REMARK Name = BDB044254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N PRO A 1 -3.862 0.290 0.891 0.00 0.00 -0.302 N ATOM 2 H PRO A 1 -3.259 0.676 1.613 0.00 0.00 +0.150 HD ATOM 3 C PRO A 1 -3.468 -0.963 0.462 0.00 0.00 +0.234 C ATOM 4 O PRO A 1 -3.871 -1.464 -0.584 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 CA PRO A 1 -2.430 -1.649 1.375 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N PRO A 1 -2.244 -0.893 2.635 0.00 0.00 -0.302 N ATOM 7 H PRO A 1 -2.860 -1.247 3.361 0.00 0.00 +0.150 HD ATOM 8 C PRO A 1 -1.047 -0.603 3.239 0.00 0.00 +0.234 C ATOM 9 O PRO A 1 -0.980 -0.846 4.449 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 CA PRO A 1 0.038 0.266 2.548 0.00 0.00 +0.165 C BRANCH 10 11 ATOM 11 N PRO A 1 0.431 -0.142 1.193 0.00 0.00 -0.302 N ATOM 12 H PRO A 1 0.355 -1.122 0.957 0.00 0.00 +0.150 HD ATOM 13 C PRO A 1 1.523 0.481 0.603 0.00 0.00 +0.234 C ATOM 14 O PRO A 1 2.253 1.240 1.242 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 CA PRO A 1 1.790 0.137 -0.875 0.00 0.00 +0.163 C BRANCH 15 16 ATOM 16 N PRO A 1 2.344 -1.208 -0.987 0.00 0.00 -0.302 N ATOM 17 H PRO A 1 1.878 -1.993 -0.539 0.00 0.00 +0.150 HD ATOM 18 C PRO A 1 3.444 -1.479 -1.771 0.00 0.00 +0.234 C ATOM 19 O PRO A 1 4.128 -0.593 -2.279 0.00 0.00 -0.274 OA BRANCH 18 20 ATOM 20 CA PRO A 1 3.859 -2.970 -1.823 0.00 0.00 +0.162 C ATOM 21 N PRO A 1 2.769 -3.911 -2.145 0.00 0.00 -0.288 N ATOM 22 C PRO A 1 1.886 -4.329 -1.177 0.00 0.00 +0.237 C ATOM 23 O PRO A 1 1.853 -3.736 -0.091 0.00 0.00 -0.274 OA ATOM 24 CD PRO A 1 2.913 -4.414 -3.503 0.00 0.00 +0.109 C ATOM 25 CG PRO A 1 3.994 -3.550 -4.133 0.00 0.00 +0.021 C ATOM 26 CB PRO A 1 4.885 -3.222 -2.938 0.00 0.00 +0.033 C BRANCH 22 27 ATOM 27 CA PRO A 1 0.958 -5.549 -1.413 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N PRO A 1 0.082 -5.380 -2.565 0.00 0.00 -0.302 N ATOM 29 H PRO A 1 0.176 -5.972 -3.384 0.00 0.00 +0.150 HD ATOM 30 C PRO A 1 -0.958 -4.462 -2.528 0.00 0.00 +0.231 C ATOM 31 O PRO A 1 -1.130 -3.697 -1.584 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 CA PRO A 1 -1.867 -4.539 -3.773 0.00 0.00 +0.140 C ATOM 33 N PRO A 1 -2.848 -5.637 -3.597 0.00 0.00 -0.306 NA ATOM 34 H PRO A 1 -2.525 -6.315 -2.901 0.00 0.00 +0.123 HD ATOM 35 CD PRO A 1 -4.072 -4.997 -3.100 0.00 0.00 +0.081 C ATOM 36 CG PRO A 1 -4.142 -3.721 -3.914 0.00 0.00 +0.017 C ATOM 37 CB PRO A 1 -2.694 -3.279 -4.019 0.00 0.00 +0.029 C ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 38 ATOM 38 CB PRO A 1 1.786 -6.842 -1.464 0.00 0.00 +0.086 C BRANCH 38 39 ATOM 39 CG PRO A 1 0.992 -8.065 -1.129 0.00 0.00 +0.038 A ATOM 40 ND1 PRO A 1 0.815 -9.115 -1.993 0.00 0.00 -0.348 N ATOM 41 HD1 PRO A 1 1.173 -9.193 -2.934 0.00 0.00 +0.166 HD ATOM 42 CE1 PRO A 1 0.088 -10.067 -1.344 0.00 0.00 +0.196 A ATOM 43 NE2 PRO A 1 -0.210 -9.693 -0.123 0.00 0.00 -0.244 NA ATOM 44 CD2 