REMARK Name = BDB044355 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 1.012 -1.132 2.237 0.00 0.00 -0.309 N ATOM 2 H UNK A 0 1.598 -1.720 2.823 0.00 0.00 +0.149 HD ATOM 3 C UNK A 0 1.652 -0.269 1.376 0.00 0.00 +0.234 C ATOM 4 O UNK A 0 1.076 0.325 0.465 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 0 3.165 -0.107 1.634 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N UNK A 0 3.689 0.781 0.595 0.00 0.00 -0.302 N ATOM 7 H UNK A 0 3.084 1.547 0.314 0.00 0.00 +0.150 HD ATOM 8 C UNK A 0 4.785 0.476 -0.175 0.00 0.00 +0.234 C ATOM 9 O UNK A 0 5.380 -0.595 -0.101 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C UNK A 0 5.231 1.629 -1.096 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N UNK A 0 6.688 1.667 -1.158 0.00 0.00 -0.302 N ATOM 12 H UNK A 0 7.137 0.920 -1.678 0.00 0.00 +0.150 HD ATOM 13 C UNK A 0 7.407 2.078 -0.050 0.00 0.00 +0.234 C ATOM 14 O UNK A 0 6.865 2.593 0.929 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C UNK A 0 8.937 1.977 -0.178 0.00 0.00 +0.162 C ATOM 16 N UNK A 0 9.352 0.943 -1.129 0.00 0.00 -0.289 N ATOM 17 C UNK A 0 9.383 -0.385 -0.742 0.00 0.00 +0.233 C ATOM 18 O UNK A 0 8.921 -0.729 0.349 0.00 0.00 -0.274 OA ATOM 19 C UNK A 0 9.993 1.519 -2.303 0.00 0.00 +0.108 C ATOM 20 C UNK A 0 9.624 2.993 -2.249 0.00 0.00 +0.021 C ATOM 21 C UNK A 0 9.526 3.268 -0.752 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 C UNK A 0 9.994 -1.403 -1.742 0.00 0.00 +0.144 C BRANCH 22 23 ATOM 23 N UNK A 0 9.103 -1.506 -2.920 0.00 0.00 -0.320 NA ATOM 24 H UNK A 0 8.176 -1.811 -2.609 0.00 0.00 +0.119 HD ATOM 25 H UNK A 0 9.444 -2.246 -3.534 0.00 0.00 +0.119 HD ENDBRANCH 22 23 BRANCH 22 26 ATOM 26 C UNK A 0 10.205 -2.785 -1.096 0.00 0.00 +0.082 C BRANCH 26 27 ATOM 27 C UNK A 0 11.242 -2.772 -0.024 0.00 0.00 +0.037 A ATOM 28 N UNK A 0 10.928 -2.576 1.300 0.00 0.00 -0.348 N ATOM 29 H UNK A 0 10.005 -2.392 1.673 0.00 0.00 +0.166 HD ATOM 30 C UNK A 0 12.096 -2.607 2.006 0.00 0.00 +0.196 A ATOM 31 N UNK A 0 13.131 -2.791 1.220 0.00 0.00 -0.244 NA ATOM 32 C UNK A 0 12.611 -2.905 -0.044 0.00 0.00 +0.133 A ENDBRANCH 26 27 ENDBRANCH 22 26 ENDBRANCH 17 22 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 33 ATOM 33 C UNK A 0 4.552 1.557 -2.472 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 C UNK A 0 5.036 0.455 -3.382 0.00 0.00 -0.045 A ATOM 35 C UNK A 0 6.068 0.698 -4.299 0.00 0.00 +0.004 A ATOM 36 C UNK A 0 6.525 -0.321 -5.135 0.00 0.00 +0.000 A ATOM 37 C UNK A 0 5.958 -1.592 -5.063 0.00 0.00 +0.000 A ATOM 38 C UNK A 0 4.931 -1.845 -4.156 0.00 0.00 +0.000 A ATOM 39 C UNK A 0 4.468 -0.825 -3.321 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 10 33 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 40 ATOM 40 C UNK A 0 3.440 0.480 3.034 0.00 0.00 +0.086 C BRANCH 40 41 ATOM 41 C UNK A 0 4.807 0.152 3.540 0.00 0.00 +0.038 A ATOM 42 N UNK A 0 5.966 0.619 2.971 0.00 0.00 -0.348 N ATOM 43 H UNK A 0 6.054 1.246 2.179 0.00 0.00 +0.166 HD ATOM 44 C UNK A 0 7.012 0.062 3.651 0.00 0.00 +0.196 A ATOM 45 N UNK A 0 6.598 -0.674 4.656 0.00 0.00 -0.244 NA ATOM 46 C UNK A 0 5.230 -0.625 4.600 0.00 0.00 +0.133 A ENDBRANCH 40 41 ENDBRANCH 5 40 ENDBRANCH 3 5 BRANCH 1 47 