REMARK Name = BDB048969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 10 7.851 -3.093 -0.382 0.00 0.00 +0.159 C ATOM 2 C LEU A 10 7.790 -1.863 -1.308 0.00 0.00 +0.234 C ATOM 3 O LEU A 10 8.692 -1.577 -2.093 0.00 0.00 -0.274 OA ATOM 4 N ARG A 11 6.698 -1.033 -1.123 0.00 0.00 -0.302 N ATOM 5 H ARG A 11 6.202 -1.111 -0.239 0.00 0.00 +0.150 HD ATOM 6 CA ARG A 11 6.645 0.246 -1.834 0.00 0.00 +0.159 C ATOM 7 C ARG A 11 5.595 1.173 -1.179 0.00 0.00 +0.234 C ATOM 8 O ARG A 11 4.561 0.720 -0.676 0.00 0.00 -0.274 OA ATOM 9 N UNK A 12 5.730 2.535 -1.260 0.00 0.00 -0.302 N ATOM 10 H UNK A 12 5.011 2.982 -0.693 0.00 0.00 +0.150 HD ATOM 11 C UNK A 12 6.993 3.298 -1.280 0.00 0.00 +0.169 C ATOM 12 C UNK A 12 7.008 4.393 -2.365 0.00 0.00 +0.100 C ATOM 13 S UNK A 12 6.244 5.994 -1.950 0.00 0.00 -0.158 S ATOM 14 C UNK A 12 4.478 5.651 -2.245 0.00 0.00 +0.078 C ATOM 15 C UNK A 12 3.668 6.074 -1.024 0.00 0.00 +0.107 C ATOM 16 C UNK A 12 2.280 6.506 -1.452 0.00 0.00 +0.219 C ATOM 17 O UNK A 12 2.092 7.689 -1.748 0.00 0.00 -0.275 OA ATOM 18 N UNK A 12 1.272 5.559 -1.554 0.00 0.00 -0.269 N ATOM 19 C UNK A 12 -0.050 6.109 -1.759 0.00 0.00 +0.221 C ATOM 20 N UNK A 12 -1.066 5.116 -1.981 0.00 0.00 -0.269 N ATOM 21 C UNK A 12 -2.363 5.576 -2.112 0.00 0.00 +0.219 C ATOM 22 C UNK A 12 -3.496 4.585 -2.318 0.00 0.00 +0.107 C ATOM 23 C UNK A 2 -3.792 3.668 -1.133 0.00 0.00 +0.078 C ATOM 24 S UNK A 2 -4.088 4.576 0.417 0.00 0.00 -0.158 S ATOM 25 C UNK A 2 -5.228 3.404 1.253 0.00 0.00 +0.100 C ATOM 26 C UNK A 2 -6.665 3.420 0.701 0.00 0.00 +0.169 C ATOM 27 C UNK A 2 -7.551 2.601 1.650 0.00 0.00 +0.235 C ATOM 28 N PHE A 3 -8.018 1.365 1.321 0.00 0.00 -0.302 N ATOM 29 H PHE A 3 -8.606 0.988 2.061 0.00 0.00 +0.150 HD ATOM 30 CA PHE A 3 -8.179 0.717 0.017 0.00 0.00 +0.163 C ATOM 31 C PHE A 3 -6.873 0.167 -0.591 0.00 0.00 +0.234 C ATOM 32 N ARG A 4 -7.006 -0.989 -1.338 0.00 0.00 -0.302 N ATOM 33 H ARG A 4 -6.309 -0.945 -2.074 0.00 0.00 +0.150 HD ATOM 34 CA ARG A 4 -6.805 -2.292 -0.662 0.00 0.00 +0.159 C ATOM 35 C ARG A 4 -6.510 -3.366 -1.736 0.00 0.00 +0.234 C ATOM 36 N LEU A 5 -5.843 -4.514 -1.424 0.00 0.00 -0.302 N ATOM 37 H LEU A 5 -5.684 -5.102 -2.235 0.00 0.00 +0.150 HD ATOM 38 CA LEU A 5 -5.047 -4.829 -0.237 0.00 0.00 +0.159 C ATOM 39 