REMARK Name = BDB049011 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 10 5.585 -3.607 0.994 0.00 0.00 +0.159 C ATOM 2 C LEU A 10 5.197 -2.142 0.692 0.00 0.00 +0.234 C ATOM 3 O LEU A 10 4.050 -1.727 0.852 0.00 0.00 -0.274 OA ATOM 4 N ARG A 11 6.183 -1.320 0.197 0.00 0.00 -0.302 N ATOM 5 H ARG A 11 6.108 -0.428 0.672 0.00 0.00 +0.150 HD ATOM 6 CA ARG A 11 6.313 -1.064 -1.246 0.00 0.00 +0.159 C ATOM 7 C ARG A 11 5.270 -0.049 -1.774 0.00 0.00 +0.234 C ATOM 8 O ARG A 11 4.114 -0.358 -2.063 0.00 0.00 -0.274 OA ATOM 9 N UNK A 12 5.674 1.262 -1.951 0.00 0.00 -0.302 N ATOM 10 H UNK A 12 4.918 1.726 -2.447 0.00 0.00 +0.150 HD ATOM 11 C UNK A 12 6.086 2.131 -0.824 0.00 0.00 +0.169 C ATOM 12 C UNK A 12 4.964 2.332 0.214 0.00 0.00 +0.100 C ATOM 13 S UNK A 12 3.573 3.274 -0.527 0.00 0.00 -0.158 S ATOM 14 C UNK A 12 3.873 4.922 0.215 0.00 0.00 +0.078 C ATOM 15 C UNK A 12 2.903 5.209 1.358 0.00 0.00 +0.107 C ATOM 16 C UNK A 12 1.591 5.746 0.809 0.00 0.00 +0.219 C ATOM 17 O UNK A 12 1.554 6.907 0.393 0.00 0.00 -0.275 OA ATOM 18 N UNK A 12 0.499 4.903 0.755 0.00 0.00 -0.269 N ATOM 19 C UNK A 12 -0.682 5.349 0.067 0.00 0.00 +0.221 C ATOM 20 N UNK A 12 -1.389 4.224 -0.487 0.00 0.00 -0.269 N ATOM 21 C UNK A 12 -1.959 4.341 -1.748 0.00 0.00 +0.219 C ATOM 22 C UNK A 12 -2.868 3.198 -2.196 0.00 0.00 +0.107 C ATOM 23 C UNK A 2 -3.672 3.521 -3.452 0.00 0.00 +0.078 C ATOM 24 S UNK A 2 -5.022 4.716 -3.151 0.00 0.00 -0.158 S ATOM 25 C UNK A 2 -6.298 3.619 -2.387 0.00 0.00 +0.100 C ATOM 26 C UNK A 2 -6.974 4.201 -1.124 0.00 0.00 +0.169 C ATOM 27 C UNK A 2 -6.225 3.685 0.122 0.00 0.00 +0.235 C ATOM 28 N PHE A 3 -6.664 2.585 0.812 0.00 0.00 -0.302 N ATOM 29 H PHE A 3 -6.052 2.379 1.590 0.00 0.00 +0.150 HD ATOM 30 CA PHE A 3 -8.007 1.943 0.893 0.00 0.00 +0.163 C ATOM 31 C PHE A 3 -8.309 1.076 -0.362 0.00 0.00 +0.234 C ATOM 32 N ARG A 4 -8.998 -0.103 -0.248 0.00 0.00 -0.302 N ATOM 33 H ARG A 4 -9.023 -0.611 -1.121 0.00 0.00 +0.150 HD ATOM 34 CA ARG A 4 -9.755 -0.603 0.888 0.00 0.00 +0.159 C ATOM 35 C ARG A 4 -8.992 -1.468 1.912 0.00 0.00 +0.234 C ATOM 36 N LEU A 5 -8.554 -2.737 1.718 0.00 0.00 -0.302 N ATOM 37 H