REMARK Name = BDB048980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 10 6.022 -3.710 -0.522 0.00 0.00 +0.159 C ATOM 2 C LEU A 10 6.935 -2.463 -0.710 0.00 0.00 +0.234 C ATOM 3 O LEU A 10 7.277 -2.080 -1.833 0.00 0.00 -0.274 OA ATOM 4 N ARG A 11 7.423 -1.764 0.358 0.00 0.00 -0.302 N ATOM 5 H ARG A 11 8.106 -1.067 0.093 0.00 0.00 +0.150 HD ATOM 6 CA ARG A 11 6.929 -1.701 1.722 0.00 0.00 +0.159 C ATOM 7 C ARG A 11 6.436 -0.327 2.265 0.00 0.00 +0.234 C ATOM 8 O ARG A 11 6.036 -0.258 3.433 0.00 0.00 -0.274 OA ATOM 9 N UNK A 12 6.346 0.812 1.539 0.00 0.00 -0.302 N ATOM 10 H UNK A 12 5.897 1.535 2.082 0.00 0.00 +0.150 HD ATOM 11 C UNK A 12 6.801 1.226 0.188 0.00 0.00 +0.169 C ATOM 12 C UNK A 12 6.186 2.591 -0.171 0.00 0.00 +0.100 C ATOM 13 S UNK A 12 4.357 2.530 -0.308 0.00 0.00 -0.158 S ATOM 14 C UNK A 12 4.047 4.327 -0.360 0.00 0.00 +0.078 C ATOM 15 C UNK A 12 2.663 4.640 -0.910 0.00 0.00 +0.107 C ATOM 16 C UNK A 12 1.571 4.459 0.130 0.00 0.00 +0.219 C ATOM 17 O UNK A 12 1.585 5.169 1.137 0.00 0.00 -0.275 OA ATOM 18 N UNK A 12 0.548 3.567 -0.134 0.00 0.00 -0.269 N ATOM 19 C UNK A 12 -0.607 3.575 0.724 0.00 0.00 +0.221 C ATOM 20 N UNK A 12 -1.812 3.403 -0.055 0.00 0.00 -0.269 N ATOM 21 C UNK A 12 -3.007 3.794 0.516 0.00 0.00 +0.219 C ATOM 22 C UNK A 12 -4.268 3.786 -0.327 0.00 0.00 +0.107 C ATOM 23 C UNK A 2 -4.239 4.964 -1.292 0.00 0.00 +0.078 C ATOM 24 S UNK A 2 -5.765 5.062 -2.277 0.00 0.00 -0.158 S ATOM 25 C UNK A 2 -6.806 5.996 -1.098 0.00 0.00 +0.100 C ATOM 26 C UNK A 2 -8.309 5.777 -1.315 0.00 0.00 +0.169 C ATOM 27 C UNK A 2 -8.746 4.433 -0.702 0.00 0.00 +0.235 C ATOM 28 N UNK A 3 -8.436 3.335 -1.472 0.00 0.00 -0.302 N ATOM 29 H UNK A 3 -7.939 3.466 -2.352 0.00 0.00 +0.150 HD ATOM 30 C UNK A 3 -8.938 1.989 -1.191 0.00 0.00 +0.163 C ATOM 31 C UNK A 3 -7.746 1.027 -1.352 0.00 0.00 +0.234 C ATOM 32 N ARG A 4 -7.702 -0.139 -0.639 0.00 0.00 -0.302 N ATOM 33 H ARG A 4 -6.852 -0.650 -0.857 0.00 0.00 +0.150 HD ATOM 34 CA ARG A 4 -8.181 -0.311 0.736 0.00 0.00 +0.159 C ATOM 35 C ARG A 4 -7.092 -1.052 1.550 0.00 0.00 +0.234 C ATOM 36 N LEU A 5 -6.324 -2.030 0.957 0.00 0.00 -0.302 N ATOM 37 H LEU A 5 -5.623 -2.258 1.653 0.00 0.00 +0.150 HD