REMARK Name = BDB048974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 5 -6.904 -2.953 0.414 0.00 0.00 +0.159 C ATOM 2 C LEU A 5 -6.903 -3.586 1.833 0.00 0.00 +0.237 C ATOM 3 O LEU A 5 -7.992 -3.873 2.337 0.00 0.00 -0.274 OA ATOM 4 N PRO A 6 -5.757 -3.649 2.598 0.00 0.00 -0.288 N ATOM 5 CA PRO A 6 -4.344 -3.515 2.222 0.00 0.00 +0.162 C ATOM 6 CB PRO A 6 -3.662 -3.164 3.544 0.00 0.00 +0.033 C ATOM 7 CG PRO A 6 -4.463 -3.958 4.573 0.00 0.00 +0.021 C ATOM 8 C PRO A 6 -3.810 -4.877 1.719 0.00 0.00 +0.234 C ATOM 9 O PRO A 6 -4.273 -5.961 2.097 0.00 0.00 -0.274 OA ATOM 10 N UNK A 7 -2.789 -4.942 0.840 0.00 0.00 -0.302 N ATOM 11 H UNK A 7 -2.618 -5.905 0.563 0.00 0.00 +0.150 HD ATOM 12 C UNK A 7 -2.034 -3.901 0.130 0.00 0.00 +0.169 C ATOM 13 C UNK A 7 -1.567 -4.486 -1.214 0.00 0.00 +0.235 C ATOM 14 N ARG A 8 -0.819 -5.628 -1.279 0.00 0.00 -0.302 N ATOM 15 H ARG A 8 -0.529 -5.820 -2.232 0.00 0.00 +0.150 HD ATOM 16 CA ARG A 8 -0.215 -6.431 -0.205 0.00 0.00 +0.159 C ATOM 17 C ARG A 8 1.311 -6.242 -0.243 0.00 0.00 +0.234 C ATOM 18 N GLN A 9 1.930 -6.750 -1.357 0.00 0.00 -0.302 N ATOM 19 H GLN A 9 1.362 -6.926 -2.173 0.00 0.00 +0.150 HD ATOM 20 CA GLN A 9 3.328 -6.469 -1.635 0.00 0.00 +0.159 C ATOM 21 C GLN A 9 3.314 -5.198 -2.513 0.00 0.00 +0.234 C ATOM 22 N ALA A 10 4.321 -4.288 -2.400 0.00 0.00 -0.303 N ATOM 23 H ALA A 10 4.203 -3.482 -3.011 0.00 0.00 +0.149 HD ATOM 24 CA ALA A 10 5.238 -4.082 -1.275 0.00 0.00 +0.156 C ATOM 25 C ALA A 10 5.591 -2.577 -1.271 0.00 0.00 +0.234 C ATOM 26 N ARG A 11 6.172 -1.971 -0.197 0.00 0.00 -0.302 N ATOM 27 H ARG A 11 6.290 -0.992 -0.417 0.00 0.00 +0.150 HD ATOM 28 CA ARG A 11 6.157 -2.378 1.205 0.00 0.00 +0.159 C ATOM 29 C ARG A 11 5.572 -1.362 2.227 0.00 0.00 +0.234 C ATOM 30 N UNK A 12 5.825 -0.030 2.206 0.00 0.00 -0.302 N ATOM 31 H UNK A 12 5.441 0.441 3.028 0.00 0.00 +0.150 HD ATOM 32 C UNK A 12 6.469 0.863 1.239 0.00 0.00 +0.169 C ATOM 33 C UNK A 12 5.422 1.504 0.315 0.00 0.00 +0.100 C ATOM 34 S UNK A 12 6.172 2.277 -1.166 0.00 0.00 -0.158 S ATOM 35 C UNK A 12 5.064 3.730 -1.355 0.00 0.00 +0.078 C ATOM 36 C UNK A 12 3.618 3.329 -1.629 0.00 0.00 +0.107 C ATOM 37 C UNK A 12 2.684 4.533 -1.555 0.00 0.00 +0.219 C ATOM 38 N UNK A 12 1.312 4.271 -1.497 0.00 0.00 -0.269 N ATOM 39 C UNK A 12 0.835 2.988 -1.062 0.00 0.00 +0.221 C ATOM 40 N UNK A 12 -0.589 2.798 -1.091 0.00 0.00 -0.269 N ATOM 41 C UNK A 12 -1.148 1.563 -0.767 0.00 0.00 +0.219 C ATOM 42 C UNK A 12 -0.241 0.346 -0.889 0.00 0.00 +0.107 C ATOM 43 C UNK A 7 -0.968 -0.920 -0.455 0.00 0.00 +0.078 C ATOM 44 S UNK A 7 0.243 -2.181 0.078 0.00 0.00 -0.158 S ATOM 45 O UNK A 12 -2.313 1.453 -0.381 0.00 0.00 -0.275 OA ATOM 46 C UNK A 12 -1.391 3.943 -0.764 0.00 0.00 +0.221 C ATOM 47 N UNK A 12 -0.935 5.148 -1.391 0.00 0.00 -0.269 N ATOM 48 C UNK A 12 -1.756 6.269 -1.438 0.00 0.00 +0.219 C ATOM 49 O UNK A 12 -1.306 7.412 -1.335 0.00 0.00 -0.275 OA ATOM 50 C UNK A 12 -3.243 6.076 -1.684 0.00 0.00 +0.107 C ATOM 51 C UNK A 12 -4.092 6.552 -0.511 0.00 0.00 +0.078 C ATOM 52 S UNK A 2 -4.248 5.360 0.878 0.00 0.00 -0.158 S ATOM 53 C UNK A 2 -5.232 3.996 0.102 0.00 0.00 +0.100 C ATOM 54 C UNK A 2 -6.514 4.437 -0.602 0.00 0.00 +0.169 C ATOM 55 C UNK A 2 -7.236 3.208 -1.184 0.00 0.00 +0.235 C ATOM 56 O UNK A 2 -6.844 2.643 -2.205 0.00 0.00 -0.274 OA ATOM 57 N PHE A 3 -8.256 2.692 -0.404 0.00 0.00 -0.302 N ATOM 58 H PHE A 3 -7.867 2.070 0.311 0.00 0.00 +0.150 HD ATOM 59 CA PHE A 3 -9.447 2.143 -1.075 0.00 0.00 +0.163 C ATOM 60 C PHE A 3 -9.231 0.776 -1.779 0.00 0.00 +0.234 C ATOM 61 O PHE A 3 -9.189 0.649 -3.006 0.00 0.00 -0.274 OA ATOM 62 N ARG A 4 -9.113 -0.367 -1.035 0.00 0.00 -0.302 N ATOM 63 H ARG A 4 -8.885 -1.168 -1.613 0.00 0.00 +0.150 HD ATOM 64 CA ARG A 4 -9.049 -0.538 0.413 0.00 0.00 +0.159 C ATOM 65 C ARG A 4 -7.556 -0.488 0.821 0.00 0.00 +0.234 C ATOM 66 O ARG A 4 -7.094 0.584 1.238 0.00 0.00 -0.274 OA ATOM 67 C UNK A 12 0.471 5.416 -1.225 0.00 0.00 +0.221 C ATOM 68 O UNK A 12 3.132 5.681 -1.556 0.00 0.00 -0.275 OA ATOM 69 O ARG A 11 4.953 -1.784 3.209 0.00 0.00 -0.274 OA ATOM 70 O ALA A 10 5.403 -1.870 -2.264 0.00 0.00 -0.274 OA ATOM 71 CB ALA A 10 6.490 -4.925 -1.455 0.00 0.00 +0.038 C ATOM 72 O GLN A 9 2.441 -5.014 -3.364 0.00 0.00 -0.274 OA ATOM 73 O ARG A 8 1.919 -5.667 0.660 0.00 0.00 -0.274 OA ATOM 74 O UNK A 7 -1.858 -3.923 -2.273 0.00 0.00 -0.274 OA ATOM 75 C UNK A 7 -0.891 -3.301 0.965 0.00 0.00 +0.100 C ATOM 76 CD PRO A 6 -5.884 -3.901 4.034 0.00 0.00 +0.109 C ATOM 77 N LEU A 5 -6.672 -1.508 0.608 0.00 0.00 -0.302 N ATOM 78 H LEU A 5 -5.752 -1.251 0.947 0.00 0.00 +0.150 HD ENDROOT BRANCH 54 79 ATOM 79 N UNK A 2 -7.394 5.209 0.280 0.00 0.00 -0.302 N ATOM 80 H UNK A 2 -7.738 4.753 1.117 0.00 0.00 +0.150 HD ATOM 81 C ARG A 1 -7.976 6.393 -0.119 0.00 0.00 +0.230 C ATOM 82 O ARG A 1 -7.766 6.873 -1.229 0.00 0.00 -0.274 OA BRANCH 81 83 ATOM 83 CA ARG A 1 -8.917 7.064 0.919 0.00 0.00 +0.138 C BRANCH 83 84 ATOM 84 N ARG A 1 -8.566 6.673 2.299 0.00 0.00 -0.320 NA ATOM 85 H1 ARG A 1 -7.551 6.717 2.412 0.00 0.00 +0.119 HD ATOM 86 H2 ARG A 1 -8.864 5.718 2.492 0.00 0.00 +0.119 HD ENDBRANCH 83 84 BRANCH 83 87 ATOM 87 CB ARG A 1 -8.850 8.592 0.772 0.00 0.00 +0.029 C BRANCH 87 88 ATOM 88 CG ARG A 1 -9.880 9.339 1.631 0.00 0.00 +0.023 C BRANCH 88 89 ATOM 89 CD ARG A 1 -9.681 10.857 1.601 0.00 0.00 +0.115 C BRANCH 89 90 ATOM 90 NE ARG A 1 -9.860 11.406 0.261 0.00 0.00 -0.356 N ATOM 91 HE ARG A 1 -9.123 11.119 -0.367 0.00 0.00 +0.162 HD BRANCH 90 92 ATOM 92 CZ ARG A 1 -11.060 11.557 -0.339 0.00 0.00 +0.188 C ATOM 93 NH1 ARG A 1 -11.244 11.492 -1.610 0.00 0.00 -0.269 NA ATOM 94 HH1 ARG A 1 -10.354 11.296 -2.073 0.00 0.00 +0.190 HD BRANCH 92 95 ATOM 95 NH2 ARG A 1 -12.109 11.832 0.455 0.00 0.00 -0.370 N ATOM 96 HH21 ARG A 1 -11.920 12.597 1.087 0.00 0.00 +0.159 HD ATOM 97 HH22 ARG A 1 -12.905 12.061 -0.140 0.00 0.00 +0.159 HD ENDBRANCH 92 95 ENDBRANCH 90 92 ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 83 87 ENDBRANCH 81 83 ENDBRANCH 54 79 BRANCH 32 98 ATOM 98 C UNK A 12 7.167 1.980 2.037 0.00 0.00 +0.235 C ATOM 99 N ARG A 13 8.308 2.465 1.445 0.00 0.00 -0.302 N ATOM 100 H ARG A 13 8.460 2.264 0.454 0.00 0.00 +0.150 HD ATOM 101 O UNK A 12 6.721 2.407 3.099 0.00 0.00 -0.274 OA BRANCH 99 102 ATOM 102 CA ARG A 13 8.994 3.663 1.917 0.00 0.00 +0.159 C BRANCH 102 103 ATOM 103 C ARG A 13 10.024 4.073 0.840 0.00 0.00 +0.234 C ATOM 104 N TRP A 14 10.530 5.339 0.984 0.00 0.00 -0.301 N ATOM 105 H TRP A 14 10.228 5.888 1.787 0.00 0.00 +0.150 HD ATOM 106 O ARG A 13 10.336 3.308 -0.069 0.00 0.00 -0.274 OA BRANCH 104 107 ATOM 107 CA TRP A 14 11.808 5.771 0.393 0.00 0.00 +0.186 C BRANCH 107 108 ATOM 108 C TRP A 14 12.121 7.102 1.082 0.00 0.00 +0.326 C ATOM 109 O TRP A 14 11.441 7.613 1.968 0.00 0.00 -0.249 OA BRANCH 108 110 ATOM 110 OXT TRP A 14 13.271 7.684 0.705 0.00 0.00 -0.479 OA ATOM 111 HXT TRP A 14 13.339 8.486 1.266 0.00 0.00 +0.295 HD ENDBRANCH 108 110 ENDBRANCH 107 108 BRANCH 107 112 ATOM 112 CB TRP A 14 11.784 5.928 -1.136 0.00 0.00 +0.071 C BRANCH 112 113 ATOM 113 CG TRP A 14 12.865 5.109 -1.796 0.00 0.00 -0.020 A ATOM 114 CD2 TRP A 14 14.211 5.506 -2.105 0.00 0.00 +0.003 A ATOM 115 CE2 TRP A 14 14.870 4.388 -2.615 0.00 0.00 +0.047 A ATOM 116 CZ2 TRP A 14 16.212 4.406 -3.007 0.00 0.00 +0.026 A ATOM 117 CH2 TRP A 14 16.911 5.606 -2.878 0.00 0.00 +0.002 A ATOM 118 CZ3 TRP A 14 16.286 6.742 -2.371 0.00 0.00 +0.001 A ATOM 119 NE1 TRP A 14 13.960 3.357 -2.637 0.00 0.00 -0.360 N ATOM 120 HE1 TRP A 14 14.169 2.414 -2.921 0.00 0.00 +0.165 HD ATOM 121 CE3 TRP A 14 14.939 