REMARK Name = BDB048983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 10 6.048 -4.242 1.358 0.00 0.00 +0.159 C ATOM 2 C LEU A 10 6.564 -2.918 0.752 0.00 0.00 +0.234 C ATOM 3 O LEU A 10 6.266 -2.590 -0.402 0.00 0.00 -0.274 OA ATOM 4 N ARG A 11 7.410 -2.121 1.481 0.00 0.00 -0.302 N ATOM 5 H ARG A 11 7.841 -1.383 0.926 0.00 0.00 +0.150 HD ATOM 6 CA ARG A 11 7.376 -1.902 2.925 0.00 0.00 +0.159 C ATOM 7 C ARG A 11 6.754 -0.585 3.472 0.00 0.00 +0.234 C ATOM 8 O ARG A 11 6.599 -0.461 4.695 0.00 0.00 -0.274 OA ATOM 9 N UNK A 12 6.420 0.490 2.723 0.00 0.00 -0.302 N ATOM 10 H UNK A 12 6.229 1.301 3.316 0.00 0.00 +0.150 HD ATOM 11 C UNK A 12 6.341 0.739 1.287 0.00 0.00 +0.169 C ATOM 12 C UNK A 12 5.275 1.796 0.940 0.00 0.00 +0.100 C ATOM 13 S UNK A 12 5.424 3.356 1.921 0.00 0.00 -0.158 S ATOM 14 C UNK A 12 4.958 4.587 0.648 0.00 0.00 +0.078 C ATOM 15 C UNK A 12 3.461 4.847 0.567 0.00 0.00 +0.107 C ATOM 16 C UNK A 12 2.675 3.764 -0.149 0.00 0.00 +0.219 C ATOM 17 O UNK A 12 3.235 2.870 -0.787 0.00 0.00 -0.275 OA ATOM 18 N UNK A 12 1.296 3.797 -0.049 0.00 0.00 -0.269 N ATOM 19 C UNK A 12 0.533 4.960 0.357 0.00 0.00 +0.221 C ATOM 20 N UNK A 12 -0.730 4.606 0.968 0.00 0.00 -0.269 N ATOM 21 C UNK A 12 -1.183 5.382 2.016 0.00 0.00 +0.219 C ATOM 22 C UNK A 12 -2.487 5.041 2.696 0.00 0.00 +0.107 C ATOM 23 C UNK A 2 -3.554 6.025 2.233 0.00 0.00 +0.078 C ATOM 24 S UNK A 2 -5.115 5.160 1.832 0.00 0.00 -0.158 S ATOM 25 C UNK A 2 -5.135 5.415 0.010 0.00 0.00 +0.100 C ATOM 26 C UNK A 2 -6.508 5.111 -0.623 0.00 0.00 +0.169 C ATOM 27 C UNK A 2 -6.620 3.656 -1.137 0.00 0.00 +0.235 C ATOM 28 N PHE A 3 -7.891 3.314 -1.550 0.00 0.00 -0.302 N ATOM 29 H PHE A 3 -8.644 3.915 -1.217 0.00 0.00 +0.150 HD ATOM 30 CA PHE A 3 -8.307 2.051 -2.186 0.00 0.00 +0.163 C ATOM 31 C PHE A 3 -8.881 1.072 -1.121 0.00 0.00 +0.234 C ATOM 32 N UNK A 4 -9.377 -0.139 -1.584 0.00 0.00 -0.302 N ATOM 33 H UNK A 4 -9.435 -0.251 -2.592 0.00 0.00 +0.150 HD ATOM 34 C UNK A 4 -10.451 -0.811 -0.846 0.00 0.00 +0.161 C ATOM 35 C UNK A 4 -10.534 -2.323 -1.175 0.00 0.00 +0.234 C ATOM 36 N LEU A 5 -9.623 -3.205 -0.682 0.00 0.00 -0.302 N ATOM 37 H LEU A 5 -9.868 -4.173 -0.890 0.00 0.00 +0.150 HD ATOM 38 CA LEU A 5 -8.606 -3.026 0.348 0.00 0.00 +0.159 C ATOM 39 C LEU A 5 -7.631 -4.227 0.282 0.00 0.00 +0.237 C ATOM 40 N PRO A 6 -6.421 -4.059 -0.367 0.00 0.00 -0.288 N ATOM 41 CA PRO A 6 -5.346 -5.039 -0.214 0.00 0.00 +0.162 C ATOM 42 C PRO A 6 -4.642 -4.755 1.149 0.00 0.00 +0.234 C ATOM 43 N UNK A 7 -3.282 -4.702 1.300 0.00 0.00 -0.302 N ATOM 44 