REMARK Name = BDB044575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N PRO A 1 -1.741 -1.039 2.453 0.00 0.00 -0.302 N ATOM 2 H PRO A 1 -2.429 -0.848 1.721 0.00 0.00 +0.150 HD ATOM 3 C PRO A 1 -1.402 -2.366 2.587 0.00 0.00 +0.234 C ATOM 4 O PRO A 1 -0.979 -2.832 3.644 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 CA PRO A 1 -1.698 -3.238 1.331 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N PRO A 1 -1.390 -2.541 0.072 0.00 0.00 -0.302 N ATOM 7 H PRO A 1 -0.823 -3.060 -0.595 0.00 0.00 +0.150 HD ATOM 8 C PRO A 1 -2.227 -1.595 -0.483 0.00 0.00 +0.234 C ATOM 9 O PRO A 1 -3.130 -1.087 0.183 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 CA PRO A 1 -2.054 -1.323 -1.994 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N PRO A 1 -0.645 -1.462 -2.433 0.00 0.00 -0.302 N ATOM 12 H PRO A 1 -0.027 -0.687 -2.214 0.00 0.00 +0.150 HD ATOM 13 C PRO A 1 -0.054 -2.668 -2.720 0.00 0.00 +0.234 C ATOM 14 O PRO A 1 -0.646 -3.735 -2.554 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 CA PRO A 1 1.400 -2.645 -3.214 0.00 0.00 +0.162 C ATOM 16 N PRO A 1 2.428 -2.210 -2.263 0.00 0.00 -0.288 N ATOM 17 C PRO A 1 2.552 -2.805 -1.019 0.00 0.00 +0.237 C ATOM 18 O PRO A 1 1.575 -3.328 -0.469 0.00 0.00 -0.274 OA ATOM 19 CD PRO A 1 3.413 -1.354 -2.920 0.00 0.00 +0.109 C ATOM 20 CG PRO A 1 3.049 -1.361 -4.397 0.00 0.00 +0.021 C ATOM 21 CB PRO A 1 1.577 -1.724 -4.424 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 CA PRO A 1 3.965 -2.938 -0.402 0.00 0.00 +0.165 C BRANCH 22 23 ATOM 23 N PRO A 1 4.020 -2.681 1.040 0.00 0.00 -0.302 N ATOM 24 H PRO A 1 3.300 -3.093 1.621 0.00 0.00 +0.150 HD ATOM 25 C PRO A 1 5.256 -2.496 1.630 0.00 0.00 +0.231 C ATOM 26 O PRO A 1 6.280 -2.368 0.954 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 CA PRO A 1 5.293 -2.508 3.166 0.00 0.00 +0.140 C ATOM 28 N PRO A 1 4.759 -3.772 3.707 0.00 0.00 -0.306 NA ATOM 29 H PRO A 1 4.527 -4.467 2.994 0.00 0.00 +0.123 HD ATOM 30 CD PRO A 1 3.646 -3.485 4.602 0.00 0.00 +0.081 C ATOM 31 CG PRO A 1 3.831 -2.039 5.010 0.00 0.00 +0.017 C ATOM 32 CB PRO A 1 4.488 -1.390 3.808 0.00 0.00 +0.029 C ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 33 ATOM 33 CB PRO A 1 4.490 -4.359 -0.762 0.00 0.00 +0.086 C BRANCH 33 34 ATOM 34 CG PRO A 1 3.970 -5.436 0.147 0.00 0.00 +0.038 A ATOM 