REMARK Name = BDB044298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PRO A 1 0.146 4.019 -1.817 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 N PRO A 1 0.319 2.713 -2.450 0.00 0.00 -0.302 N ATOM 3 H PRO A 1 -0.262 1.954 -2.117 0.00 0.00 +0.150 HD ATOM 4 C PRO A 1 1.445 2.337 -3.158 0.00 0.00 +0.234 C ATOM 5 O PRO A 1 2.320 3.130 -3.486 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 CA PRO A 1 1.541 0.800 -3.326 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N PRO A 1 0.157 0.287 -3.427 0.00 0.00 -0.302 N ATOM 8 H PRO A 1 -0.186 0.438 -4.369 0.00 0.00 +0.150 HD ATOM 9 C PRO A 1 -0.224 -0.972 -3.047 0.00 0.00 +0.234 C ATOM 10 O PRO A 1 -0.707 -1.685 -3.933 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 CA PRO A 1 -0.334 -1.329 -1.546 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N PRO A 1 0.873 -1.093 -0.739 0.00 0.00 -0.302 N ATOM 13 H PRO A 1 1.248 -0.156 -0.678 0.00 0.00 +0.150 HD ATOM 14 C PRO A 1 1.121 -1.867 0.378 0.00 0.00 +0.234 C ATOM 15 O PRO A 1 0.439 -2.856 0.668 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 CA PRO A 1 2.361 -1.475 1.218 0.00 0.00 +0.162 C ATOM 17 N PRO A 1 2.937 -0.136 0.983 0.00 0.00 -0.288 N ATOM 18 C PRO A 1 3.978 -0.010 0.074 0.00 0.00 +0.237 C ATOM 19 O PRO A 1 4.230 -0.926 -0.715 0.00 0.00 -0.274 OA ATOM 20 CD PRO A 1 2.712 0.705 2.151 0.00 0.00 +0.109 C ATOM 21 CG PRO A 1 2.729 -0.284 3.300 0.00 0.00 +0.021 C ATOM 22 CB PRO A 1 2.014 -1.493 2.717 0.00 0.00 +0.033 C BRANCH 18 23 ATOM 23 CA PRO A 1 4.810 1.299 0.056 0.00 0.00 +0.165 C BRANCH 23 24 ATOM 24 N PRO A 1 6.072 1.047 -0.658 0.00 0.00 -0.302 N ATOM 25 H PRO A 1 6.670 0.370 -0.210 0.00 0.00 +0.150 HD ATOM 26 C PRO A 1 6.213 1.056 -2.031 0.00 0.00 +0.231 C ATOM 27 O PRO A 1 5.333 1.441 -2.794 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 CA PRO A 1 7.610 0.634 -2.553 0.00 0.00 +0.140 C ATOM 29 N PRO A 1 8.526 0.121 -1.516 0.00 0.00 -0.306 NA ATOM 30 H PRO A 1 8.527 0.664 -0.659 0.00 0.00 +0.123 HD ATOM 31 CD PRO A 1 8.303 -1.311 -1.365 0.00 0.00 +0.081 C ATOM 32 CG PRO A 1 7.561 -1.755 -2.618 0.00 0.00 +0.017 C ATOM 33 CB PRO A 1 7.534 -0.530 -3.521 0.00 0.00 +0.029 C ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 34 ATOM 34 CB PRO A 1 3.951 2.472 -0.435 0.00 0.00 +0.086 C BRANCH 34 35 ATOM 35 CG PRO A 1 4.700 3.736 -0.672 0.00 0.00 +0.038 A ATOM 36 ND1 PRO A 1 4.984 4.180 -1.940 0.00 0.00 -0.348 N ATOM 37 HD1 PRO A 1 4.736 3.698 -2.801 0.00 0.00 +0.166 HD ATOM 38 CE1 PRO A 1 5.702 5.332 -1.822 0.00 0.00 +0.196 A ATOM 39 NE2 PRO A 1 5.864 5.670 -0.562 0.00 0.00 -0.244 NA ATOM 40 CD2 