C LEU A 5 -3.510 -4.708 -0.504 0.00 0.00 +0.237 C ATOM 40 N PRO A 6 -3.019 -3.441 -0.783 0.00 0.00 -0.288 N ATOM 41 CA PRO A 6 -1.671 -3.114 -0.295 0.00 0.00 +0.162 C ATOM 42 C PRO A 6 -1.778 -2.570 1.149 0.00 0.00 +0.234 C ATOM 43 N UNK A 7 -0.636 -2.235 1.820 0.00 0.00 -0.302 N ATOM 44 H UNK A 7 -0.811 -1.906 2.767 0.00 0.00 +0.150 HD ATOM 45 C UNK A 7 0.719 -2.730 1.590 0.00 0.00 +0.169 C ATOM 46 C UNK A 7 1.763 -1.633 1.311 0.00 0.00 +0.100 C ATOM 47 S UNK A 7 1.621 -0.109 2.331 0.00 0.00 -0.158 S ATOM 48 C UNK A 7 0.467 0.855 1.291 0.00 0.00 +0.078 C ATOM 49 C UNK A 7 1.191 1.531 0.129 0.00 0.00 +0.107 C ATOM 50 C UNK A 7 0.183 2.054 -0.881 0.00 0.00 +0.219 C ATOM 51 N UNK A 7 0.338 3.332 -1.376 0.00 0.00 -0.269 N ATOM 52 O UNK A 7 -0.734 1.323 -1.266 0.00 0.00 -0.275 OA ATOM 53 C UNK A 7 1.140 -3.548 2.830 0.00 0.00 +0.235 C ATOM 54 O UNK A 7 0.834 -3.206 3.974 0.00 0.00 -0.274 OA ATOM 55 N ARG A 8 1.925 -4.662 2.696 0.00 0.00 -0.302 N ATOM 56 H ARG A 8 2.090 -5.056 3.619 0.00 0.00 +0.150 HD ATOM 57 CA ARG A 8 1.874 -5.649 1.607 0.00 0.00 +0.159 C ATOM 58 C ARG A 8 2.515 -5.139 0.292 0.00 0.00 +0.234 C ATOM 59 O ARG A 8 1.867 -5.048 -0.752 0.00 0.00 -0.274 OA ATOM 60 N GLN A 9 3.836 -4.796 0.239 0.00 0.00 -0.302 N ATOM 61 H GLN A 9 4.096 -4.484 -0.689 0.00 0.00 +0.150 HD ATOM 62 CA GLN A 9 4.831 -4.665 1.311 0.00 0.00 +0.159 C ATOM 63 C GLN A 9 5.834 -3.529 0.995 0.00 0.00 +0.234 C ATOM 64 O GLN A 9 6.125 -2.660 1.810 0.00 0.00 -0.274 OA ATOM 65 O PRO A 6 -2.860 -2.410 1.716 0.00 0.00 -0.274 OA ATOM 66 CB PRO A 6 -1.112 -2.087 -1.282 0.00 0.00 +0.033 C ATOM 67 CG PRO A 6 -2.344 -1.568 -2.009 0.00 0.00 +0.021 C ATOM 68 CD PRO A 6 -3.238 -2.789 -2.062 0.00 0.00 +0.109 C ATOM 69 O LEU A 5 -2.739 -5.660 -0.323 0.00 0.00 -0.274 OA ATOM 70 O ARG A 4 -6.875 -3.224 -2.908 0.00 0.00 -0.274 OA ATOM 71 O PHE A 3 -5.790 0.738 -0.531 0.00 0.00 -0.274 OA ATOM 72 O UNK A 2 -7.863 3.051 2.760 0.00 0.00 -0.274 OA ATOM 73 O UNK A 12 -2.618 6.783 -2.078 0.00 0.00 -0.275 OA ATOM 74 C UNK A 7 -0.591 3.818 -2.364 0.00 0.00 +0.221 C ATOM 75 C UNK A 12 1.338 4.265 -0.918 0.00 0.00 +0.221 C ATOM 76 N LEU A 10 6.530 -3.692 -0.182 0.00 0.00 -0.302 N ATOM 77 H LEU A 10 6.088 -4.116 -0.991 0.00 0.00 +0.150 HD ENDROOT BRANCH 26 78 