.469 -0.359 0.00 0.00 +0.159 C BRANCH 54 55 ATOM 55 C UNK A 3 -7.077 0.275 0.038 0.00 0.00 +0.234 C ATOM 56 N UNK A 3 -7.513 -1.032 0.019 0.00 0.00 -0.302 N ATOM 57 H UNK A 3 -6.771 -1.720 0.090 0.00 0.00 +0.150 HD ATOM 58 O UNK A 3 -7.850 1.223 0.175 0.00 0.00 -0.274 OA BRANCH 56 59 ATOM 59 C UNK A 3 -8.853 -1.451 0.461 0.00 0.00 +0.163 C BRANCH 59 60 ATOM 60 C UNK A 3 -9.924 -1.093 -0.597 0.00 0.00 +0.234 C ATOM 61 N UNK A 3 -10.107 0.247 -0.848 0.00 0.00 -0.302 N ATOM 62 H UNK A 3 -9.376 0.875 -0.506 0.00 0.00 +0.150 HD ATOM 63 O UNK A 3 -10.560 -1.958 -1.202 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C UNK A 3 -10.956 0.743 -1.926 0.00 0.00 +0.159 C BRANCH 64 65 ATOM 65 C UNK A 3 -10.178 0.568 -3.251 0.00 0.00 +0.231 C ATOM 66 O UNK A 3 -9.625 1.473 -3.866 0.00 0.00 -0.274 OA ATOM 67 N UNK A 3 -10.097 -0.723 -3.697 0.00 0.00 -0.328 N ATOM 68 H UNK A 3 -9.523 -0.920 -4.503 0.00 0.00 +0.145 HD ATOM 69 H UNK A 3 -10.371 -1.492 -3.085 0.00 0.00 +0.145 HD ENDBRANCH 64 65 BRANCH 64 70 ATOM 70 C UNK A 3 -11.331 2.224 -1.725 0.00 0.00 +0.034 C BRANCH 70 71 ATOM 71 C UNK A 3 -12.441 2.490 -0.687 0.00 0.00 -0.015 C ATOM 72 C UNK A 3 -12.841 3.969 -0.726 0.00 0.00 +0.007 C ATOM 73 C UNK A 3 -12.037 2.115 0.738 0.00 0.00 +0.007 C ENDBRANCH 70 71 ENDBRANCH 64 70 ENDBRANCH 61 64 ENDBRANCH 59 60 BRANCH 59 74 ATOM 74 C UNK A 3 -9.217 -0.949 1.869 0.00 0.00 +0.067 C BRANCH 74 75 ATOM 75 C UNK A 3 -10.110 -1.930 2.598 0.00 0.00 -0.045 A ATOM 76 C UNK A 3 -11.500 -1.895 2.433 0.00 0.00 +0.004 A ATOM 77 C UNK A 3 -12.313 -2.820 3.090 0.00 0.00 +0.000 A ATOM 78 C UNK A 3 -11.746 -3.792 3.912 0.00 0.00 +0.000 A ATOM 79 C UNK A 3 -10.363 -3.841 4.077 0.00 0.00 +0.000 A ATOM 80 C UNK A 3 -9.550 -2.914 3.422 0.00 0.00 +0.004 A ENDBRANCH 74 75 ENDBRANCH 59 74 ENDBRANCH 56 59 ENDBRANCH 54 55 BRANCH 54 81 ATOM 81 C UNK A 3 -5.556 0.599 -1.897 0.00 0.00 +0.043 C BRANCH 81 82 ATOM 82 C UNK A 3 -4.355 1.389 -2.419 0.00 0.00 +0.123 C BRANCH 82 83 ATOM 83 C UNK A 3 -3.057 0.634 -2.336 0.00 0.00 +0.305 C ATOM 84 O UNK A 3 -2.889 -0.470 -1.836 0.00 0.00 -0.251 OA BRANCH 83 85 ATOM 85 O UNK A 3 -2.047 1.343 -2.867 0.00 0.00 -0.481 OA ATOM 86 H UNK A 3 -1.212 0.833 -2.690 0.00 0.00 +0.295 HD ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 54 81 ENDBRANCH 51 54 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 1 45 BRANCH 1 87 ATOM 87 C UNK A 3 0.399 -3.086 0.299 0.00 0.00 +0.141 C ATOM 88 C UNK A 3 1.239 -3.741 -0.791 0.00 0.00 +0.040 C BRANCH 87 89 ATOM 89 O UNK A 3 1.228 -2.903 1.455 0.00 0.00 -0.390 OA ATOM 90 H UNK A 3 1.561 -3.776 1.734 0.00 0.00 +0.210 HD ENDBRANCH 87 89 ENDBRANCH 1 87 TORSDOF 39