LEU A 5 -8.155 -3.038 2.602 0.00 0.00 +0.150 HD ATOM 38 CA LEU A 5 -7.953 -3.440 0.578 0.00 0.00 +0.159 C ATOM 39 C LEU A 5 -6.544 -2.852 0.332 0.00 0.00 +0.234 C ATOM 40 N VAL A 6 -5.431 -3.495 0.812 0.00 0.00 -0.302 N ATOM 41 H VAL A 6 -4.615 -2.895 0.774 0.00 0.00 +0.150 HD ATOM 42 CA VAL A 6 -5.334 -4.768 1.540 0.00 0.00 +0.161 C ATOM 43 C VAL A 6 -4.090 -4.925 2.453 0.00 0.00 +0.234 C ATOM 44 N UNK A 7 -2.834 -4.528 2.140 0.00 0.00 -0.302 N ATOM 45 H UNK A 7 -2.211 -4.767 2.901 0.00 0.00 +0.150 HD ATOM 46 C UNK A 7 -2.215 -4.015 0.908 0.00 0.00 +0.169 C ATOM 47 C UNK A 7 -1.546 -2.651 1.104 0.00 0.00 +0.100 C ATOM 48 S UNK A 7 -2.753 -1.356 1.581 0.00 0.00 -0.158 S ATOM 49 C UNK A 7 -1.564 -0.031 1.960 0.00 0.00 +0.078 C ATOM 50 C UNK A 7 -2.258 1.208 2.510 0.00 0.00 +0.107 C ATOM 51 C UNK A 7 -1.192 2.272 2.688 0.00 0.00 +0.219 C ATOM 52 N UNK A 7 -0.952 3.162 1.649 0.00 0.00 -0.269 N ATOM 53 O UNK A 7 -0.504 2.267 3.709 0.00 0.00 -0.275 OA ATOM 54 C UNK A 7 -1.214 -5.033 0.322 0.00 0.00 +0.235 C ATOM 55 O UNK A 7 -1.271 -5.340 -0.875 0.00 0.00 -0.274 OA ATOM 56 N ARG A 8 -0.211 -5.620 1.036 0.00 0.00 -0.302 N ATOM 57 H ARG A 8 0.290 -6.257 0.430 0.00 0.00 +0.150 HD ATOM 58 CA ARG A 8 0.477 -5.184 2.251 0.00 0.00 +0.159 C ATOM 59 C ARG A 8 1.634 -4.146 2.095 0.00 0.00 +0.234 C ATOM 60 O ARG A 8 2.001 -3.495 3.081 0.00 0.00 -0.274 OA ATOM 61 N GLN A 9 2.210 -3.872 0.890 0.00 0.00 -0.302 N ATOM 62 H GLN A 9 2.828 -3.057 0.958 0.00 0.00 +0.150 HD ATOM 63 CA GLN A 9 2.634 -4.850 -0.107 0.00 0.00 +0.159 C ATOM 64 C GLN A 9 4.092 -5.321 0.092 0.00 0.00 +0.234 C ATOM 65 O GLN A 9 4.345 -6.507 0.306 0.00 0.00 -0.274 OA ATOM 66 O VAL A 6 -4.199 -5.547 3.518 0.00 0.00 -0.274 OA ATOM 67 O LEU A 5 -6.394 -1.762 -0.225 0.00 0.00 -0.274 OA ATOM 68 O ARG A 4 -8.828 -1.021 3.057 0.00 0.00 -0.274 OA ATOM 69 O PHE A 3 -7.907 1.388 -1.483 0.00 0.00 -0.274 OA ATOM 70 O UNK A 2 -5.157 4.185 0.494 0.00 0.00 -0.274 OA ATOM 71 O UNK A 12 -1.696 5.278 -2.499 0.00 0.00 -0.275 OA ATOM 72 C UNK A 7 -1.711 3.165 0.425 0.00 0.00 +0.221 C ATOM 73 C UNK A 12 0.350 3.781 1.641 0.00 0.00 +0.221 C ATOM 74 N LEU A 10 