ATOM 38 CA LEU A 5 -6.927 -3.259 0.400 0.00 0.00 +0.159 C ATOM 39 C LEU A 5 -6.869 -4.338 1.513 0.00 0.00 +0.237 C ATOM 40 N PRO A 6 -5.667 -4.844 1.974 0.00 0.00 -0.288 N ATOM 41 CA PRO A 6 -4.259 -4.597 1.572 0.00 0.00 +0.162 C ATOM 42 C PRO A 6 -3.766 -5.551 0.453 0.00 0.00 +0.234 C ATOM 43 N UNK A 7 -2.642 -5.279 -0.271 0.00 0.00 -0.302 N ATOM 44 H UNK A 7 -2.508 -5.967 -1.008 0.00 0.00 +0.150 HD ATOM 45 C UNK A 7 -1.765 -4.099 -0.383 0.00 0.00 +0.169 C ATOM 46 C UNK A 7 -2.526 -2.797 -0.692 0.00 0.00 +0.100 C ATOM 47 S UNK A 7 -1.857 -1.903 -2.141 0.00 0.00 -0.158 S ATOM 48 C UNK A 7 -0.328 -1.208 -1.428 0.00 0.00 +0.078 C ATOM 49 C UNK A 7 0.308 -0.203 -2.388 0.00 0.00 +0.107 C ATOM 50 C UNK A 7 -0.563 1.033 -2.522 0.00 0.00 +0.219 C ATOM 51 N UNK A 7 -0.570 1.898 -1.432 0.00 0.00 -0.269 N ATOM 52 O UNK A 7 -1.274 1.217 -3.509 0.00 0.00 -0.275 OA ATOM 53 C UNK A 7 -0.810 -3.939 0.817 0.00 0.00 +0.235 C ATOM 54 O UNK A 7 -1.082 -3.168 1.740 0.00 0.00 -0.274 OA ATOM 55 N ARG A 8 0.362 -4.633 0.919 0.00 0.00 -0.302 N ATOM 56 H ARG A 8 0.811 -4.418 1.804 0.00 0.00 +0.150 HD ATOM 57 CA ARG A 8 0.843 -5.884 0.289 0.00 0.00 +0.159 C ATOM 58 C ARG A 8 1.021 -5.727 -1.235 0.00 0.00 +0.234 C ATOM 59 O ARG A 8 0.125 -6.020 -2.028 0.00 0.00 -0.274 OA ATOM 60 N GLN A 9 2.163 -5.138 -1.722 0.00 0.00 -0.302 N ATOM 61 H GLN A 9 2.071 -5.005 -2.729 0.00 0.00 +0.150 HD ATOM 62 CA GLN A 9 3.539 -5.580 -1.377 0.00 0.00 +0.159 C ATOM 63 C GLN A 9 4.459 -4.745 -2.299 0.00 0.00 +0.234 C ATOM 64 O GLN A 9 4.186 -4.634 -3.501 0.00 0.00 -0.274 OA ATOM 65 O PRO A 6 -4.340 -6.613 0.204 0.00 0.00 -0.274 OA ATOM 66 CB PRO A 6 -3.485 -4.899 2.862 0.00 0.00 +0.033 C ATOM 67 CG PRO A 6 -4.276 -6.045 3.483 0.00 0.00 +0.021 C ATOM 68 CD PRO A 6 -5.715 -5.684 3.166 0.00 0.00 +0.109 C ATOM 69 O LEU A 5 -7.933 -4.659 2.061 0.00 0.00 -0.274 OA ATOM 70 O ARG A 4 -6.883 -0.805 2.739 0.00 0.00 -0.274 OA ATOM 71 O UNK A 3 -6.844 1.234 -2.170 0.00 0.00 -0.274 OA ATOM 72 O UNK A 2 -9.280 4.346 0.403 0.00 0.00 -0.274 OA ATOM 73 O UNK A 12 -3.063 4.192 1.683 0.00 0.00 -0.275 OA ATOM 74 C UNK A 7 -1.663 2.834 -1.377 0.00 0.00 +0.221 C ATOM 75 C UNK A 12 0.693 2.369 -0.920 0.00 0.00 +0.221 C ATOM 76 N LEU A 10 5.590 -4.133 -1.863 0.00 0.00 -0.302 N ATOM 77 H LEU A 10 6.035 -3.609 -2.616 0.00 0.00 +0.150 HD ENDROOT BRANCH 26 78 ATOM 78 N UNK A 2 -9.060 6.858 -0.688 0.00 0.00 -0.302 N ATOM 79 H UNK A 2 -9.114 6.891 0.328 0.00 0.00 +0.150 HD ATOM 80 C ARG A 1 -9.440 7.989 -1.374 0.00 0.00 +0.230 C ATOM 81 O ARG A 1 -9.368 8.083 -2.597 0.00 0.00 -0.274 OA BRANCH 80 82 ATOM 82 CA ARG A 1 -10.022 9.088 -0.457 0.00 0.00 +0.138 C BRANCH 82 83 ATOM 83 N ARG A 1 -9.156 9.221 0.739 0.00 0.00 -0.320 NA ATOM 84 H1 ARG A 1 -9.617 9.890 1.365 0.00 0.00 +0.119 HD ATOM 85 H2 ARG A 1 -8.295 9.694 0.460 0.00 0.00 +0.119 HD ENDBRANCH 82 83 BRANCH 82 86 ATOM 86 CB ARG A 1 -10.174 10.412 -1.224 0.00 0.00 +0.029 C BRANCH 86 87 ATOM 87 CG ARG A 1 -10.653 11.632 -0.422 0.00 0.00 +0.023 C BRANCH 87 88 ATOM 88 CD ARG A 1 -11.995 11.450 0.290 0.00 0.00 +0.115 C BRANCH 88 89 ATOM 89 NE ARG A 1 -11.860 10.672 1.516 0.00 0.00 -0.356 N ATOM 90 HE ARG A 1 -12.667 10.082 1.686 0.00 0.00 +0.162 HD BRANCH 89 91 ATOM 91 CZ ARG A 1 -11.403 11.225 2.664 0.00 0.00 +0.188 C ATOM 92 NH1 ARG A 1 -10.863 12.382 2.763 0.00 0.00 -0.269 NA ATOM 93 HH1 ARG A 1 -10.617 12.567 3.735 0.00 0.00 +0.190 HD BRANCH 91 94 ATOM 94 NH2 ARG A 1 -11.550 10.385 3.705 0.00 0.00 -0.370 N ATOM 95 HH21 ARG A 1 -11.027 10.633 4.534 0.00 0.00 +0.159 HD ATOM 96 HH22 ARG A 1 -11.384 9.414 3.458 0.00 0.00 +0.159 HD ENDBRANCH 91 94 ENDBRANCH 89 91 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 82 86 ENDBRANCH 80 82 ENDBRANCH 26 78 BRANCH 11 97 ATOM 97 C UNK A 12 8.353 1.314 0.178 0.00 0.00 +0.235 C ATOM 98 N ARG A 13 8.966 1.867 -0.929 0.00 0.00 -0.302 N ATOM 99 H ARG A 13 8.498 2.627 -1.406 0.00 0.00 +0.150 HD ATOM 100 O UNK A 12 9.037 0.783 1.059 0.00 0.00 -0.274 OA BRANCH 98 101 ATOM 101 CA ARG A 13 10.428 1.935 -0.976 0.00 0.00 +0.159 C BRANCH 101 102 ATOM 102 C ARG A 13 10.895 3.119 -0.098 0.00 0.00 +0.234 C ATOM 103 N TRP A 14 12.149 2.974 0.441 0.00 0.00 -0.301 N ATOM 104 H TRP A 14 12.526 2.025 0.534 0.00 0.00 +0.150 HD ATOM 105 O ARG A 13 10.212 4.135 0.038 0.00 0.00 -0.274 OA BRANCH 103 106 ATOM 106 CA TRP A 14 12.751 4.009 1.293 0.00 0.00 +0.186 C BRANCH 106 107 ATOM 