PRO A 1 0.349 -8.453 0.029 0.00 0.00 +0.133 A ENDBRANCH 38 39 ENDBRANCH 27 38 ENDBRANCH 22 27 ENDBRANCH 18 20 ENDBRANCH 15 16 BRANCH 15 45 ATOM 45 CB PRO A 1 0.517 0.322 -1.719 0.00 0.00 +0.067 C BRANCH 45 46 ATOM 46 CG PRO A 1 0.731 0.149 -3.205 0.00 0.00 -0.045 A ATOM 47 CD2 PRO A 1 1.269 1.186 -3.978 0.00 0.00 +0.004 A ATOM 48 CE2 PRO A 1 1.470 1.008 -5.346 0.00 0.00 +0.000 A ATOM 49 CZ PRO A 1 1.144 -0.206 -5.953 0.00 0.00 +0.000 A ATOM 50 CE1 PRO A 1 0.614 -1.245 -5.190 0.00 0.00 +0.000 A ATOM 51 CD1 PRO A 1 0.412 -1.065 -3.824 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 15 45 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 52 ATOM 52 CB PRO A 1 -0.464 1.737 2.544 0.00 0.00 +0.086 C BRANCH 52 53 ATOM 53 CG PRO A 1 -0.404 2.428 3.865 0.00 0.00 +0.038 A ATOM 54 ND1 PRO A 1 0.643 3.226 4.258 0.00 0.00 -0.348 N ATOM 55 HD1 PRO A 1 1.489 3.439 3.737 0.00 0.00 +0.166 HD ATOM 56 CE1 PRO A 1 0.322 3.752 5.480 0.00 0.00 +0.196 A ATOM 57 NE2 PRO A 1 -0.851 3.340 5.895 0.00 0.00 -0.244 NA ATOM 58 CD2 PRO A 1 -1.302 2.497 4.911 0.00 0.00 +0.133 A ENDBRANCH 52 53 ENDBRANCH 10 52 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 59 ATOM 59 CB PRO A 1 -2.908 -3.095 1.652 0.00 0.00 +0.067 C BRANCH 59 60 ATOM 60 CG PRO A 1 -1.941 -3.882 2.503 0.00 0.00 -0.045 A ATOM 61 CD2 PRO A 1 -2.216 -4.155 3.848 0.00 0.00 +0.004 A ATOM 62 CE2 PRO A 1 -1.290 -4.854 4.630 0.00 0.00 +0.000 A ATOM 63 CZ PRO A 1 -0.094 -5.292 4.073 0.00 0.00 +0.000 A ATOM 64 CE1 PRO A 1 0.192 -5.021 2.739 0.00 0.00 +0.000 A ATOM 65 CD1 PRO A 1 -0.730 -4.317 1.960 0.00 0.00 +0.004 A ENDBRANCH 59 60 ENDBRANCH 5 59 ENDBRANCH 3 5 BRANCH 1 66 ATOM 66 CA PRO A 1 -4.425 1.243 -0.064 0.00 0.00 +0.163 C BRANCH 66 69 ATOM 67 N PRO A 1 -3.523 2.707 -1.843 0.00 0.00 -0.302 N ATOM 68 H PRO A 1 -4.475 2.683 -2.200 0.00 0.00 +0.150 HD ATOM 69 C PRO A 1 -3.228 1.953 -0.740 0.00 0.00 +0.234 C ATOM 70 O PRO A 1 -2.079 1.881 -0.294 0.00 0.00 -0.274 OA BRANCH 67 71 ATOM 71 CA PRO A 1 -2.498 3.283 -2.733 0.00 0.00 +0.163 C BRANCH 71 74 ATOM 72 N PRO A 1 -1.438 4.464 -0.850 0.00 0.00 -0.302 N ATOM 73 H PRO A 1 -1.383 3.505 -0.506 0.00 0.00 +0.150 HD ATOM 74 C PRO A 1 -1.885 4.585 -2.148 0.00 0.00 +0.234 C ATOM 75 O PRO A 1 -1.735 5.611 -2.809 0.00 0.00 -0.274 OA BRANCH 72 76 ATOM 76 CA PRO A 1 -0.506 5.418 -0.245 0.00 0.00 +0.161 C BRANCH 76 77 ATOM 77 C PRO A 1 0.881 4.708 -0.343 0.00 0.00 +0.234 C ATOM 78 N PRO A 1 1.808 4.988 0.635 0.00 0.00 -0.302 N ATOM 79 H PRO A 1 1.521 5.402 1.515 0.00 0.00 +0.150 HD ATOM 80 O PRO A 1 1.162 3.951 -1.277 0.00 0.00 -0.274 OA BRANCH 78 81 ATOM 81 CA PRO A 1 3.111 4.312 0.667 0.00 0.00 +0.163 C BRANCH 81 82 ATOM 82 C PRO A 1 3.520 4.211 2.156 0.00 0.00 +0.234 C ATOM 83 N LYS A 2 4.651 3.483 2.432 0.00 0.00 -0.301 N ATOM 84 H LYS A 2 5.169 3.079 1.653 0.00 0.00 +0.150 HD ATOM 85 O PRO A 1 2.847 4.749 