5.118 -4.439 -0.113 0.00 0.00 -0.302 N ATOM 75 H LEU A 10 5.897 -4.961 -0.495 0.00 0.00 +0.150 HD ENDROOT BRANCH 26 76 ATOM 76 N UNK A 2 -7.024 5.662 -1.174 0.00 0.00 -0.302 N ATOM 77 H UNK A 2 -6.218 6.152 -1.568 0.00 0.00 +0.150 HD ATOM 78 C ARG A 1 -7.944 6.450 -0.539 0.00 0.00 +0.230 C ATOM 79 O ARG A 1 -8.845 6.006 0.167 0.00 0.00 -0.274 OA BRANCH 78 80 ATOM 80 CA ARG A 1 -7.771 7.959 -0.819 0.00 0.00 +0.138 C BRANCH 80 81 ATOM 81 N ARG A 1 -6.322 8.268 -0.930 0.00 0.00 -0.320 NA ATOM 82 H1 ARG A 1 -5.870 8.042 -0.042 0.00 0.00 +0.119 HD ATOM 83 H2 ARG A 1 -6.220 9.275 -1.054 0.00 0.00 +0.119 HD ENDBRANCH 80 81 BRANCH 80 84 ATOM 84 CB ARG A 1 -8.476 8.336 -2.132 0.00 0.00 +0.029 C BRANCH 84 85 ATOM 85 CG ARG A 1 -9.736 9.193 -1.934 0.00 0.00 +0.023 C BRANCH 85 86 ATOM 86 CD ARG A 1 -9.437 10.671 -1.679 0.00 0.00 +0.115 C BRANCH 86 87 ATOM 87 NE ARG A 1 -8.881 10.886 -0.352 0.00 0.00 -0.356 N ATOM 88 HE ARG A 1 -8.134 11.571 -0.342 0.00 0.00 +0.162 HD BRANCH 87 89 ATOM 89 CZ ARG A 1 -9.681 11.010 0.734 0.00 0.00 +0.188 C ATOM 90 NH1 ARG A 1 -10.958 10.906 0.727 0.00 0.00 -0.269 NA ATOM 91 HH1 ARG A 1 -11.331 11.061 1.663 0.00 0.00 +0.190 HD BRANCH 89 92 ATOM 92 NH2 ARG A 1 -8.959 11.259 1.842 0.00 0.00 -0.370 N ATOM 93 HH21 ARG A 1 -8.125 10.677 1.878 0.00 0.00 +0.159 HD ATOM 94 HH22 ARG A 1 -9.478 11.145 2.702 0.00 0.00 +0.159 HD ENDBRANCH 89 92 ENDBRANCH 87 89 ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 80 84 ENDBRANCH 78 80 ENDBRANCH 26 76 BRANCH 11 95 ATOM 95 C UNK A 12 7.387 1.663 -0.162 0.00 0.00 +0.235 C ATOM 96 N ARG A 13 8.498 1.716 -0.990 0.00 0.00 -0.302 N ATOM 97 H ARG A 13 8.267 1.656 -1.974 0.00 0.00 +0.150 HD ATOM 98 O UNK A 12 7.420 1.269 0.999 0.00 0.00 -0.274 OA BRANCH 96 99 ATOM 99 CA ARG A 13 9.738 1.021 -0.579 0.00 0.00 +0.159 C BRANCH 99 100 ATOM 100 C ARG A 13 10.338 1.685 0.684 0.00 0.00 +0.234 C ATOM 101 N TRP A 14 10.259 3.059 0.692 0.00 0.00 -0.301 N ATOM 102 H TRP A 14 9.820 3.522 -0.102 0.00 0.00 +0.150 HD ATOM 103 O ARG A 13 10.950 1.054 1.540 0.00 0.00 -0.274 OA BRANCH 101 104 ATOM 104 CA TRP A 14 10.765 3.873 1.796 0.00 0.00 +0.186 C BRANCH 