35 ND1 PRO A 1 2.648 -5.812 0.220 0.00 0.00 -0.348 N ATOM 36 HD1 PRO A 1 1.873 -5.357 -0.254 0.00 0.00 +0.166 HD ATOM 37 CE1 PRO A 1 2.525 -6.683 1.262 0.00 0.00 +0.196 A ATOM 38 NE2 PRO A 1 3.683 -6.915 1.830 0.00 0.00 -0.244 NA ATOM 39 CD2 PRO A 1 4.598 -6.204 1.101 0.00 0.00 +0.133 A ENDBRANCH 33 34 ENDBRANCH 22 33 ENDBRANCH 17 22 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 40 ATOM 40 CB PRO A 1 -3.036 -2.202 -2.801 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 CG PRO A 1 -4.466 -1.703 -2.795 0.00 0.00 -0.045 A ATOM 42 CD2 PRO A 1 -5.358 -2.092 -1.784 0.00 0.00 +0.004 A ATOM 43 CE2 PRO A 1 -6.667 -1.616 -1.772 0.00 0.00 +0.000 A ATOM 44 CZ PRO A 1 -7.105 -0.750 -2.774 0.00 0.00 +0.000 A ATOM 45 CE1 PRO A 1 -6.233 -0.375 -3.793 0.00 0.00 +0.000 A ATOM 46 CD1 PRO A 1 -4.920 -0.846 -3.804 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 10 40 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 47 ATOM 47 CB PRO A 1 -0.894 -4.553 1.403 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 CG PRO A 1 -1.565 -5.614 2.200 0.00 0.00 +0.038 A ATOM 49 ND1 PRO A 1 -1.585 -5.615 3.572 0.00 0.00 -0.348 N ATOM 50 HD1 PRO A 1 -1.231 -4.876 4.171 0.00 0.00 +0.166 HD ATOM 51 CE1 PRO A 1 -2.256 -6.737 3.969 0.00 0.00 +0.196 A ATOM 52 NE2 PRO A 1 -2.653 -7.450 2.943 0.00 0.00 -0.244 NA ATOM 53 CD2 PRO A 1 -2.241 -6.756 1.837 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 5 47 ENDBRANCH 3 5 BRANCH 1 54 ATOM 54 CA PRO A 1 -1.663 -0.051 3.530 0.00 0.00 +0.163 C BRANCH 54 57 ATOM 55 N PRO A 1 -1.956 1.586 1.723 0.00 0.00 -0.302 N ATOM 56 H PRO A 1 -1.361 0.942 1.213 0.00 0.00 +0.150 HD ATOM 57 C PRO A 1 -2.275 1.277 3.027 0.00 0.00 +0.234 C ATOM 58 O PRO A 1 -2.908 2.036 3.755 0.00 0.00 -0.274 OA BRANCH 55 59 ATOM 59 CA PRO A 1 -2.424 2.771 1.012 0.00 0.00 +0.163 C BRANCH 59 62 ATOM 60 N PRO A 1 -2.569 3.405 -1.382 0.00 0.00 -0.302 N ATOM 61 H PRO A 1 -3.164 4.149 -1.033 0.00 0.00 +0.150 HD ATOM 62 C PRO A 1 -1.960 2.590 -0.456 0.00 0.00 +0.234 C ATOM 63 O PRO A 1 -1.020 1.851 -0.757 0.00 0.00 -0.274 OA BRANCH 60 64 ATOM 64 CA PRO A 1 -2.162 3.478 -2.792 0.00 0.00 +0.161 C BRANCH 64 65 ATOM 65 C PRO A 1 -0.818 4.242 -2.995 0.00 0.00 +0.234 C ATOM 66 N PRO A 1 0.220 3.775 -2.218 0.00 0.00 -0.301 N ATOM 67 H PRO A 1 0.064 2.882 -1.740 0.00 