ATOM 78 N UNK A 2 -7.235 4.771 0.702 0.00 0.00 -0.302 N ATOM 79 H UNK A 2 -7.374 5.208 1.607 0.00 0.00 +0.150 HD ATOM 80 C LYS A 1 -7.624 5.421 -0.445 0.00 0.00 +0.230 C ATOM 81 O LYS A 1 -7.546 4.912 -1.564 0.00 0.00 -0.274 OA BRANCH 80 82 ATOM 82 CA LYS A 1 -8.166 6.858 -0.216 0.00 0.00 +0.138 C BRANCH 82 83 ATOM 83 N LYS A 1 -8.170 7.583 -1.505 0.00 0.00 -0.320 NA ATOM 84 H1 LYS A 1 -8.652 6.984 -2.182 0.00 0.00 +0.119 HD ATOM 85 H2 LYS A 1 -7.207 7.596 -1.849 0.00 0.00 +0.119 HD ENDBRANCH 82 83 BRANCH 82 86 ATOM 86 CB LYS A 1 -9.569 6.819 0.413 0.00 0.00 +0.028 C BRANCH 86 87 ATOM 87 CG LYS A 1 -9.997 8.124 1.101 0.00 0.00 +0.003 C BRANCH 87 88 ATOM 88 CD LYS A 1 -10.222 9.343 0.203 0.00 0.00 +0.015 C BRANCH 88 89 ATOM 89 CE LYS A 1 -11.274 9.175 -0.894 0.00 0.00 +0.077 C BRANCH 89 90 ATOM 90 NZ LYS A 1 -12.614 8.937 -0.359 0.00 0.00 -0.330 NA ATOM 91 HZ1 LYS A 1 -12.626 8.064 0.161 0.00 0.00 +0.118 HD ATOM 92 HZ2 LYS A 1 -12.845 9.668 0.312 0.00 0.00 +0.118 HD ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 82 86 ENDBRANCH 80 82 ENDBRANCH 26 78 BRANCH 11 93 ATOM 93 C UNK A 12 7.226 3.865 0.140 0.00 0.00 +0.235 C ATOM 94 N ARG A 13 8.505 4.316 0.393 0.00 0.00 -0.301 N ATOM 95 H ARG A 13 9.073 4.566 -0.410 0.00 0.00 +0.150 HD ATOM 96 O UNK A 12 6.317 3.912 0.968 0.00 0.00 -0.274 OA BRANCH 94 97 ATOM 97 CA ARG A 13 8.787 5.111 1.598 0.00 0.00 +0.182 C BRANCH 97 98 ATOM 98 C ARG A 13 8.711 6.577 1.167 0.00 0.00 +0.325 C ATOM 99 O ARG A 13 9.123 7.019 0.104 0.00 0.00 -0.249 OA BRANCH 98 100 ATOM 100 OXT ARG A 13 8.165 7.383 2.094 0.00 0.00 -0.479 OA ATOM 101 HXT ARG A 13 8.144 8.268 1.669 0.00 0.00 +0.295 HD ENDBRANCH 98 100 ENDBRANCH 97 98 BRANCH 97 102 ATOM 102 CB ARG A 13 10.188 4.785 2.122 0.00 0.00 +0.035 C BRANCH 102 103 ATOM 103 CG ARG A 13 10.456 5.390 3.502 0.00 0.00 +0.023 C BRANCH 103 104 ATOM 104 CD ARG A 13 11.898 5.136 3.948 0.00 0.00 +0.115 C BRANCH 104 105 ATOM 105 NE ARG A 13 12.127 5.709 5.258 0.00 0.00 -0.356 N ATOM 106 HE ARG A 13 11.335 6.215 5.645 0.00 0.00 +0.162 HD BRANCH 105 107 ATOM 107 CZ ARG A 13 13.310 6.216 5.661 0.00 0.00 +0.188 C ATOM 108 NH1 ARG A 13 14.477 5.994 5.175 0.00 0.00 -0.269 NA ATOM 109 HH1 ARG A 13 14.397 5.309 4.426 0.00 0.00 +0.190 HD BRANCH 107 110 ATOM 110 