104 105 ATOM 105 C TRP A 14 10.035 5.207 1.710 0.00 0.00 +0.326 C ATOM 106 O TRP A 14 9.806 5.817 0.671 0.00 0.00 -0.249 OA BRANCH 105 107 ATOM 107 OXT TRP A 14 9.648 5.697 2.901 0.00 0.00 -0.479 OA ATOM 108 HXT TRP A 14 9.307 6.597 2.718 0.00 0.00 +0.295 HD ENDBRANCH 105 107 ENDBRANCH 104 105 BRANCH 104 109 ATOM 109 CB TRP A 14 12.277 4.089 1.678 0.00 0.00 +0.071 C BRANCH 109 110 ATOM 110 CG TRP A 14 12.875 4.817 2.842 0.00 0.00 -0.020 A ATOM 111 CD2 TRP A 14 13.146 6.219 2.944 0.00 0.00 +0.003 A ATOM 112 CE2 TRP A 14 13.729 6.444 4.192 0.00 0.00 +0.047 A ATOM 113 CZ2 TRP A 14 14.134 7.715 4.622 0.00 0.00 +0.026 A ATOM 114 CH2 TRP A 14 13.924 8.788 3.754 0.00 0.00 +0.002 A ATOM 115 CZ3 TRP A 14 13.340 8.599 2.503 0.00 0.00 +0.001 A ATOM 116 NE1 TRP A 14 13.805 5.226 4.830 0.00 0.00 -0.360 N ATOM 117 HE1 TRP A 14 14.183 5.094 5.756 0.00 0.00 +0.165 HD ATOM 118 CE3 TRP A 14 12.950 7.323 2.086 0.00 0.00 +0.010 A ATOM 119 CD1 TRP A 14 13.292 4.240 4.028 0.00 0.00 +0.087 A ENDBRANCH 109 110 ENDBRANCH 104 109 ENDBRANCH 101 104 ENDBRANCH 99 100 BRANCH 99 120 ATOM 120 CB ARG A 13 10.753 1.091 -1.730 0.00 0.00 +0.033 C BRANCH 120 121 ATOM 121 CG ARG A 13 11.965 0.172 -1.521 0.00 0.00 +0.023 C BRANCH 121 122 ATOM 122 CD ARG A 13 13.024 0.372 -2.610 0.00 0.00 +0.115 C BRANCH 122 123 ATOM 123 NE ARG A 13 13.672 1.668 -2.421 0.00 0.00 -0.356 N ATOM 124 HE ARG A 13 14.095 1.720 -1.494 0.00 0.00 +0.162 HD BRANCH 123 125 ATOM 125 CZ ARG A 13 14.583 2.150 -3.295 0.00 0.00 +0.188 C ATOM 126 NH1 ARG A 13 15.718 2.572 -2.873 0.00 0.00 -0.269 NA ATOM 127 HH1 ARG A 13 16.279 2.898 -3.663 0.00 0.00 +0.190 HD BRANCH 125 128 ATOM 128 NH2 ARG A 13 14.186 2.189 -4.580 0.00 0.00 -0.370 N ATOM 129 HH21 ARG A 13 14.722 2.817 -5.163 0.00 0.00 +0.159 HD ATOM 130 HH22 ARG A 13 13.196 2.376 -4.657 0.00 0.00 +0.159 HD ENDBRANCH 125 128 ENDBRANCH 123 125 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 99 120 ENDBRANCH 96 99 ENDBRANCH 11 95 BRANCH 42 131 ATOM 131 CB VAL A 6 -5.578 -6.004 0.627 0.00 0.00 +0.012 C ATOM 132 CG2 VAL A 6 -5.857 -7.268 1.447 0.00 0.00 +0.009 C ATOM 133 CG1 VAL A 6 -4.470 -6.283 -0.384 0.00 