H UNK A 7 -3.139 -4.757 2.305 0.00 0.00 +0.150 HD ATOM 45 C UNK A 7 -2.453 -3.574 0.781 0.00 0.00 +0.169 C ATOM 46 C UNK A 7 -3.202 -2.220 0.927 0.00 0.00 +0.100 C ATOM 47 S UNK A 7 -2.606 -0.933 -0.232 0.00 0.00 -0.158 S ATOM 48 C UNK A 7 -3.023 0.547 0.740 0.00 0.00 +0.078 C ATOM 49 C UNK A 7 -1.884 0.966 1.661 0.00 0.00 +0.107 C ATOM 50 C UNK A 7 -0.612 1.337 0.915 0.00 0.00 +0.219 C ATOM 51 N UNK A 7 -0.639 2.437 0.069 0.00 0.00 -0.269 N ATOM 52 O UNK A 7 0.403 0.656 1.072 0.00 0.00 -0.275 OA ATOM 53 C UNK A 7 -1.172 -3.526 1.658 0.00 0.00 +0.235 C ATOM 54 O UNK A 7 -0.950 -2.569 2.410 0.00 0.00 -0.274 OA ATOM 55 N ARG A 8 -0.251 -4.519 1.722 0.00 0.00 -0.302 N ATOM 56 H ARG A 8 0.507 -4.207 2.328 0.00 0.00 +0.150 HD ATOM 57 CA ARG A 8 0.167 -5.582 0.785 0.00 0.00 +0.159 C ATOM 58 C ARG A 8 0.944 -4.907 -0.367 0.00 0.00 +0.234 C ATOM 59 O ARG A 8 0.403 -4.058 -1.092 0.00 0.00 -0.274 OA ATOM 60 N GLN A 9 2.258 -5.201 -0.609 0.00 0.00 -0.302 N ATOM 61 H GLN A 9 2.653 -4.613 -1.332 0.00 0.00 +0.150 HD ATOM 62 CA GLN A 9 3.096 -6.291 -0.081 0.00 0.00 +0.159 C ATOM 63 C GLN A 9 4.121 -5.769 0.954 0.00 0.00 +0.234 C ATOM 64 O GLN A 9 4.242 -6.327 2.046 0.00 0.00 -0.274 OA ATOM 65 O PRO A 6 -5.286 -4.574 2.185 0.00 0.00 -0.274 OA ATOM 66 CB PRO A 6 -4.571 -4.949 -1.516 0.00 0.00 +0.033 C ATOM 67 CG PRO A 6 -4.850 -3.551 -2.066 0.00 0.00 +0.021 C ATOM 68 CD PRO A 6 -6.119 -3.066 -1.373 0.00 0.00 +0.109 C ATOM 69 O LEU A 5 -7.941 -5.329 0.728 0.00 0.00 -0.274 OA ATOM 70 O UNK A 4 -11.448 -2.793 -1.857 0.00 0.00 -0.274 OA ATOM 71 O PHE A 3 -9.027 1.403 0.059 0.00 0.00 -0.274 OA ATOM 72 O UNK A 2 -5.637 2.965 -1.389 0.00 0.00 -0.274 OA ATOM 73 O UNK A 12 -0.559 6.373 2.407 0.00 0.00 -0.275 OA ATOM 74 C UNK A 7 -1.482 3.583 0.263 0.00 0.00 +0.221 C ATOM 75 C UNK A 12 0.554 2.734 -0.681 0.00 0.00 +0.221 C ATOM 76 N LEU A 10 4.988 -4.801 0.509 0.00 0.00 -0.302 N ATOM 77 H LEU A 10 4.815 -4.317 -0.364 0.00 0.00 +0.150 HD ENDROOT BRANCH 11 78 ATOM 78 C UNK A 12 7.728 1.071 0.679 0.00 0.00 +0.235 C ATOM 79 N ARG A 13 8.029 2.401 0.546 0.00 0.00 -0.302 N ATOM 80 H ARG A 13 7.530 3.033 1.175 0.00 0.00 +0.150 HD ATOM 81 O UNK A 12 8.540 0.181 0.410 0.00 0.00 -0.274 OA BRANCH 79 82 ATOM 82 CA ARG A 13 9.302 2.901 0.034 0.00 0.00 +0.159 C BRANCH 82 83 ATOM 83 C ARG A 13 10.125 3.414 1.246 0.00 0.00 +0.234 C ATOM 84 N TRP A 14 11.305 4.051 0.927 0.00 0.00 -0.301 N ATOM 85 H TRP A 14 11.372 4.453 -0.003 0.00 0.00 +0.150 HD ATOM 86 O ARG A 13 9.750 3.274 2.408 0.00 0.00 -0.274 OA BRANCH 84 87 ATOM 