REMARK Name = BDB049036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 10 4.785 -5.270 1.464 0.00 0.00 +0.159 C ATOM 2 C LEU A 10 4.322 -3.790 1.381 0.00 0.00 +0.234 C ATOM 3 O LEU A 10 3.370 -3.409 2.067 0.00 0.00 -0.274 OA ATOM 4 N ARG A 11 4.960 -2.854 0.607 0.00 0.00 -0.302 N ATOM 5 H ARG A 11 4.477 -1.966 0.699 0.00 0.00 +0.150 HD ATOM 6 CA ARG A 11 6.409 -2.707 0.414 0.00 0.00 +0.159 C ATOM 7 C ARG A 11 6.951 -1.874 1.607 0.00 0.00 +0.234 C ATOM 8 O ARG A 11 7.461 -2.459 2.570 0.00 0.00 -0.274 OA ATOM 9 N UNK A 12 6.714 -0.538 1.766 0.00 0.00 -0.302 N ATOM 10 H UNK A 12 7.155 -0.262 2.643 0.00 0.00 +0.150 HD ATOM 11 C UNK A 12 6.786 0.544 0.769 0.00 0.00 +0.169 C ATOM 12 C UNK A 12 5.736 1.620 1.085 0.00 0.00 +0.100 C ATOM 13 S UNK A 12 5.291 2.591 -0.407 0.00 0.00 -0.158 S ATOM 14 C UNK A 12 5.452 4.290 0.259 0.00 0.00 +0.078 C ATOM 15 C UNK A 12 4.272 4.732 1.106 0.00 0.00 +0.107 C ATOM 16 C UNK A 12 3.144 5.288 0.257 0.00 0.00 +0.219 C ATOM 17 O UNK A 12 3.300 6.385 -0.283 0.00 0.00 -0.275 OA ATOM 18 N UNK A 12 1.954 4.589 0.151 0.00 0.00 -0.269 N ATOM 19 C UNK A 12 0.931 5.137 -0.718 0.00 0.00 +0.221 C ATOM 20 N UNK A 12 -0.396 4.736 -0.321 0.00 0.00 -0.269 N ATOM 21 C UNK A 12 -1.466 5.247 -1.037 0.00 0.00 +0.219 C ATOM 22 C UNK A 12 -2.854 5.041 -0.447 0.00 0.00 +0.107 C ATOM 23 C UNK A 2 -3.955 5.706 -1.269 0.00 0.00 +0.078 C ATOM 24 S UNK A 2 -5.330 6.325 -0.232 0.00 0.00 -0.158 S ATOM 25 C UNK A 2 -5.907 4.769 0.562 0.00 0.00 +0.100 C ATOM 26 C UNK A 2 -7.375 4.422 0.255 0.00 0.00 +0.169 C ATOM 27 C UNK A 2 -7.735 3.217 1.134 0.00 0.00 +0.235 C ATOM 28 N UNK A 3 -7.898 1.959 0.647 0.00 0.00 -0.302 N ATOM 29 H UNK A 3 -8.132 1.310 1.388 0.00 0.00 +0.150 HD ATOM 30 C UNK A 3 -8.098 1.443 -0.712 0.00 0.00 +0.163 C ATOM 31 C UNK A 3 -6.799 1.454 -1.548 0.00 0.00 +0.234 C ATOM 32 N ARG A 4 -6.585 0.442 -2.455 0.00 0.00 -0.302 N ATOM 33 H ARG A 4 -5.738 0.662 -2.975 0.00 0.00 +0.150 HD ATOM 34 CA ARG A 4 -6.635 -0.989 -2.107 0.00 0.00 +0.159 C ATOM 35 C ARG A 4 -5.164 -1.454 -1.972 0.00 0.00 +0.234 C ATOM 36 N LEU A 5 -4.861 -2.594 -1.284 0.00 0.00 -0.302 N ATOM 37 H LEU A 5 -3.872 -2.845 -1.355 0.00 0.00 +0.150 HD ATOM 38 CA LEU A 5 -5.734 -3.392 -0.421 0.00 0.00 +0.159 C ATOM 39 C LEU A 5 -6.023 -2.670 0.915 0.00 0.00 +0.237 C ATOM 40 N PRO A 6 -5.029 -2.299 1.788 0.00 0.00 -0.288 N ATOM 41 CA PRO A 6 -3.575 -2.244 1.588 0.00 0.00 +0.162 C ATOM 42 C PRO A 6 -2.839 -3.534 2.030 0.00 0.00 +0.234 C ATOM 43 N UNK A 7 -1.553 -3.757 1.611 0.00 0.00 -0.302 N ATOM 44 H UNK A 7 -1.198 -4.645 1.943 0.00 0.00 +0.150 HD ATOM 45 C UNK A 7 -0.878 -3.120 0.479 0.00 0.00 +0.169 C ATOM 46 C UNK A 7 0.601 -2.863 0.772 0.00 0.00 +0.100 C ATOM 47 S UNK A 7 1.522 -1.980 -0.545 0.00 0.00 -0.158 S ATOM 48 C UNK A 7 0.713 -0.342 -0.487 0.00 0.00 +0.078 C ATOM 49 C UNK A 7 0.984 0.399 0.819 0.00 0.00 +0.107 C ATOM 50 C UNK A 7 -0.001 1.539 0.943 0.00 0.00 +0.219 C ATOM 51 N UNK A 7 0.448 2.828 0.772 0.00 0.00 -0.269 N ATOM 52 O UNK A 7 -1.184 1.275 1.159 0.00 0.00 -0.275 OA ATOM 53 C UNK A 7 -1.260 -3.889 -0.803 0.00 0.00 +0.235 C ATOM 54 O UNK A 7 -2.206 -3.459 -1.474 0.00 0.00 -0.274 OA ATOM 55 N ARG A 8 -0.727 -5.076 -1.181 0.00 0.00 -0.302 N ATOM 56 H ARG A 8 -1.066 -5.369 -2.101 0.00 0.00 +0.150 HD ATOM 57 CA ARG A 8 0.306 -5.956 -0.630 0.00 0.00 +0.159 C ATOM 58 C ARG A 8 1.111 -6.548 -1.807 0.00 0.00 +0.234 C ATOM 59 O ARG A 8 0.703 -6.455 -2.969 0.00 0.00 -0.274 OA ATOM 60 N GLN A 9 2.262 -7.240 -1.576 0.00 0.00 -0.302 N ATOM 61 H GLN A 9 2.733 -7.457 -2.455 0.00 0.00 +0.150 HD ATOM 62 CA GLN A 9 3.159 -7.197 -0.407 0.00 0.00 +0.159 C ATOM 63 C GLN A 9 4.386 -6.340 -0.803 0.00 0.00 +0.234 C ATOM 64 O GLN A 9 4.742 -6.235 -1.980 0.00 0.00 -0.274 OA ATOM 65 O PRO A 6 -3.317 -4.341 2.824 0.00 0.00 -0.274 OA ATOM 66 CB PRO A 6 -3.132 -1.096 2.500 0.00 0.00 +0.033 C ATOM 67 CG PRO A 6 -4.097 -1.203 3.674 0.00 0.00 +0.021 C ATOM 68 CD PRO A 6 -5.404 -1.569 2.992 0.00 0.00 +0.109 C ATOM 69 O LEU A 5 -7.208 -2.433 1.190 0.00 0.00 -0.274 OA ATOM 70 O ARG A 4 -4.250 -0.838 -2.528 0.00 0.00 -0.274 OA ATOM 71 O UNK A 3 -5.998 2.386 -1.514 0.00 0.00 -0.274 OA ATOM 72 O UNK A 2 -7.845 3.351 2.364 0.00 0.00 -0.274 OA ATOM 73 O UNK A 12 -1.287 5.862 -2.089 0.00 0.00 -0.275 OA ATOM 74 C UNK A 7 -0.492 3.923 0.863 0.00 0.00 +0.221 C ATOM 75 C UNK A 12 1.803 3.184 0.435 0.00 0.00 +0.221 C ATOM 76 N LEU A 10 5.178 -5.770 0.150 0.00 0.00 -0.302 N ATOM 77 H LEU A 10 5.970 -5.313 -0.277 0.00 0.00 +0.150 HD ENDROOT BRANCH 26 78 ATOM 78 N UNK A 2 -8.274 5.505 0.657 0.00 0.00 -0.302 N ATOM 79 H UNK A 2 -8.502 5.608 1.644 0.00 0.00 +0.150 HD ATOM 80 C ARG A 1 -9.035 6.227 -0.228 0.00 0.00 +0.230 C ATOM 81 O ARG A 1 -9.011 6.069 -1.442 0.00 0.00 -0.274 OA BRANCH 80 82 ATOM 82 CA ARG A 1 -9.910 7.301 0.456 0.00 0.00 +0.138 C BRANCH 82 83 ATOM 83 N ARG A 1 -10.444 6.758 1.727 0.00 0.00 -0.320 NA ATOM 84 H1 ARG A 1 -11.241 7.350 1.980 0.00 0.00 +0.119 HD ATOM 85 H2 ARG A 1 -10.881 5.854 1.514 0.00 