PRO A 1 5.247 4.684 0.163 0.00 0.00 +0.133 A ENDBRANCH 34 35 ENDBRANCH 23 34 ENDBRANCH 18 23 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 41 ATOM 41 CB PRO A 1 -1.516 -0.570 -0.906 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 CG PRO A 1 -2.848 -0.634 -1.615 0.00 0.00 -0.045 A ATOM 43 CD2 PRO A 1 -3.210 0.333 -2.565 0.00 0.00 +0.004 A ATOM 44 CE2 PRO A 1 -4.455 0.281 -3.191 0.00 0.00 +0.000 A ATOM 45 CZ PRO A 1 -5.356 -0.727 -2.868 0.00 0.00 +0.000 A ATOM 46 CE1 PRO A 1 -5.010 -1.689 -1.922 0.00 0.00 +0.000 A ATOM 47 CD1 PRO A 1 -3.757 -1.650 -1.307 0.00 0.00 +0.004 A ENDBRANCH 41 42 ENDBRANCH 11 41 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 48 ATOM 48 CB PRO A 1 2.396 0.413 -4.543 0.00 0.00 +0.086 C BRANCH 48 49 ATOM 49 CG PRO A 1 2.707 -1.045 -4.590 0.00 0.00 +0.038 A ATOM 50 ND1 PRO A 1 1.929 -1.986 -5.219 0.00 0.00 -0.348 N ATOM 51 HD1 PRO A 1 1.019 -1.841 -5.643 0.00 0.00 +0.166 HD ATOM 52 CE1 PRO A 1 2.527 -3.202 -5.052 0.00 0.00 +0.196 A ATOM 53 NE2 PRO A 1 3.650 -3.098 -4.380 0.00 0.00 -0.244 NA ATOM 54 CD2 PRO A 1 3.751 -1.771 -4.057 0.00 0.00 +0.133 A ENDBRANCH 48 49 ENDBRANCH 6 48 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 57 ATOM 55 N PRO A 1 0.013 4.844 0.528 0.00 0.00 -0.302 N ATOM 56 H PRO A 1 -0.438 5.666 0.143 0.00 0.00 +0.150 HD ATOM 57 C PRO A 1 0.249 3.764 -0.289 0.00 0.00 +0.234 C ATOM 58 O PRO A 1 0.506 2.651 0.173 0.00 0.00 -0.274 OA BRANCH 55 59 ATOM 59 CA PRO A 1 0.048 4.753 1.999 0.00 0.00 +0.163 C BRANCH 59 62 ATOM 60 N PRO A 1 -1.440 2.803 2.178 0.00 0.00 -0.302 N ATOM 61 H PRO A 1 -0.698 2.341 1.645 0.00 0.00 +0.150 HD ATOM 62 C PRO A 1 -1.271 4.122 2.521 0.00 0.00 +0.234 C ATOM 63 O PRO A 1 -2.093 4.741 3.188 0.00 0.00 -0.274 OA BRANCH 60 64 ATOM 64 CA PRO A 1 -2.530 1.949 2.655 0.00 0.00 +0.161 C BRANCH 64 65 ATOM 65 C PRO A 1 -1.983 0.496 2.648 0.00 0.00 +0.234 C ATOM 66 N PRO A 1 -2.813 -0.462 3.181 0.00 0.00 -0.302 N ATOM 67 H PRO A 1 -3.797 -0.240 3.303 0.00 0.00 +0.150 HD ATOM 68 O PRO A 1 -0.857 0.234 2.222 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 CA PRO A 1 -2.517 -1.904 3.087 0.00 0.00 +0.163 C BRANCH 69 70 ATOM 70 C PRO A 1 -3.752 -2.565 2.426 0.00 0.00 +0.234 C ATOM 71 N LYS A 2 -3.582 -3.874 2.019 0.00 0.00 -0.301 N ATOM 72 H LYS A 2 -2.829 -4.385 2.462 0.00 0.00 +0.150 HD ATOM 73 O PRO A 1 -4.802 -1.949 2.241 0.00 0.00 -0.274 OA BRANCH 71 74 ATOM 74 CA LYS A 2 -4.721 -4.688 1.586 0.00 0.00 +0.182 C BRANCH 74 75 ATOM 75 C LYS A 2 -5.444 -5.254 2.832 0.00 0.00 +0.325 C ATOM 76 O LYS A 2 -5.179 -4.949 3.988 0.00 0.00 -0.249 OA BRANCH 75 77 ATOM 