0.00 +0.009 C ENDBRANCH 42 131 BRANCH 1 134 ATOM 134 CB LEU A 10 7.094 -3.755 1.307 0.00 0.00 +0.034 C BRANCH 134 136 ATOM 135 CD1 LEU A 10 7.848 -6.156 0.810 0.00 0.00 +0.007 C ATOM 136 CG LEU A 10 7.541 -5.115 1.890 0.00 0.00 -0.015 C ATOM 137 CD2 LEU A 10 8.810 -4.916 2.729 0.00 0.00 +0.007 C ENDBRANCH 134 136 ENDBRANCH 1 134 BRANCH 6 138 ATOM 138 CB ARG A 11 6.353 -2.315 -2.135 0.00 0.00 +0.033 C BRANCH 138 139 ATOM 139 CG ARG A 11 6.677 -1.976 -3.598 0.00 0.00 +0.023 C BRANCH 139 140 ATOM 140 CD ARG A 11 7.201 -3.180 -4.389 0.00 0.00 +0.115 C BRANCH 140 141 ATOM 141 NE ARG A 11 8.611 -3.405 -4.097 0.00 0.00 -0.356 N ATOM 142 HE ARG A 11 8.784 -3.677 -3.142 0.00 0.00 +0.162 HD BRANCH 141 143 ATOM 143 CZ ARG A 11 9.629 -2.673 -4.596 0.00 0.00 +0.188 C ATOM 144 NH1 ARG A 11 10.630 -2.365 -3.857 0.00 0.00 -0.269 NA ATOM 145 HH1 ARG A 11 11.304 -1.840 -4.415 0.00 0.00 +0.190 HD BRANCH 143 146 ATOM 146 NH2 ARG A 11 9.532 -2.357 -5.901 0.00 0.00 -0.370 N ATOM 147 HH21 ARG A 11 9.064 -3.094 -6.422 0.00 0.00 +0.159 HD ATOM 148 HH22 ARG A 11 10.399 -2.095 -6.354 0.00 0.00 +0.159 HD ENDBRANCH 143 146 ENDBRANCH 141 143 ENDBRANCH 140 141 ENDBRANCH 139 140 ENDBRANCH 138 139 ENDBRANCH 6 138 BRANCH 30 149 ATOM 149 CB PHE A 3 -9.070 2.922 1.438 0.00 0.00 +0.067 C BRANCH 149 150 ATOM 150 CG PHE A 3 -10.513 2.844 0.997 0.00 0.00 -0.045 A ATOM 151 CD2 PHE A 3 -11.506 2.398 1.885 0.00 0.00 +0.004 A ATOM 152 CE2 PHE A 3 -12.854 2.403 1.515 0.00 0.00 +0.000 A ATOM 153 CZ PHE A 3 -13.228 2.873 0.260 0.00 0.00 +0.000 A ATOM 154 CE1 PHE A 3 -12.257 3.332 -0.627 0.00 0.00 +0.000 A ATOM 155 CD1 PHE A 3 -10.908 3.315 -0.262 0.00 0.00 +0.004 A ENDBRANCH 149 150 ENDBRANCH 30 149 BRANCH 34 156 ATOM 156 CB ARG A 4 -11.118 -1.220 0.538 0.00 0.00 +0.033 C BRANCH 156 157 ATOM 157 CG ARG A 4 -11.780 -0.676 -0.730 0.00 0.00 +0.023 C BRANCH 157 158 ATOM 158 CD ARG A 4 -13.284 -0.946 -0.807 0.00 0.00 +0.115 C BRANCH 158 159 ATOM 159 NE ARG A 4 -13.589 -2.363 -0.864 0.00 0.00 -0.356 N ATOM 160 HE ARG A 4 -13.172 -2.836 -1.658 0.00 0.00 +0.162 HD BRANCH 159 161 ATOM 161 CZ ARG A 4 -13.799 -3.175 0.191 0.00 0.00 +0.188 C