0.00 +0.119 HD ENDBRANCH 82 83 BRANCH 82 86 ATOM 86 CB ARG A 1 -9.061 8.559 0.700 0.00 0.00 +0.029 C BRANCH 86 87 ATOM 87 CG ARG A 1 -9.718 9.688 1.506 0.00 0.00 +0.023 C BRANCH 87 88 ATOM 88 CD ARG A 1 -11.037 10.193 0.919 0.00 0.00 +0.115 C BRANCH 88 89 ATOM 89 NE ARG A 1 -12.160 9.436 1.445 0.00 0.00 -0.356 N ATOM 90 HE ARG A 1 -12.147 9.339 2.451 0.00 0.00 +0.162 HD BRANCH 89 91 ATOM 91 CZ ARG A 1 -13.394 9.363 0.898 0.00 0.00 +0.188 C ATOM 92 NH1 ARG A 1 -14.432 8.964 1.544 0.00 0.00 -0.269 NA ATOM 93 HH1 ARG A 1 -14.166 8.711 2.498 0.00 0.00 +0.190 HD BRANCH 91 94 ATOM 94 NH2 ARG A 1 -13.530 9.692 -0.395 0.00 0.00 -0.370 N ATOM 95 HH21 ARG A 1 -14.510 9.680 -0.655 0.00 0.00 +0.159 HD ATOM 96 HH22 ARG A 1 -13.109 10.571 -0.650 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 8.202 1.146 0.889 0.00 0.00 +0.235 C ATOM 98 N ARG A 13 8.702 1.726 -0.258 0.00 0.00 -0.302 N ATOM 99 H ARG A 13 8.018 2.113 -0.899 0.00 0.00 +0.150 HD ATOM 100 O UNK A 12 8.821 1.124 1.952 0.00 0.00 -0.274 OA BRANCH 98 101 ATOM 101 CA ARG A 13 9.996 2.410 -0.225 0.00 0.00 +0.159 C BRANCH 101 102 ATOM 102 C ARG A 13 9.775 3.891 0.175 0.00 0.00 +0.234 C ATOM 103 N TRP A 14 10.904 4.547 0.626 0.00 0.00 -0.301 N ATOM 104 H TRP A 14 11.796 4.093 0.447 0.00 0.00 +0.150 HD ATOM 105 O ARG A 13 8.694 4.458 0.032 0.00 0.00 -0.274 OA BRANCH 103 106 ATOM 106 CA TRP A 14 10.950 6.017 0.615 0.00 0.00 +0.186 C BRANCH 106 107 ATOM 107 C TRP A 14 11.506 6.413 -0.757 0.00 0.00 +0.326 C ATOM 108 O TRP A 14 12.330 5.741 -1.363 0.00 0.00 -0.249 OA BRANCH 107 109 ATOM 109 OXT TRP A 14 11.040 7.587 -1.241 0.00 0.00 -0.479 OA ATOM 110 HXT TRP A 14 10.446 8.067 -0.633 0.00 0.00 +0.295 HD ENDBRANCH 107 109 ENDBRANCH 106 107 BRANCH 106 111 ATOM 111 CB TRP A 14 11.866 6.543 1.723 0.00 0.00 +0.071 C BRANCH 111 112 ATOM 112 CG TRP A 14 11.758 8.025 1.912 0.00 0.00 -0.020 A ATOM 113 CD2 TRP A 14 12.600 9.031 1.336 0.00 0.00 +0.003 A ATOM 114 CE2 TRP A 14 12.131 10.272 1.773 0.00 0.00 +0.047 A ATOM 115 CZ2 TRP A 14 12.723 11.484 1.397 0.00 0.00 +0.026 A ATOM 116 CH2 TRP A 14 13.831 11.426 0.550 0.00 0.00 +0.002 A ATOM 117 CZ3 TRP A 14 14.320 10.206 0.091 0.00 0.00 +0.001 A ATOM 118 NE1 TRP A 14 11.053 10.031 2.592 0.00 0.00 -0.360 N ATOM 119 HE1 TRP A 14 10.526 10.746 3.075 0.00 0.00 +0.165 HD ATOM 120 CE3 TRP A 14 13.719 9.003 0.478 0.00 0.00 +0.010 A ATOM 121 CD1 TRP A 14 10.817 8.687 2.677 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 10.676 2.387 -1.600 0.00 0.00 +0.033 C