6.709 -1.984 0.00 0.00 +0.010 A ATOM 122 CD1 TRP A 14 12.749 3.788 -2.178 0.00 0.00 +0.087 A ENDBRANCH 112 113 ENDBRANCH 107 112 ENDBRANCH 104 107 ENDBRANCH 102 103 BRANCH 102 123 ATOM 123 CB ARG A 13 9.635 3.524 3.313 0.00 0.00 +0.033 C BRANCH 123 124 ATOM 124 CG ARG A 13 10.261 2.166 3.666 0.00 0.00 +0.023 C BRANCH 124 125 ATOM 125 CD ARG A 13 11.319 1.634 2.703 0.00 0.00 +0.115 C BRANCH 125 126 ATOM 126 NE ARG A 13 12.466 2.532 2.652 0.00 0.00 -0.356 N ATOM 127 HE ARG A 13 12.867 2.698 3.570 0.00 0.00 +0.162 HD BRANCH 126 128 ATOM 128 CZ ARG A 13 13.446 2.385 1.732 0.00 0.00 +0.188 C ATOM 129 NH1 ARG A 13 13.411 1.783 0.605 0.00 0.00 -0.269 NA ATOM 130 HH1 ARG A 13 12.475 1.413 0.432 0.00 0.00 +0.190 HD BRANCH 128 131 ATOM 131 NH2 ARG A 13 14.567 3.034 2.108 0.00 0.00 -0.370 N ATOM 132 HH21 ARG A 13 14.386 4.004 2.341 0.00 0.00 +0.159 HD ATOM 133 HH22 ARG A 13 15.234 3.000 1.339 0.00 0.00 +0.159 HD ENDBRANCH 128 131 ENDBRANCH 126 128 ENDBRANCH 125 126 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 102 123 ENDBRANCH 99 102 ENDBRANCH 32 98 BRANCH 1 134 ATOM 134 CB LEU A 5 -5.999 -3.529 -0.679 0.00 0.00 +0.034 C BRANCH 134 136 ATOM 135 CD1 LEU A 5 -6.485 -6.045 -0.542 0.00 0.00 +0.007 C ATOM 136 CG LEU A 5 -6.499 -4.794 -1.419 0.00 0.00 -0.015 C ATOM 137 CD2 LEU A 5 -7.872 -4.611 -2.068 0.00 0.00 +0.007 C ENDBRANCH 134 136 ENDBRANCH 1 134 BRANCH 16 138 ATOM 138 CB ARG A 8 -0.663 -7.890 -0.346 0.00 0.00 +0.033 C BRANCH 138 139 ATOM 139 CG ARG A 8 -0.318 -8.713 0.896 0.00 0.00 +0.023 C BRANCH 139 140 ATOM 140 CD ARG A 8 -0.820 -10.152 0.759 0.00 0.00 +0.115 C BRANCH 140 141 ATOM 141 NE ARG A 8 -0.439 -10.934 1.923 0.00 0.00 -0.356 N ATOM 142 HE ARG A 8 -0.840 -10.569 2.779 0.00 0.00 +0.162 HD BRANCH 141 143 ATOM 143 CZ ARG A 8 0.804 -11.419 2.129 0.00 0.00 +0.188 C ATOM 144 NH1 ARG A 8 1.767 -11.554 1.290 0.00 0.00 -0.269 NA ATOM 145 HH1 ARG A 8 1.446 -11.223 0.369 0.00 0.00 +0.190 HD BRANCH 143 146 ATOM 146 NH2 ARG A 8 0.977 -11.820 3.404 0.00 0.00 -0.370 N ATOM 147 HH21 ARG A 8 0.237 -12.437 3.711 0.00 0.00 +0.159 HD ATOM 148 HH22 ARG A 8 1.870 -12.292 3.484 0.00 0.00 +0.159 HD ENDBRANCH 143 146 ENDBRANCH 141 143 ENDBRANCH 140 141 ENDBRANCH 139 140 ENDBRANCH 138 139 ENDBRANCH 16 138 BRANCH 20 149 ATOM 149 CB GLN A 9 3.977 -7.628 -2.404 0.00 0.00 +0.041 C BRANCH 149 150 ATOM 150 CG GLN A 9 4.522 -8.721 -1.481 0.00 0.00 +0.098 C BRANCH 150 151 ATOM 151 CD GLN A 9 3.463 -9.459 -0.692 0.00 0.00 +0.211 C ATOM 152 OE1 GLN A 9 2.298 -9.598 -1.054 0.00 