107 C TRP A 14 14.252 3.742 1.356 0.00 0.00 +0.326 C ATOM 108 O TRP A 14 14.786 2.658 1.551 0.00 0.00 -0.249 OA BRANCH 107 109 ATOM 109 OXT TRP A 14 15.004 4.844 1.159 0.00 0.00 -0.479 OA ATOM 110 HXT TRP A 14 15.928 4.542 1.259 0.00 0.00 +0.295 HD ENDBRANCH 107 109 ENDBRANCH 106 107 BRANCH 106 111 ATOM 111 CB TRP A 14 12.166 3.992 2.713 0.00 0.00 +0.071 C BRANCH 111 112 ATOM 112 CG TRP A 14 12.661 5.124 3.557 0.00 0.00 -0.020 A ATOM 113 CD2 TRP A 14 12.286 6.500 3.437 0.00 0.00 +0.003 A ATOM 114 CE2 TRP A 14 13.028 7.216 4.374 0.00 0.00 +0.047 A ATOM 115 CZ2 TRP A 14 12.937 8.608 4.513 0.00 0.00 +0.026 A ATOM 116 CH2 TRP A 14 12.054 9.281 3.665 0.00 0.00 +0.002 A ATOM 117 CZ3 TRP A 14 11.288 8.593 2.726 0.00 0.00 +0.001 A ATOM 118 NE1 TRP A 14 13.801 6.309 5.061 0.00 0.00 -0.360 N ATOM 119 HE1 TRP A 14 14.440 6.550 5.806 0.00 0.00 +0.165 HD ATOM 120 CE3 TRP A 14 11.391 7.201 2.605 0.00 0.00 +0.010 A ATOM 121 CD1 TRP A 14 13.586 5.045 4.580 0.00 0.00 +0.087 A ENDBRANCH 111 112 ENDBRANCH 106 111 ENDBRANCH 103 106 ENDBRANCH 101 102 BRANCH 101 122 ATOM 122 CB ARG A 13 10.935 2.168 -2.406 0.00 0.00 +0.033 C BRANCH 122 123 ATOM 123 CG ARG A 13 10.653 0.983 -3.336 0.00 0.00 +0.023 C BRANCH 123 124 ATOM 124 CD ARG A 13 11.022 1.323 -4.782 0.00 0.00 +0.115 C BRANCH 124 125 ATOM 125 NE ARG A 13 10.741 0.193 -5.649 0.00 0.00 -0.356 N ATOM 126 HE ARG A 13 10.028 -0.433 -5.290 0.00 0.00 +0.162 HD BRANCH 125 127 ATOM 127 CZ ARG A 13 10.670 0.304 -6.993 0.00 0.00 +0.188 C ATOM 128 NH1 ARG A 13 11.109 1.241 -7.743 0.00 0.00 -0.269 NA ATOM 129 HH1 ARG A 13 11.580 1.942 -7.169 0.00 0.00 +0.190 HD BRANCH 127 130 ATOM 130 NH2 ARG A 13 10.027 -0.739 -7.551 0.00 0.00 -0.370 N ATOM 131 HH21 ARG A 13 10.387 -1.636 -7.244 0.00 0.00 +0.159 HD ATOM 132 HH22 ARG A 13 10.098 -0.665 -8.561 0.00 0.00 +0.159 HD ENDBRANCH 127 130 ENDBRANCH 125 127 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 101 122 ENDBRANCH 98 101 ENDBRANCH 11 97 BRANCH 1 133 ATOM 133 CB LEU A 10 6.738 -4.841 0.231 0.00 0.00 +0.034 C BRANCH 133 135 ATOM 134 CD1 LEU A 10 8.440 -5.479 -1.605 0.00 0.00 +0.007 C ATOM 135 CG LEU A 10 8.215 -5.130 -0.133 0.00 0.00 -0.015 C ATOM 136 CD2 LEU A 10 8.741 -6.271 0.742 0.00 0.00 +0.007 C ENDBRANCH 133 135 ENDBRANCH 1 133 BRANCH 6 137 ATOM 137 CB ARG A 11 7.901 -2.378 2.722 0.00 0.00 +0.033 C BRANCH 137 138 ATOM 138 CG ARG A 11 9.232 -1.658 2.980 0.00 0.00 +0.023 C BRANCH 138 139 ATOM 139 CD ARG A 11 10.295 -1.906 1.901 0.00 0.00 +0.115 C BRANCH 139 140 ATOM 140 NE ARG A 11 11.340 -0.901 2.006 0.00 0.00 -0.356 N ATOM 141 HE ARG A 11 10.930 0.025 2.130 0.00 0.00 +0.162 HD BRANCH 140 142 ATOM 142 CZ ARG A 11 12.398 -0.844 1.167 0.00 0.00 +0.188 C ATOM 143 NH1 ARG A 11 12.812 -1.721 0.334 0.00 0.00 -0.269 NA ATOM 144 HH1 ARG A 11 12.220 -2.550 0.389 0.00 0.00 +0.190 HD BRANCH 142 145 ATOM 145 NH2 ARG A 11 13.050 0.330 1.278 0.00 0.00 -0.370 N ATOM 146 HH21 ARG A 11 13.256 0.530 2.257 0.00 0.00 +0.159 HD ATOM 147 HH22 ARG A 11 13.942 0.262 0.788 0.00 0.00 +0.159 HD ENDBRANCH 142 145 ENDBRANCH 140 142 ENDBRANCH 139 140 ENDBRANCH 138 139 ENDBRANCH 137 138 ENDBRANCH 6 137 BRANCH 30 148 ATOM 148 C UNK A 3 -10.036 1.576 -2.191 0.00 0.00 +0.069 C BRANCH 148 149 ATOM 149 C UNK A 3 -11.190 2.534 -2.252 0.00 0.00 -0.020 A ATOM 150 C UNK A 3 -12.325 2.592 -1.378 0.00 0.00 +0.006 A ATOM 151 C UNK A 3 -13.120 3.662 -1.792 0.00 0.00 +0.047 A ATOM 152 C UNK A 3 -14.314 4.014 -1.148 0.00 0.00 +0.030 A ATOM 153 C UNK A 3 -14.711 3.247 -0.047 0.00 0.00 +0.047 A ATOM 154 C UNK A 3 -13.935 2.173 0.379 0.00 0.00 +0.118 A ATOM 155 N UNK A 3 -12.498 4.229 -2.877 0.00 0.00 -0.360 N ATOM 156 H UNK A 3 -12.845 5.032 -3.383 0.00 0.00 +0.165 HD ATOM 157 C UNK A 3 -12.747 1.834 -0.267 0.00 0.00 +0.055 A ATOM 158 C UNK A 3 -11.345 3.555 -3.171 0.00 0.00 +0.087 A BRANCH 154 159 ATOM 159 O UNK A 3 -14.307 1.413 1.450 0.00 0.00 -0.507 OA ATOM 160 H UNK A 3 -15.201 1.694 1.717 0.00 0.00 +0.292 HD ENDBRANCH 154 159 ENDBRANCH 148 149 ENDBRANCH 30 148 BRANCH 34 161 ATOM 161 CB ARG A 4 -9.569 -0.953 0.759 0.00 0.00 +0.033 C BRANCH 161 162 ATOM 162 CG ARG A 4 -10.075 -1.288 2.166 0.00 0.00 +0.023 C BRANCH 162 163 ATOM 163 CD ARG A 4 -11.470 -1.917 2.161 0.00 0.00 +0.115 C BRANCH 163 164 ATOM 164 NE ARG A 4 -11.450 -3.230 1.546 0.00 0.00 -0.356 N ATOM 165 HE ARG A 4 -10.702 -3.824 1.894 0.00 0.00 +0.162 HD BRANCH 164 166 ATOM 166 