BRANCH 122 123 ATOM 123 CG ARG A 13 11.093 0.990 -2.068 0.00 0.00 +0.023 C BRANCH 123 124 ATOM 124 CD ARG A 13 11.875 1.098 -3.377 0.00 0.00 +0.115 C BRANCH 124 125 ATOM 125 NE ARG A 13 12.208 -0.212 -3.941 0.00 0.00 -0.356 N ATOM 126 HE ARG A 13 12.345 -0.068 -4.944 0.00 0.00 +0.162 HD BRANCH 125 127 ATOM 127 CZ ARG A 13 13.357 -0.815 -3.544 0.00 0.00 +0.188 C ATOM 128 NH1 ARG A 13 14.372 -0.842 -4.329 0.00 0.00 -0.269 NA ATOM 129 HH1 ARG A 13 15.136 -1.345 -3.875 0.00 0.00 +0.190 HD BRANCH 127 130 ATOM 130 NH2 ARG A 13 13.316 -1.396 -2.333 0.00 0.00 -0.370 N ATOM 131 HH21 ARG A 13 14.049 -2.072 -2.175 0.00 0.00 +0.159 HD ATOM 132 HH22 ARG A 13 12.415 -1.869 -2.189 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 5.873 -5.438 2.536 0.00 0.00 +0.034 C BRANCH 133 135 ATOM 134 CD1 LEU A 10 7.061 -7.645 2.061 0.00 0.00 +0.007 C ATOM 135 CG LEU A 10 6.081 -6.905 2.977 0.00 0.00 -0.015 C ATOM 136 CD2 LEU A 10 6.615 -6.951 4.413 0.00 0.00 +0.007 C ENDBRANCH 133 135 ENDBRANCH 1 133 BRANCH 6 137 ATOM 137 CB ARG A 11 6.756 -2.214 -0.995 0.00 0.00 +0.033 C BRANCH 137 138 ATOM 138 CG ARG A 11 6.654 -3.345 -2.028 0.00 0.00 +0.023 C BRANCH 138 139 ATOM 139 CD ARG A 11 7.215 -2.994 -3.407 0.00 0.00 +0.115 C BRANCH 139 140 ATOM 140 NE ARG A 11 8.601 -2.573 -3.380 0.00 0.00 -0.356 N ATOM 141 HE ARG A 11 8.769 -1.655 -3.773 0.00 0.00 +0.162 HD BRANCH 140 142 ATOM 142 CZ ARG A 11 9.677 -3.214 -2.892 0.00 0.00 +0.188 C ATOM 143 NH1 ARG A 11 10.854 -2.699 -2.857 0.00 0.00 -0.269 NA ATOM 144 HH1 ARG A 11 10.835 -1.787 -3.337 0.00 0.00 +0.190 HD BRANCH 142 145 ATOM 145 NH2 ARG A 11 9.511 -4.447 -2.389 0.00 0.00 -0.370 N ATOM 146 HH21 ARG A 11 10.421 -4.857 -2.202 0.00 0.00 +0.159 HD ATOM 147 HH22 ARG A 11 8.981 -5.053 -3.003 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 -9.251 2.090 -1.509 0.00 0.00 +0.059 C BRANCH 148 149 ATOM 149 C UNK A 3 -10.518 2.305 -0.715 0.00 0.00 -0.024 C ATOM 150 C UNK A 3 -11.209 3.458 -0.771 0.00 0.00 +0.004 C BRANCH 150 151 ATOM 151 C UNK A 3 -12.406 3.821 0.004 0.00 0.00 -0.025 A ATOM 152 C UNK A 3 -12.976 5.087 -0.221 0.00 0.00 +0.008 A ATOM 153 C UNK A 3 -14.071 5.522 0.524 0.00 0.00 +0.001 A ATOM 154 C UNK A 3 -14.623 4.701 1.500 0.00 0.00 +0.000 A ATOM 155 C UNK A 3 -14.083 3.436 1.725 0.00 0.00 +0.001 A ATOM 156 C UNK A 3 -12.981 3.001 0.983 0.00 0.00 +0.008 A ENDBRANCH 150 151 ENDBRANCH 148 149 ENDBRANCH 30 148 BRANCH 34 157 ATOM 157 CB ARG A 4 -7.292 -1.802 -3.237 0.00 0.00 +0.033 C BRANCH 157 158 ATOM 158 