0.00 -0.276 OA ATOM 153 NE2 GLN A 9 3.926 -10.023 0.461 0.00 0.00 -0.329 N ATOM 154 HE21 GLN A 9 4.903 -10.220 0.606 0.00 0.00 +0.145 HD ATOM 155 HE22 GLN A 9 3.266 -10.596 0.992 0.00 0.00 +0.145 HD ENDBRANCH 150 151 ENDBRANCH 149 150 ENDBRANCH 20 149 BRANCH 59 156 ATOM 156 CB PHE A 3 -10.049 3.190 -2.043 0.00 0.00 +0.067 C BRANCH 156 157 ATOM 157 CG PHE A 3 -11.550 3.080 -2.151 0.00 0.00 -0.045 A ATOM 158 CD2 PHE A 3 -12.376 3.634 -1.162 0.00 0.00 +0.004 A ATOM 159 CE2 PHE A 3 -13.764 3.533 -1.259 0.00 0.00 +0.000 A ATOM 160 CZ PHE A 3 -14.338 2.885 -2.354 0.00 0.00 +0.000 A ATOM 161 CE1 PHE A 3 -13.526 2.334 -3.343 0.00 0.00 +0.000 A ATOM 162 CD1 PHE A 3 -12.137 2.426 -3.241 0.00 0.00 +0.004 A ENDBRANCH 156 157 ENDBRANCH 59 156 BRANCH 28 163 ATOM 163 CB ARG A 11 7.505 -2.920 1.721 0.00 0.00 +0.033 C BRANCH 163 164 ATOM 164 CG ARG A 11 8.749 -2.032 1.579 0.00 0.00 +0.023 C BRANCH 164 165 ATOM 165 CD ARG A 11 9.327 -1.888 0.170 0.00 0.00 +0.115 C BRANCH 165 166 ATOM 166 NE ARG A 11 9.479 -3.154 -0.530 0.00 0.00 -0.356 N ATOM 167 HE ARG A 11 9.348 -3.034 -1.530 0.00 0.00 +0.162 HD BRANCH 166 168 ATOM 168 CZ ARG A 11 10.504 -4.001 -0.290 0.00 0.00 +0.188 C ATOM 169 NH1 ARG A 11 10.801 -4.570 0.815 0.00 0.00 -0.269 NA ATOM 170 HH1 ARG A 11 10.095 -4.331 1.510 0.00 0.00 +0.190 HD BRANCH 168 171 ATOM 171 NH2 ARG A 11 11.240 -4.250 -1.389 0.00 0.00 -0.370 N ATOM 172 HH21 ARG A 11 12.007 -4.868 -1.129 0.00 0.00 +0.159 HD ATOM 173 HH22 ARG A 11 11.617 -3.411 -1.812 0.00 0.00 +0.159 HD ENDBRANCH 168 171 ENDBRANCH 166 168 ENDBRANCH 165 166 ENDBRANCH 164 165 ENDBRANCH 163 164 ENDBRANCH 28 163 BRANCH 64 174 ATOM 174 CB ARG A 4 -9.879 -1.732 0.877 0.00 0.00 +0.033 C BRANCH 174 175 ATOM 175 CG ARG A 4 -11.377 -1.417 1.013 0.00 0.00 +0.023 C BRANCH 175 176 ATOM 176 CD ARG A 4 -12.209 -2.707 1.029 0.00 0.00 +0.115 C BRANCH 176 177 ATOM 177 NE ARG A 4 -12.212 -3.291 -0.299 0.00 0.00 -0.356 N ATOM 178 HE ARG A 4 -12.637 -2.688 -1.004 0.00 0.00 +0.162 HD BRANCH 177 179 ATOM 179 CZ ARG A 4 -12.478 -4.601 -0.493 0.00 0.00 +0.188 C ATOM 180 NH1 ARG A 4 -12.506 -5.486 0.439 0.00 0.00 -0.269 NA ATOM 181 HH1 ARG A 4 -12.747 -6.395 0.043 0.00 0.00 +0.190 HD BRANCH 179 182 ATOM 182 NH2 ARG A 4 -12.685 -4.882 -1.791 0.00 0.00 -0.370 N ATOM 183 HH21 ARG A 4 -12.604 -5.861 -2.035 0.00 0.00 +0.159 HD ATOM 184 HH22 ARG A 4 -12.152 -4.300 -2.430 0.00 0.00 +0.159 HD ENDBRANCH 179 182 ENDBRANCH 177 179 ENDBRANCH 176 177 ENDBRANCH 175 176 ENDBRANCH 174 175 ENDBRANCH 64 174 TORSDOF 48