CZ ARG A 4 -11.805 -3.517 0.277 0.00 0.00 +0.188 C ATOM 167 NH1 ARG A 4 -12.418 -2.782 -0.577 0.00 0.00 -0.269 NA ATOM 168 HH1 ARG A 4 -12.643 -1.878 -0.168 0.00 0.00 +0.190 HD BRANCH 166 169 ATOM 169 NH2 ARG A 4 -11.441 -4.766 -0.073 0.00 0.00 -0.370 N ATOM 170 HH21 ARG A 4 -11.656 -5.453 0.637 0.00 0.00 +0.159 HD ATOM 171 HH22 ARG A 4 -11.876 -5.009 -0.957 0.00 0.00 +0.159 HD ENDBRANCH 166 169 ENDBRANCH 164 166 ENDBRANCH 163 164 ENDBRANCH 162 163 ENDBRANCH 161 162 ENDBRANCH 34 161 BRANCH 38 172 ATOM 172 CB LEU A 5 -6.330 -3.647 -0.954 0.00 0.00 +0.034 C BRANCH 172 173 ATOM 173 CG LEU A 5 -7.255 -4.433 -1.912 0.00 0.00 -0.015 C ATOM 174 CD2 LEU A 5 -8.421 -3.588 -2.428 0.00 0.00 +0.007 C ATOM 175 CD1 LEU A 5 -7.767 -5.743 -1.314 0.00 0.00 +0.007 C ENDBRANCH 172 173 ENDBRANCH 38 172 BRANCH 62 176 ATOM 176 CB GLN A 9 3.669 -7.078 -1.755 0.00 0.00 +0.041 C BRANCH 176 177 ATOM 177 CG GLN A 9 4.897 -7.820 -1.239 0.00 0.00 +0.098 C BRANCH 177 178 ATOM 178 CD GLN A 9 4.836 -8.062 0.253 0.00 0.00 +0.211 C ATOM 179 OE1 GLN A 9 4.093 -7.454 1.014 0.00 0.00 -0.276 OA ATOM 180 NE2 GLN A 9 5.727 -8.983 0.716 0.00 0.00 -0.329 N ATOM 181 HE21 GLN A 9 5.669 -9.216 1.702 0.00 0.00 +0.145 HD ATOM 182 HE22 GLN A 9 6.111 -9.694 0.107 0.00 0.00 +0.145 HD ENDBRANCH 177 178 ENDBRANCH 176 177 ENDBRANCH 62 176 BRANCH 57 183 ATOM 183 CB ARG A 8 -0.037 -7.084 0.676 0.00 0.00 +0.033 C BRANCH 183 184 ATOM 184 CG ARG A 8 0.617 -8.428 0.342 0.00 0.00 +0.023 C BRANCH 184 185 ATOM 185 CD ARG A 8 -0.256 -9.604 0.779 0.00 0.00 +0.115 C BRANCH 185 186 ATOM 186 NE ARG A 8 0.356 -10.851 0.355 0.00 0.00 -0.356 N ATOM 187 HE ARG A 8 -0.151 -11.313 -0.389 0.00 0.00 +0.162 HD BRANCH 186 188 ATOM 188 CZ ARG A 8 1.140 -11.648 1.109 0.00 0.00 +0.188 C ATOM 189 NH1 ARG A 8 1.403 -12.871 0.817 0.00 0.00 -0.269 NA ATOM 190 HH1 ARG A 8 0.920 -13.125 -0.046 0.00 0.00 +0.190 HD BRANCH 188 191 ATOM 191 NH2 ARG A 8 1.680 -11.116 2.218 0.00 0.00 -0.370 N ATOM 192 HH21 ARG A 8 2.315 -11.791 2.633 0.00 0.00 +0.159 HD ATOM 193 HH22 ARG A 8 2.143 -10.233 2.054 0.00 0.00 +0.159 HD ENDBRANCH 188 191 ENDBRANCH 186 188 ENDBRANCH 185 186 ENDBRANCH 184 185 ENDBRANCH 183 184 ENDBRANCH 57 183 TORSDOF 51