NH2 ARG A 13 13.184 7.043 6.716 0.00 0.00 -0.370 N ATOM 111 HH21 ARG A 13 12.670 6.636 7.485 0.00 0.00 +0.159 HD ATOM 112 HH22 ARG A 13 14.114 7.307 7.031 0.00 0.00 +0.159 HD ENDBRANCH 107 110 ENDBRANCH 105 107 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 97 102 ENDBRANCH 94 97 ENDBRANCH 11 93 BRANCH 1 113 ATOM 113 CB LEU A 10 8.817 -4.167 -0.927 0.00 0.00 +0.034 C BRANCH 113 115 ATOM 114 CD1 LEU A 10 11.219 -4.886 -1.160 0.00 0.00 +0.007 C ATOM 115 CG LEU A 10 10.229 -4.083 -0.315 0.00 0.00 -0.015 C ATOM 116 CD2 LEU A 10 10.248 -4.608 1.125 0.00 0.00 +0.007 C ENDBRANCH 113 115 ENDBRANCH 1 113 BRANCH 30 117 ATOM 117 CB PHE A 3 -8.980 1.526 -1.025 0.00 0.00 +0.067 C BRANCH 117 118 ATOM 118 CG PHE A 3 -10.473 1.465 -0.775 0.00 0.00 -0.045 A ATOM 119 CD2 PHE A 3 -11.064 2.255 0.219 0.00 0.00 +0.004 A ATOM 120 CE2 PHE A 3 -12.431 2.158 0.481 0.00 0.00 +0.000 A ATOM 121 CZ PHE A 3 -13.219 1.266 -0.247 0.00 0.00 +0.000 A ATOM 122 CE1 PHE A 3 -12.644 0.492 -1.251 0.00 0.00 +0.000 A ATOM 123 CD1 PHE A 3 -11.278 0.591 -1.519 0.00 0.00 +0.004 A ENDBRANCH 117 118 ENDBRANCH 30 117 BRANCH 6 124 ATOM 124 CB ARG A 11 6.293 0.024 -3.321 0.00 0.00 +0.033 C BRANCH 124 125 ATOM 125 CG ARG A 11 7.034 0.954 -4.282 0.00 0.00 +0.023 C BRANCH 125 126 ATOM 126 CD ARG A 11 8.531 0.652 -4.402 0.00 0.00 +0.115 C BRANCH 126 127 ATOM 127 NE ARG A 11 9.220 1.712 -5.134 0.00 0.00 -0.356 N ATOM 128 HE ARG A 11 10.194 1.776 -4.853 0.00 0.00 +0.162 HD BRANCH 127 129 ATOM 129 CZ ARG A 11 9.116 1.817 -6.482 0.00 0.00 +0.188 C ATOM 130 NH1 ARG A 11 8.296 1.167 -7.216 0.00 0.00 -0.269 NA ATOM 131 HH1 ARG A 11 8.439 1.411 -8.197 0.00 0.00 +0.190 HD BRANCH 129 132 ATOM 132 NH2 ARG A 11 10.002 2.709 -6.964 0.00 0.00 -0.370 N ATOM 133 HH21 ARG A 11 9.816 3.023 -7.909 0.00 0.00 +0.159 HD ATOM 134 HH22 ARG A 11 10.143 3.499 -6.347 0.00 0.00 +0.159 HD ENDBRANCH 129 132 ENDBRANCH 127 129 ENDBRANCH 126 127 ENDBRANCH 125 126 ENDBRANCH 124 125 ENDBRANCH 6 124 BRANCH 34 135 ATOM 135 CB ARG A 4 -7.981 -2.719 0.228 0.00 0.00 +0.033 C BRANCH 135 136 ATOM 136 CG ARG A 4 -9.312 -2.876 -0.528 0.00 0.00 +0.023 C BRANCH 136 137 ATOM 137 CD ARG A 4 -10.495 -3.083 0.425 0.00 0.00 +0.115 C BRANCH 137 138 ATOM 138 NE ARG A 4 -10.779 -1.853 1.123 0.00 0.00 -0.356 