ATOM 162 NH1 ARG A 4 -13.963 -2.877 1.423 0.00 0.00 -0.269 NA ATOM 163 HH1 ARG A 4 -13.904 -1.864 1.544 0.00 0.00 +0.190 HD BRANCH 161 164 ATOM 164 NH2 ARG A 4 -13.850 -4.470 -0.179 0.00 0.00 -0.370 N ATOM 165 HH21 ARG A 4 -14.148 -5.016 0.625 0.00 0.00 +0.159 HD ATOM 166 HH22 ARG A 4 -14.495 -4.623 -0.944 0.00 0.00 +0.159 HD ENDBRANCH 161 164 ENDBRANCH 159 161 ENDBRANCH 158 159 ENDBRANCH 157 158 ENDBRANCH 156 157 ENDBRANCH 34 156 BRANCH 38 167 ATOM 167 CB LEU A 5 -8.754 -3.584 -0.718 0.00 0.00 +0.034 C BRANCH 167 168 ATOM 168 CG LEU A 5 -9.889 -4.636 -0.683 0.00 0.00 -0.015 C ATOM 169 CD2 LEU A 5 -9.389 -6.064 -0.453 0.00 0.00 +0.007 C ATOM 170 CD1 LEU A 5 -10.665 -4.590 -2.004 0.00 0.00 +0.007 C ENDBRANCH 167 168 ENDBRANCH 38 167 BRANCH 63 171 ATOM 171 CB GLN A 9 2.373 -4.342 -1.530 0.00 0.00 +0.041 C BRANCH 171 172 ATOM 172 CG GLN A 9 2.350 -5.481 -2.562 0.00 0.00 +0.098 C BRANCH 172 173 ATOM 173 CD GLN A 9 3.734 -6.000 -2.894 0.00 0.00 +0.211 C ATOM 174 OE1 GLN A 9 4.687 -5.269 -3.134 0.00 0.00 -0.276 OA ATOM 175 NE2 GLN A 9 3.859 -7.357 -2.918 0.00 0.00 -0.329 N ATOM 176 HE21 GLN A 9 4.812 -7.684 -3.007 0.00 0.00 +0.145 HD ATOM 177 HE22 GLN A 9 3.324 -7.905 -2.232 0.00 0.00 +0.145 HD ENDBRANCH 172 173 ENDBRANCH 171 172 ENDBRANCH 63 171 BRANCH 58 178 ATOM 178 CB ARG A 8 0.875 -6.357 3.174 0.00 0.00 +0.033 C BRANCH 178 179 ATOM 179 CG ARG A 8 1.797 -7.430 2.579 0.00 0.00 +0.023 C BRANCH 179 180 ATOM 180 CD ARG A 8 1.040 -8.586 1.923 0.00 0.00 +0.115 C BRANCH 180 181 ATOM 181 NE ARG A 8 1.962 -9.552 1.329 0.00 0.00 -0.356 N ATOM 182 HE ARG A 8 1.787 -10.492 1.672 0.00 0.00 +0.162 HD BRANCH 181 183 ATOM 183 CZ ARG A 8 2.202 -9.559 -0.000 0.00 0.00 +0.188 C ATOM 184 NH1 ARG A 8 2.756 -8.624 -0.681 0.00 0.00 -0.269 NA ATOM 185 HH1 ARG A 8 3.127 -7.942 0.008 0.00 0.00 +0.190 HD BRANCH 183 186 ATOM 186 NH2 ARG A 8 1.799 -10.688 -0.606 0.00 0.00 -0.370 N ATOM 187 HH21 ARG A 8 0.830 -10.920 -0.431 0.00 0.00 +0.159 HD ATOM 188 HH22 ARG A 8 1.955 -10.613 -1.606 0.00 0.00 +0.159 HD ENDBRANCH 183 186 ENDBRANCH 181 183 ENDBRANCH 180 181 ENDBRANCH 179 180 ENDBRANCH 178 179 ENDBRANCH 58 178 TORSDOF 51