0.00 +0.150 HD ATOM 68 O PRO A 1 -0.644 5.122 -3.833 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 CA PRO A 1 1.617 4.180 -2.421 0.00 0.00 +0.186 C BRANCH 69 70 ATOM 70 C PRO A 1 2.444 2.879 -2.505 0.00 0.00 +0.326 C ATOM 71 O PRO A 1 1.954 1.774 -2.744 0.00 0.00 -0.249 OA BRANCH 70 72 ATOM 72 OXT PRO A 1 3.784 3.010 -2.370 0.00 0.00 -0.479 OA ATOM 73 HXT PRO A 1 4.124 3.921 -2.396 0.00 0.00 +0.295 HD ENDBRANCH 70 72 ENDBRANCH 69 70 BRANCH 69 74 ATOM 74 CB PRO A 1 2.022 5.112 -1.265 0.00 0.00 +0.069 C BRANCH 74 75 ATOM 75 CG PRO A 1 3.291 5.925 -1.448 0.00 0.00 -0.045 A ATOM 76 CD2 PRO A 1 4.188 6.061 -0.374 0.00 0.00 +0.007 A ATOM 77 CE2 PRO A 1 5.353 6.824 -0.508 0.00 0.00 +0.045 A ATOM 78 CZ PRO A 1 5.621 7.459 -1.716 0.00 0.00 +0.117 A ATOM 79 CE1 PRO A 1 4.742 7.345 -2.782 0.00 0.00 +0.045 A ATOM 80 CD1 PRO A 1 3.572 6.594 -2.647 0.00 0.00 +0.007 A BRANCH 78 81 ATOM 81 OH PRO A 1 6.737 8.218 -1.890 0.00 0.00 -0.507 OA ATOM 82 HH PRO A 1 7.268 8.186 -1.076 0.00 0.00 +0.292 HD ENDBRANCH 78 81 ENDBRANCH 74 75 ENDBRANCH 69 74 ENDBRANCH 66 69 ENDBRANCH 64 65 BRANCH 64 84 ATOM 83 CG1 PRO A 1 -4.494 3.108 -3.713 0.00 0.00 +0.009 C ATOM 84 CB PRO A 1 -3.293 4.054 -3.682 0.00 0.00 +0.012 C ATOM 85 CG2 PRO A 1 -3.764 5.453 -3.276 0.00 0.00 +0.009 C ENDBRANCH 64 84 ENDBRANCH 60 64 ENDBRANCH 59 62 BRANCH 59 86 ATOM 86 CB PRO A 1 -1.831 4.069 1.596 0.00 0.00 +0.067 C BRANCH 86 87 ATOM 87 CG PRO A 1 -2.526 5.326 1.127 0.00 0.00 -0.045 A ATOM 88 CD2 PRO A 1 -3.827 5.628 1.566 0.00 0.00 +0.004 A ATOM 89 CE2 PRO A 1 -4.479 6.775 1.103 0.00 0.00 +0.000 A ATOM 90 CZ PRO A 1 -3.841 7.627 0.204 0.00 0.00 +0.000 A ATOM 91 CE1 PRO A 1 -2.555 7.336 -0.239 0.00 0.00 +0.000 A ATOM 92 CD1 PRO A 1 -1.897 6.197 0.228 0.00 0.00 +0.004 A ENDBRANCH 86 87 ENDBRANCH 59 86 ENDBRANCH 55 59 ENDBRANCH 54 57 BRANCH 54 93 ATOM 93 CB PRO A 1 -0.237 0.182 4.077 0.00 0.00 +0.067 C BRANCH 93 94 ATOM 94 CG PRO A 1 0.760 0.791 3.109 0.00 0.00 -0.045 A ATOM 95 CD2 PRO A 1 1.269 0.059 2.029 0.00 0.00 +0.004 A ATOM 96 CE2 PRO A 1 2.181 0.642 1.143 0.00 0.00 +0.000 A ATOM 97 CZ PRO A 1 2.602 1.956 1.339 0.00 0.00 +0.000 A ATOM 98 CE1 PRO A 1 2.110 2.695 2.405 0.00 0.00 +0.000 A ATOM 99 CD1 PRO A 1 1.193 2.114 3.288 0.00 0.00 +0.004 A ENDBRANCH 93 94 ENDBRANCH 54 93 ENDBRANCH 1 54 TORSDOF 31