3.041 0.00 0.00 -0.274 OA BRANCH 83 86 ATOM 86 CA LYS A 2 5.353 3.544 3.720 0.00 0.00 +0.182 C BRANCH 86 87 ATOM 87 C LYS A 2 6.727 2.886 3.555 0.00 0.00 +0.325 C ATOM 88 O LYS A 2 7.269 2.627 2.488 0.00 0.00 -0.249 OA BRANCH 87 89 ATOM 89 OXT LYS A 2 7.388 2.672 4.707 0.00 0.00 -0.479 OA ATOM 90 HXT LYS A 2 8.243 2.286 4.420 0.00 0.00 +0.295 HD ENDBRANCH 87 89 ENDBRANCH 86 87 BRANCH 86 91 ATOM 91 CB LYS A 2 4.565 2.986 4.911 0.00 0.00 +0.034 C BRANCH 91 92 ATOM 92 CG LYS A 2 4.053 1.552 4.743 0.00 0.00 +0.004 C BRANCH 92 93 ATOM 93 CD LYS A 2 3.506 1.031 6.081 0.00 0.00 +0.015 C BRANCH 93 94 ATOM 94 CE LYS A 2 2.679 -0.240 5.914 0.00 0.00 +0.077 C BRANCH 94 95 ATOM 95 NZ LYS A 2 2.264 -0.731 7.221 0.00 0.00 -0.330 NA ATOM 96 HZ1 LYS A 2 1.552 -1.451 7.102 0.00 0.00 +0.118 HD ATOM 97 HZ2 LYS A 2 3.048 -1.167 7.696 0.00 0.00 +0.118 HD ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 86 91 ENDBRANCH 83 86 ENDBRANCH 81 82 BRANCH 81 98 ATOM 98 CB PRO A 1 4.144 5.084 -0.169 0.00 0.00 +0.067 C BRANCH 98 99 ATOM 99 CG PRO A 1 5.166 4.176 -0.810 0.00 0.00 -0.045 A ATOM 100 CD2 PRO A 1 4.758 3.243 -1.778 0.00 0.00 +0.007 A ATOM 101 CE2 PRO A 1 5.665 2.331 -2.310 0.00 0.00 +0.045 A ATOM 102 CZ PRO A 1 6.994 2.363 -1.898 0.00 0.00 +0.117 A ATOM 103 CE1 PRO A 1 7.426 3.309 -0.976 0.00 0.00 +0.045 A ATOM 104 CD1 PRO A 1 6.517 4.220 -0.436 0.00 0.00 +0.007 A BRANCH 102 105 ATOM 105 OH PRO A 1 7.897 1.457 -2.364 0.00 0.00 -0.507 OA ATOM 106 HH PRO A 1 7.398 0.783 -2.857 0.00 0.00 +0.292 HD ENDBRANCH 102 105 ENDBRANCH 98 99 ENDBRANCH 81 98 ENDBRANCH 78 81 ENDBRANCH 76 77 BRANCH 76 108 ATOM 107 CG1 PRO A 1 -2.490 5.834 1.340 0.00 0.00 +0.009 C ATOM 108 CB PRO A 1 -0.964 5.814 1.180 0.00 0.00 +0.012 C ATOM 109 CG2 PRO A 1 -0.432 7.207 1.557 0.00 0.00 +0.009 C ENDBRANCH 76 108 ENDBRANCH 72 76 ENDBRANCH 71 74 BRANCH 71 110 ATOM 110 CB PRO A 1 -3.068 3.562 -4.136 0.00 0.00 +0.067 C BRANCH 110 111 ATOM 111 CG PRO A 1 -3.663 2.332 -4.785 0.00 0.00 -0.045 A ATOM 112 CD2 PRO A 1 -2.838 1.280 -5.199 0.00 0.00 +0.004 A ATOM 113 CE2 PRO A 1 -3.393 0.129 -5.757 0.00 0.00 +0.000 A ATOM 114 CZ PRO A 1 -4.774 0.014 -5.904 0.00 0.00 +0.000 A ATOM 115 CE1 PRO A 1 -5.602 1.062 -5.503 0.00 0.00 +0.000 A ATOM 116 CD1 PRO A 1 -5.052 2.217 -4.947 0.00 0.00 +0.004 A ENDBRANCH 110 111 ENDBRANCH 71 110 ENDBRANCH 67 71 ENDBRANCH 66 69 BRANCH 66 117 ATOM 117 CB PRO A 1 -5.339 2.245 0.659 0.00 0.00 +0.067 C BRANCH 117 118 ATOM 118 CG PRO A 1 -6.246 3.004 -0.280 0.00 0.00 -0.045 A ATOM 119 CD2 PRO A 1 -7.265 2.335 -0.973 0.00 0.00 +0.004 A ATOM 120 CE2 PRO A 1 -8.065 3.021 -1.885 0.00 0.00 +0.000 A ATOM 121 CZ PRO A 1 -7.867 4.385 -2.101 0.00 0.00 +0.000 A ATOM 122 CE1 PRO A 1 -6.868 5.061 -1.405 0.00 0.00 +0.000 A ATOM 123 CD1 PRO A 1 -6.062 4.378 -0.495 0.00 0.00 +0.004 A ENDBRANCH 117 118 ENDBRANCH 66 117 ENDBRANCH 1 66 TORSDOF 42