N ATOM 139 HE ARG A 4 -10.900 -1.036 0.541 0.00 0.00 +0.162 HD BRANCH 138 140 ATOM 140 CZ ARG A 4 -11.013 -1.684 2.438 0.00 0.00 +0.188 C ATOM 141 NH1 ARG A 4 -11.186 -2.579 3.336 0.00 0.00 -0.269 NA ATOM 142 HH1 ARG A 4 -11.172 -3.501 2.904 0.00 0.00 +0.190 HD BRANCH 140 143 ATOM 143 NH2 ARG A 4 -11.019 -0.385 2.791 0.00 0.00 -0.370 N ATOM 144 HH21 ARG A 4 -11.579 0.212 2.197 0.00 0.00 +0.159 HD ATOM 145 HH22 ARG A 4 -11.317 -0.304 3.760 0.00 0.00 +0.159 HD ENDBRANCH 140 143 ENDBRANCH 138 140 ENDBRANCH 137 138 ENDBRANCH 136 137 ENDBRANCH 135 136 ENDBRANCH 34 135 BRANCH 38 146 ATOM 146 CB LEU A 5 -5.345 -6.260 0.270 0.00 0.00 +0.034 C BRANCH 146 147 ATOM 147 CG LEU A 5 -6.724 -6.471 0.928 0.00 0.00 -0.015 C ATOM 148 CD2 LEU A 5 -7.849 -6.652 -0.091 0.00 0.00 +0.007 C ATOM 149 CD1 LEU A 5 -6.677 -7.705 1.841 0.00 0.00 +0.007 C ENDBRANCH 146 147 ENDBRANCH 38 146 BRANCH 62 150 ATOM 150 CB GLN A 9 5.691 -5.931 1.500 0.00 0.00 +0.041 C BRANCH 150 151 ATOM 151 CG GLN A 9 5.036 -7.026 2.325 0.00 0.00 +0.098 C BRANCH 151 152 ATOM 152 CD GLN A 9 6.054 -8.006 2.873 0.00 0.00 +0.211 C ATOM 153 OE1 GLN A 9 7.229 -8.052 2.535 0.00 0.00 -0.276 OA ATOM 154 NE2 GLN A 9 5.544 -8.853 3.809 0.00 0.00 -0.329 N ATOM 155 HE21 GLN A 9 6.189 -9.586 4.093 0.00 0.00 +0.145 HD ATOM 156 HE22 GLN A 9 4.585 -9.171 3.648 0.00 0.00 +0.145 HD ENDBRANCH 151 152 ENDBRANCH 150 151 ENDBRANCH 62 150 BRANCH 57 157 ATOM 157 CB ARG A 8 0.455 -6.244 1.486 0.00 0.00 +0.033 C BRANCH 157 158 ATOM 158 CG ARG A 8 0.202 -7.318 0.418 0.00 0.00 +0.023 C BRANCH 158 159 ATOM 159 CD ARG A 8 1.274 -8.385 0.223 0.00 0.00 +0.115 C BRANCH 159 160 ATOM 160 NE ARG A 8 1.521 -9.160 1.434 0.00 0.00 -0.356 N ATOM 161 HE ARG A 8 1.443 -8.620 2.291 0.00 0.00 +0.162 HD BRANCH 160 162 ATOM 162 CZ ARG A 8 2.560 -10.015 1.514 0.00 0.00 +0.188 C ATOM 163 NH1 ARG A 8 3.342 -10.037 2.531 0.00 0.00 -0.269 NA ATOM 164 HH1 ARG A 8 4.045 -10.762 2.359 0.00 0.00 +0.190 HD BRANCH 162 165 ATOM 165 NH2 ARG A 8 2.745 -10.813 0.444 0.00 0.00 -0.370 N ATOM 166 HH21 ARG A 8 1.887 -11.211 0.084 0.00 0.00 +0.159 HD ATOM 167 HH22 ARG A 8 3.483 -11.495 0.516 0.00 0.00 +0.159 HD ENDBRANCH 162 165 ENDBRANCH 160 162 ENDBRANCH 159 160 ENDBRANCH 158 159 ENDBRANCH 157 158 ENDBRANCH 57 157 TORSDOF 45