87 CA TRP A 14 12.045 4.788 1.962 0.00 0.00 +0.186 C BRANCH 87 88 ATOM 88 C TRP A 14 11.296 6.087 2.277 0.00 0.00 +0.326 C ATOM 89 O TRP A 14 10.469 6.651 1.567 0.00 0.00 -0.249 OA BRANCH 88 90 ATOM 90 OXT TRP A 14 11.662 6.628 3.459 0.00 0.00 -0.479 OA ATOM 91 HXT TRP A 14 11.084 7.415 3.560 0.00 0.00 +0.295 HD ENDBRANCH 88 90 ENDBRANCH 87 88 BRANCH 87 92 ATOM 92 CB TRP A 14 13.488 5.103 1.534 0.00 0.00 +0.071 C BRANCH 92 93 ATOM 93 CG TRP A 14 13.592 5.791 0.205 0.00 0.00 -0.020 A ATOM 94 CD2 TRP A 14 13.767 5.171 -1.073 0.00 0.00 +0.003 A ATOM 95 CE2 TRP A 14 13.758 6.177 -2.039 0.00 0.00 +0.047 A ATOM 96 CZ2 TRP A 14 13.842 5.916 -3.408 0.00 0.00 +0.026 A ATOM 97 CH2 TRP A 14 13.963 4.584 -3.806 0.00 0.00 +0.002 A ATOM 98 CZ3 TRP A 14 13.995 3.554 -2.869 0.00 0.00 +0.001 A ATOM 99 NE1 TRP A 14 13.662 7.377 -1.370 0.00 0.00 -0.360 N ATOM 100 HE1 TRP A 14 13.668 8.285 -1.815 0.00 0.00 +0.165 HD ATOM 101 CE3 TRP A 14 13.896 3.833 -1.504 0.00 0.00 +0.010 A ATOM 102 CD1 TRP A 14 13.522 7.152 -0.022 0.00 0.00 +0.087 A ENDBRANCH 92 93 ENDBRANCH 87 92 ENDBRANCH 84 87 ENDBRANCH 82 83 BRANCH 82 103 ATOM 103 CB ARG A 13 8.999 4.018 -0.979 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 CG ARG A 13 9.819 3.897 -2.266 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 CD ARG A 13 9.410 4.978 -3.272 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 NE ARG A 13 10.116 4.803 -4.528 0.00 0.00 -0.356 N ATOM 107 HE ARG A 13 10.338 3.829 -4.735 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 CZ ARG A 13 9.794 5.482 -5.649 0.00 0.00 +0.188 C ATOM 109 NH1 ARG A 13 9.139 6.577 -5.747 0.00 0.00 -0.269 NA ATOM 110 HH1 ARG A 13 8.891 6.916 -4.817 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 NH2 ARG A 13 10.273 4.892 -6.760 0.00 0.00 -0.370 N ATOM 112 HH21 ARG A 13 10.095 5.513 -7.546 0.00 0.00 +0.159 HD ATOM 113 HH22 ARG A 13 11.270 4.740 -6.686 0.00 0.00 +0.159 HD ENDBRANCH 108 111 ENDBRANCH 106 108 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 82 103 ENDBRANCH 79 82 ENDBRANCH 11 78 BRANCH 26 114 ATOM 114 N UNK A 2 -7.593 5.574 0.251 0.00 0.00 -0.302 N ATOM 115 H UNK A 2 -7.367 5.620 1.240 0.00 0.00 +0.150 HD ATOM 116 C ARG A 1 -8.653 6.330 -0.225 0.00 0.00 +0.230 C ATOM 117 O ARG A 1 -9.032 6.255 -1.391 0.00 0.00 -0.274 OA BRANCH 116 118 ATOM 118 CA ARG A 1 -9.158 7.356 0.820 0.00 0.00 +0.138 C BRANCH 118 119 ATOM 119 N ARG A 1 -8.246 8.517 0.745 0.00 0.00 -0.320 NA ATOM 120 H1 ARG A 1 -8.413 9.146 1.532 0.00 0.00 +0.119 HD ATOM 121 H2 ARG A 1 -7.283 8.194 0.824 