77 OXT LYS A 2 -6.455 -6.116 2.548 0.00 0.00 -0.479 OA ATOM 78 HXT LYS A 2 -6.616 -6.264 1.600 0.00 0.00 +0.295 HD ENDBRANCH 75 77 ENDBRANCH 74 75 BRANCH 74 79 ATOM 79 CB LYS A 2 -4.218 -5.810 0.652 0.00 0.00 +0.034 C BRANCH 79 80 ATOM 80 CG LYS A 2 -4.656 -5.634 -0.810 0.00 0.00 +0.004 C BRANCH 80 81 ATOM 81 CD LYS A 2 -6.156 -5.836 -1.032 0.00 0.00 +0.015 C BRANCH 81 82 ATOM 82 CE LYS A 2 -6.548 -5.594 -2.490 0.00 0.00 +0.077 C BRANCH 82 83 ATOM 83 NZ LYS A 2 -7.976 -5.819 -2.686 0.00 0.00 -0.330 NA ATOM 84 HZ1 LYS A 2 -8.215 -6.786 -2.468 0.00 0.00 +0.118 HD ATOM 85 HZ2 LYS A 2 -8.519 -5.233 -2.053 0.00 0.00 +0.118 HD ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 74 79 ENDBRANCH 71 74 ENDBRANCH 69 70 BRANCH 69 86 ATOM 86 CB PRO A 1 -2.222 -2.467 4.489 0.00 0.00 +0.067 C BRANCH 86 87 ATOM 87 CG PRO A 1 -1.662 -3.874 4.538 0.00 0.00 -0.045 A ATOM 88 CD2 PRO A 1 -2.290 -4.854 5.320 0.00 0.00 +0.007 A ATOM 89 CE2 PRO A 1 -1.803 -6.163 5.352 0.00 0.00 +0.045 A ATOM 90 CZ PRO A 1 -0.678 -6.499 4.610 0.00 0.00 +0.117 A ATOM 91 CE1 PRO A 1 -0.036 -5.545 3.832 0.00 0.00 +0.045 A ATOM 92 CD1 PRO A 1 -0.524 -4.236 3.803 0.00 0.00 +0.007 A BRANCH 90 93 ATOM 93 OH PRO A 1 -0.234 -7.782 4.674 0.00 0.00 -0.507 OA ATOM 94 HH PRO A 1 0.601 -7.857 4.179 0.00 0.00 +0.292 HD ENDBRANCH 90 93 ENDBRANCH 86 87 ENDBRANCH 69 86 ENDBRANCH 66 69 ENDBRANCH 64 65 BRANCH 64 96 ATOM 95 CG1 PRO A 1 -3.651 2.624 0.422 0.00 0.00 +0.009 C ATOM 96 CB PRO A 1 -3.845 2.089 1.841 0.00 0.00 +0.012 C ATOM 97 CG2 PRO A 1 -4.867 2.958 2.584 0.00 0.00 +0.009 C ENDBRANCH 64 96 ENDBRANCH 60 64 ENDBRANCH 59 62 BRANCH 59 98 ATOM 98 CB PRO A 1 0.247 6.137 2.654 0.00 0.00 +0.067 C BRANCH 98 99 ATOM 99 CG PRO A 1 1.660 6.679 2.597 0.00 0.00 -0.045 A ATOM 100 CD2 PRO A 1 2.358 6.935 3.789 0.00 0.00 +0.004 A ATOM 101 CE2 PRO A 1 3.649 7.466 3.763 0.00 0.00 +0.000 A ATOM 102 CZ PRO A 1 4.260 7.744 2.545 0.00 0.00 +0.000 A ATOM 103 CE1 PRO A 1 3.577 7.506 1.355 0.00 0.00 +0.000 A ATOM 104 CD1 PRO A 1 2.286 6.977 1.380 0.00 0.00 +0.004 A ENDBRANCH 98 99 ENDBRANCH 59 98 ENDBRANCH 55 59 ENDBRANCH 1 57 BRANCH 1 105 ATOM 105 CB PRO A 1 -1.223 4.623 -2.172 0.00 0.00 +0.067 C BRANCH 105 106 ATOM 106 CG PRO A 1 -1.587 4.630 -3.640 0.00 0.00 -0.045 A ATOM 107 CD2 PRO A 1 -0.684 5.070 -4.618 0.00 0.00 +0.004 A ATOM 108 CE2 PRO A 1 -1.052 5.087 -5.964 0.00 0.00 +0.000 A ATOM 109 CZ PRO A 1 -2.329 4.679 -6.346 0.00 0.00 +0.000 A ATOM 110 CE1 PRO A 1 -3.241 4.256 -5.381 0.00 0.00 +0.000 A ATOM 111 CD1 PRO A 1 -2.873 4.234 -4.035 0.00 0.00 +0.004 A ENDBRANCH 105 106 ENDBRANCH 1 105 TORSDOF 38