CG ARG A 4 -8.758 -1.456 -3.503 0.00 0.00 +0.023 C BRANCH 158 159 ATOM 159 CD ARG A 4 -9.697 -1.825 -2.356 0.00 0.00 +0.115 C BRANCH 159 160 ATOM 160 NE ARG A 4 -10.993 -1.216 -2.597 0.00 0.00 -0.356 N ATOM 161 HE ARG A 4 -11.426 -1.520 -3.462 0.00 0.00 +0.162 HD BRANCH 160 162 ATOM 162 CZ ARG A 4 -11.885 -1.043 -1.599 0.00 0.00 +0.188 C ATOM 163 NH1 ARG A 4 -11.652 -1.260 -0.359 0.00 0.00 -0.269 NA ATOM 164 HH1 ARG A 4 -12.488 -1.068 0.196 0.00 0.00 +0.190 HD BRANCH 162 165 ATOM 165 NH2 ARG A 4 -13.057 -0.573 -2.063 0.00 0.00 -0.370 N ATOM 166 HH21 ARG A 4 -13.663 -0.180 -1.353 0.00 0.00 +0.159 HD ATOM 167 HH22 ARG A 4 -12.929 0.102 -2.808 0.00 0.00 +0.159 HD ENDBRANCH 162 165 ENDBRANCH 160 162 ENDBRANCH 159 160 ENDBRANCH 158 159 ENDBRANCH 157 158 ENDBRANCH 34 157 BRANCH 38 168 ATOM 168 CB LEU A 5 -5.195 -4.825 -0.284 0.00 0.00 +0.034 C BRANCH 168 169 ATOM 169 CG LEU A 5 -6.149 -5.893 0.297 0.00 0.00 -0.015 C ATOM 170 CD2 LEU A 5 -7.509 -5.927 -0.398 0.00 0.00 +0.007 C ATOM 171 CD1 LEU A 5 -6.330 -5.804 1.811 0.00 0.00 +0.007 C ENDBRANCH 168 169 ENDBRANCH 38 168 BRANCH 62 172 ATOM 172 CB GLN A 9 3.667 -8.608 -0.077 0.00 0.00 +0.041 C BRANCH 172 173 ATOM 173 CG GLN A 9 2.549 -9.615 0.198 0.00 0.00 +0.098 C BRANCH 173 174 ATOM 174 CD GLN A 9 3.070 -11.029 0.330 0.00 0.00 +0.211 C ATOM 175 OE1 GLN A 9 4.252 -11.311 0.502 0.00 0.00 -0.276 OA ATOM 176 NE2 GLN A 9 2.106 -11.998 0.293 0.00 0.00 -0.329 N ATOM 177 HE21 GLN A 9 2.450 -12.950 0.255 0.00 0.00 +0.145 HD ATOM 178 HE22 GLN A 9 1.243 -11.836 -0.236 0.00 0.00 +0.145 HD ENDBRANCH 173 174 ENDBRANCH 172 173 ENDBRANCH 62 172 BRANCH 57 179 ATOM 179 CB ARG A 8 -0.304 -7.039 0.273 0.00 0.00 +0.033 C BRANCH 179 180 ATOM 180 CG ARG A 8 -1.233 -8.038 -0.432 0.00 0.00 +0.023 C BRANCH 180 181 ATOM 181 CD ARG A 8 -1.608 -9.182 0.520 0.00 0.00 +0.115 C BRANCH 181 182 ATOM 182 NE ARG A 8 -2.170 -10.319 -0.188 0.00 0.00 -0.356 N ATOM 183 HE ARG A 8 -3.108 -10.566 0.106 0.00 0.00 +0.162 HD BRANCH 182 184 ATOM 184 CZ ARG A 8 -1.433 -11.377 -0.596 0.00 0.00 +0.188 C ATOM 185 NH1 ARG A 8 -0.275 -11.345 -1.150 0.00 0.00 -0.269 NA ATOM 186 HH1 ARG A 8 -0.053 -10.364 -1.331 0.00 0.00 +0.190 HD BRANCH 184 187 ATOM 187 NH2 ARG A 8 -2.042 -12.556 -0.386 0.00 0.00 -0.370 N ATOM 188 HH21 ARG A 8 -2.335 -12.704 0.570 0.00 0.00 +0.159 HD ATOM 189 HH22 ARG A 8 -1.430 -13.315 -0.679 0.00 0.00 +0.159 HD ENDBRANCH 184 187 ENDBRANCH 182 184 ENDBRANCH 181 182 ENDBRANCH 180 181 ENDBRANCH 179 180 ENDBRANCH 57 179 TORSDOF 51