0.00 0.00 +0.119 HD ENDBRANCH 118 119 BRANCH 118 122 ATOM 122 CB ARG A 1 -10.615 7.765 0.577 0.00 0.00 +0.029 C BRANCH 122 123 ATOM 123 CG ARG A 1 -11.069 8.870 1.544 0.00 0.00 +0.023 C BRANCH 123 124 ATOM 124 CD ARG A 1 -12.582 8.916 1.750 0.00 0.00 +0.115 C BRANCH 124 125 ATOM 125 NE ARG A 1 -13.051 7.803 2.557 0.00 0.00 -0.356 N ATOM 126 HE ARG A 1 -13.205 6.948 2.028 0.00 0.00 +0.162 HD BRANCH 125 127 ATOM 127 CZ ARG A 1 -12.636 7.512 3.808 0.00 0.00 +0.188 C ATOM 128 NH1 ARG A 1 -12.546 6.289 4.191 0.00 0.00 -0.269 NA ATOM 129 HH1 ARG A 1 -12.210 6.245 5.153 0.00 0.00 +0.190 HD BRANCH 127 130 ATOM 130 NH2 ARG A 1 -12.335 8.562 4.598 0.00 0.00 -0.370 N ATOM 131 HH21 ARG A 1 -12.995 9.324 4.503 0.00 0.00 +0.159 HD ATOM 132 HH22 ARG A 1 -12.168 8.338 5.572 0.00 0.00 +0.159 HD ENDBRANCH 127 130 ENDBRANCH 125 127 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 118 122 ENDBRANCH 116 118 ENDBRANCH 26 114 BRANCH 30 133 ATOM 133 CB PHE A 3 -7.267 1.443 -3.157 0.00 0.00 +0.067 C BRANCH 133 134 ATOM 134 CG PHE A 3 -7.893 0.697 -4.318 0.00 0.00 -0.045 A ATOM 135 CD2 PHE A 3 -8.644 1.399 -5.273 0.00 0.00 +0.004 A ATOM 136 CE2 PHE A 3 -9.334 0.715 -6.277 0.00 0.00 +0.000 A ATOM 137 CZ PHE A 3 -9.280 -0.675 -6.338 0.00 0.00 +0.000 A ATOM 138 CE1 PHE A 3 -8.509 -1.378 -5.410 0.00 0.00 +0.000 A ATOM 139 CD1 PHE A 3 -7.821 -0.695 -4.407 0.00 0.00 +0.004 A ENDBRANCH 133 134 ENDBRANCH 30 133 BRANCH 34 140 ATOM 140 C UNK A 4 -11.787 -0.124 -1.198 0.00 0.00 +0.053 C BRANCH 140 141 ATOM 141 C UNK A 4 -12.954 -0.626 -0.345 0.00 0.00 +0.118 C BRANCH 141 142 ATOM 142 N UNK A 4 -14.210 -0.138 -0.859 0.00 0.00 -0.356 N ATOM 143 H UNK A 4 -14.510 0.771 -0.519 0.00 0.00 +0.162 HD BRANCH 142 144 ATOM 144 C UNK A 4 -14.816 -0.456 -2.019 0.00 0.00 +0.188 C ATOM 145 N UNK A 4 -15.740 0.315 -2.486 0.00 0.00 -0.269 NA ATOM 146 H UNK A 4 -16.051 -0.063 -3.380 0.00 0.00 +0.190 HD BRANCH 144 147 ATOM 147 N UNK A 4 -14.429 -1.572 -2.667 0.00 0.00 -0.370 N ATOM 148 H UNK A 4 -15.175 -2.058 -3.155 0.00 0.00 +0.159 HD ATOM 149 H UNK A 4 -13.861 -2.222 -2.137 0.00 0.00 +0.159 HD ENDBRANCH 144 147 ENDBRANCH 142 144 ENDBRANCH 141 142 ENDBRANCH 140 141 ENDBRANCH 34 140 BRANCH 38 150 ATOM 150 CB LEU A 5 -9.137 -2.811 1.791 0.00 0.00 +0.034 C BRANCH 150 151 ATOM 151 CG LEU A 5 -10.199 -3.711 2.470 0.00 0.00 -0.015 C ATOM 152 CD2 LEU A 5 -9.659 -5.020 3.041 0.00 0.00 +0.007 C ATOM 153 CD1 LEU A 5 -11.461 -3.972 1.654 0.00 0.00 +0.007 C ENDBRANCH 150 151 ENDBRANCH 38 150 BRANCH 62 154 ATOM 154 CB GLN A 9 3.799 -6.982 -1.263 0.00 0.00 +0.041 C BRANCH 154 155 ATOM 155 CG GLN A 9 4.563 -8.263 -0.900 0.00 0.00 +0.098 C BRANCH 155 156 ATOM 156 CD GLN A 9 3.649 -9.435 -0.626 0.00 0.00 +0.211 C ATOM 157 OE1 GLN A 9 2.418 -9.355 -0.532 0.00 0.00 -0.276 OA ATOM 158 NE2 GLN A 9 4.290 -10.632 -0.479 0.00 0.00 -0.329 N ATOM 159 HE21 GLN A 9 5.283 -10.670 -0.267 0.00 0.00 +0.145 HD ATOM 160 HE22 GLN A 9 3.717 -11.415 -0.191 0.00 0.00 +0.145 HD ENDBRANCH 155 156 ENDBRANCH 154 155 ENDBRANCH 62 154 BRANCH 57 161 ATOM 161 CB ARG A 8 -0.968 -6.461 0.273 0.00 0.00 +0.033 C BRANCH 161 162 ATOM 162 CG ARG A 8 -0.468 -7.778 -0.317 0.00 0.00 +0.023 C BRANCH 162 163 ATOM 163 CD ARG A 8 -1.623 -8.581 -0.918 0.00 0.00 +0.115 C BRANCH 163 164 ATOM 164 NE ARG A 8 -1.126 -9.841 -1.413 0.00 0.00 -0.356 N ATOM 165 HE ARG A 8 -1.304 -10.020 -2.397 0.00 0.00 +0.162 HD BRANCH 164 166 ATOM 166 CZ ARG A 8 -0.903 -10.952 -0.684 0.00 0.00 +0.188 C ATOM 167 NH1 ARG A 8 -1.140 -11.165 0.553 0.00 0.00 -0.269 NA ATOM 168 HH1 ARG A 8 -1.565 -10.334 0.973 0.00 0.00 +0.190 HD BRANCH 166 169 ATOM 169 NH2 ARG A 8 -0.344 -11.928 -1.423 0.00 0.00 -0.370 N ATOM 170 HH21 ARG A 8 0.430 -11.584 -1.983 0.00 0.00 +0.159 HD ATOM 171 HH22 ARG A 8 -0.030 -12.666 -0.800 0.00 0.00 +0.159 HD ENDBRANCH 166 169 ENDBRANCH 164 166 ENDBRANCH 163 164 ENDBRANCH 162 163 ENDBRANCH 161 162 ENDBRANCH 57 161 BRANCH 6 172 ATOM 172 CB ARG A 11 8.768 -2.079 3.563 0.00 0.00 +0.033 C BRANCH 172 173 ATOM 173 CG ARG A 11 9.803 -1.022 3.173 0.00 0.00 +0.023 C BRANCH 173 174 ATOM 174 CD ARG A 11 10.740 -1.464 2.047 0.00 0.00 +0.115 C BRANCH 174 175 ATOM 175 NE ARG A 11 11.675 -2.478 2.540 0.00 0.00 -0.356 N ATOM 176 HE ARG A 11 11.712 -2.498 3.551 0.00 0.00 +0.162 HD BRANCH 175 177 ATOM 177 CZ ARG A 11 11.734 -3.727 2.036 0.00 0.00 +0.188 C ATOM 178 NH1 ARG A 11 11.531 -4.108 0.829 0.00 0.00 -0.269 NA ATOM 179 HH1 ARG A 11 11.339 -3.284 0.253 0.00 0.00 +0.190 HD BRANCH 177 180 ATOM 180 NH2 ARG A 11 12.033 -4.642 2.982 0.00 0.00 -0.370 N ATOM 181 HH21 ARG A 11 12.922 -4.446 3.422 0.00 0.00 +0.159 HD ATOM 182 HH22 ARG A 11 12.072 -5.559 2.545 0.00 0.00 +0.159 HD ENDBRANCH 177 180 ENDBRANCH 175 177 ENDBRANCH 174 175 ENDBRANCH 173 174 ENDBRANCH 172 173 ENDBRANCH 6 172 BRANCH 1 183 ATOM 183 CB LEU A 10 7.207 -5.229 1.607 0.00 0.00 +0.034 C BRANCH 183 185 ATOM 184 CD1 LEU A 10 8.334 -5.141 -0.707 0.00 0.00 +0.007 C ATOM 185 CG LEU A 10 7.764 -6.020 0.408 0.00 0.00 -0.015 C ATOM 186 CD2 LEU A 10 8.847 -6.987 0.893 0.00 0.00 +0.007 C ENDBRANCH 183 185 ENDBRANCH 1 183 TORSDOF 49