ATOM 47 C UNK A 0 -0.390 -1.566 2.055 0.00 0.00 +0.091 C BRANCH 47 48 ATOM 48 C UNK A 0 -0.687 -2.690 3.084 0.00 0.00 +0.058 C BRANCH 48 49 ATOM 49 C UNK A 0 -1.872 -3.576 2.792 0.00 0.00 -0.046 A ATOM 50 C UNK A 0 -3.027 -3.493 3.584 0.00 0.00 +0.004 A ATOM 51 C UNK A 0 -4.128 -4.310 3.325 0.00 0.00 +0.000 A ATOM 52 C UNK A 0 -4.080 -5.227 2.276 0.00 0.00 +0.000 A ATOM 53 C UNK A 0 -2.935 -5.327 1.486 0.00 0.00 +0.000 A ATOM 54 C UNK A 0 -1.834 -4.506 1.742 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 47 48 BRANCH 47 55 ATOM 55 C UNK A 0 -1.389 -0.370 2.164 0.00 0.00 +0.104 C BRANCH 55 56 ATOM 56 N PHE A 1 -2.766 -0.713 1.827 0.00 0.00 -0.304 NA ATOM 57 H PHE A 1 -2.829 -1.363 1.042 0.00 0.00 +0.123 HD BRANCH 56 58 ATOM 58 CA PHE A 1 -3.656 0.445 1.584 0.00 0.00 +0.145 C BRANCH 58 61 ATOM 59 N PHE A 1 -6.070 0.797 2.002 0.00 0.00 -0.302 N ATOM 60 H PHE A 1 -5.861 1.781 1.869 0.00 0.00 +0.150 HD ATOM 61 C PHE A 1 -5.117 -0.088 1.546 0.00 0.00 +0.231 C ATOM 62 O PHE A 1 -5.410 -1.211 1.133 0.00 0.00 -0.274 OA BRANCH 59 63 ATOM 63 CA PHE A 1 -7.486 0.424 1.993 0.00 0.00 +0.161 C BRANCH 63 64 ATOM 64 C PHE A 1 -8.085 0.699 0.590 0.00 0.00 +0.234 C ATOM 65 N PHE A 1 -9.083 -0.171 0.203 0.00 0.00 -0.301 N ATOM 66 H PHE A 1 -9.527 -0.724 0.925 0.00 0.00 +0.150 HD ATOM 67 O PHE A 1 -7.725 1.637 -0.117 0.00 0.00 -0.274 OA BRANCH 65 68 ATOM 68 CA PHE A 1 -9.852 0.060 -1.027 0.00 0.00 +0.186 C BRANCH 68 69 ATOM 69 C PHE A 1 -11.072 0.906 -0.659 0.00 0.00 +0.326 C ATOM 70 O PHE A 1 -11.753 0.785 0.351 0.00 0.00 -0.249 OA BRANCH 69 71 ATOM 71 OXT PHE A 1 -11.381 1.832 -1.585 0.00 0.00 -0.479 OA ATOM 72 HXT PHE A 1 -12.172 2.290 -1.234 0.00 0.00 +0.295 HD ENDBRANCH 69 71 ENDBRANCH 68 69 BRANCH 68 73 ATOM 73 CB PHE A 1 -10.312 -1.273 -1.635 0.00 0.00 +0.069 C BRANCH 73 74 ATOM 74 CG PHE A 1 -10.883 -1.133 -3.027 0.00 0.00 -0.045 A ATOM 75 CD2 PHE A 1 -10.037 -0.896 -4.119 0.00 0.00 +0.007 A ATOM 76 CE2 PHE A 1 -10.560 -0.749 -5.405 0.00 0.00 +0.045 A ATOM 77 CZ PHE A 1 -11.935 -0.851 -5.598 0.00 0.00 +0.117 A ATOM 78 CE1 PHE A 1 -12.788 -1.095 -4.529 0.00 0.00 +0.045 A ATOM 79 CD1 PHE A 1 -12.264 -1.234 -3.244 0.00 0.00 +0.007 A BRANCH 77 80 ATOM 80 OH PHE A 1 -12.489 -0.724 -6.836 0.00 0.00 -0.507 OA ATOM 81 HH PHE A 1 -11.783 -0.543 -7.477 0.00 0.00 +0.292 HD ENDBRANCH 77 80 ENDBRANCH 73 74 ENDBRANCH 68 73 ENDBRANCH 65 68 ENDBRANCH 63 64 BRANCH 63 83 ATOM 82 CG1 PHE A 1 -8.421 2.649 2.885 0.00 0.00 +0.009 C ATOM 83 CB PHE A 1 -8.236 1.149 3.135 0.00 0.00 +0.012 C ATOM 84 CG2 PHE A 1 -9.588 0.502 3.453 0.00 0.00 +0.009 C ENDBRANCH 63 83 ENDBRANCH 59 63 ENDBRANCH 58 61 BRANCH 58 85 ATOM 85 CB PHE A 1 -3.371 1.175 0.251 0.00 0.00 +0.063 C BRANCH 85 86 ATOM 86 CG PHE A 1 -3.828 2.617 0.266 0.00 0.00 -0.045 A ATOM 87 CD2 PHE A 1 -4.916 3.026 -0.513 0.00 0.00 +0.004 A ATOM 88 CE2 PHE A 1 -5.366 4.344 -0.459 0.00 0.00 +0.000 A ATOM 89 CZ PHE A 1 -4.719 5.273 0.351 0.00 0.00 +0.000 A ATOM 90 CE1 PHE A 1 -3.612 4.887 1.104 0.00 0.00 +0.000 A ATOM 91 CD1 PHE A 1 -3.170 3.565 1.064 0.00 0.00 +0.004 A ENDBRANCH 85 86 ENDBRANCH 58 85 ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 47 55 ENDBRANCH 1 47 TORSDOF 31