REMARK Name = BDB053036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TRP A 3 4.396 -3.347 1.679 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C TRP A 3 5.065 -2.626 2.876 0.00 0.00 +0.234 C ATOM 3 N ALA A 4 4.744 -2.981 4.158 0.00 0.00 -0.303 N ATOM 4 H ALA A 4 5.199 -2.369 4.831 0.00 0.00 +0.149 HD ATOM 5 O TRP A 3 5.916 -1.751 2.710 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 CA ALA A 4 3.515 -3.616 4.630 0.00 0.00 +0.156 C ATOM 7 CB ALA A 4 3.771 -4.409 5.904 0.00 0.00 +0.038 C BRANCH 6 8 ATOM 8 C ALA A 4 2.478 -2.510 4.907 0.00 0.00 +0.234 C ATOM 9 N ARG A 5 1.204 -2.850 4.518 0.00 0.00 -0.302 N ATOM 10 H ARG A 5 0.759 -3.421 5.248 0.00 0.00 +0.150 HD ATOM 11 O ALA A 4 2.761 -1.446 5.455 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 CA ARG A 5 0.250 -1.798 4.099 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C ARG A 5 -0.378 -1.269 5.397 0.00 0.00 +0.234 C ATOM 14 N LEU A 6 -0.186 0.010 5.826 0.00 0.00 -0.302 N ATOM 15 H LEU A 6 -0.669 0.101 6.716 0.00 0.00 +0.150 HD ATOM 16 O ARG A 5 -0.964 -2.047 6.165 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 CA LEU A 6 -0.258 1.257 5.025 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 C LEU A 6 0.996 1.543 4.181 0.00 0.00 +0.234 C ATOM 19 N UNK A 7 2.150 1.017 4.690 0.00 0.00 -0.302 N ATOM 20 H UNK A 7 2.043 0.310 5.420 0.00 0.00 +0.150 HD ATOM 21 O LEU A 6 0.950 2.274 3.191 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C UNK A 7 3.517 1.492 4.460 0.00 0.00 +0.159 C BRANCH 22 23 ATOM 23 C UNK A 7 3.909 2.482 5.586 0.00 0.00 +0.234 C ATOM 24 N UNK A 8 3.364 2.174 6.821 0.00 0.00 -0.301 N ATOM 25 H UNK A 8 3.073 1.210 6.957 0.00 0.00 +0.150 HD ATOM 26 O UNK A 7 4.735 3.381 5.449 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C UNK A 8 3.827 2.825 8.036 0.00 0.00 +0.184 C BRANCH 27 28 ATOM 28 C UNK A 8 5.098 2.115 8.536 0.00 0.00 +0.233 C ATOM 29 O UNK A 8 5.405 0.957 8.254 0.00 0.00 -0.274 OA ATOM 30 N UNK A 8 5.898 2.837 9.383 0.00 0.00 -0.328 N ATOM 31 H UNK A 8 6.788 2.395 9.564 0.00 0.00 +0.145 HD ATOM 32 H UNK A 8 5.893 3.851 9.321 0.00 0.00 +0.145 HD ENDBRANCH 27 28 BRANCH 27 33 ATOM 33 C UNK A 8 2.747 2.798 9.120 0.00 0.00 +0.187 C BRANCH 33 34 ATOM 34 O UNK A 8 2.187 1.487 9.267 0.00 0.00 -0.393 OA ATOM 35 H UNK A 8 1.660 1.508 10.086 0.00 0.00 +0.209 HD ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 24 27 ENDBRANCH 22 23 BRANCH 22 36 ATOM 36 C UNK A 7 3.833 2.033 3.058 0.00 0.00 +0.032 C BRANCH 36 37 ATOM 37 C UNK A 7 3.625 0.971 1.970 0.00 0.00 +0.004 C BRANCH 37 38 ATOM 38 C UNK A 7 3.877 1.490 0.555 0.00 0.00 +0.019 C BRANCH 38 39 ATOM 39 C UNK A 7 5.332 1.892 0.323 0.00 0.00 +0.104 C BRANCH 39 40 ATOM 40 N UNK A 7 5.630 2.069 -1.082 0.00 0.00 -0.309 N ATOM 41 H UNK A 7 6.099 1.319 -1.580 0.00 0.00 +0.149 HD ATOM 42 C UNK A 7 5.188 3.165 -1.797 0.00 0.00 +0.285 C ATOM 43 O UNK A 7 4.506 4.055 -1.291 0.00 0.00 -0.267 OA BRANCH 42 44 ATOM 44 C UNK A 7 5.596 3.173 -3.205 0.00 0.00 +0.259 A ATOM 45 N UNK A 7 5.168 4.071 -4.108 0.00 0.00 -0.121 NA ATOM 46 N UNK A 7 5.845 3.678 -5.211 0.00 0.00 -0.130 N ATOM 47 N UNK A 7 6.646 2.602 -5.013 0.00 0.00 -0.041 NA ATOM 48 N UNK A 7 6.479 2.263 -3.743 0.00 0.00 -0.103 NA BRANCH 46 49 ATOM 49 C UNK A 7 5.701 4.325 -6.460 0.00 0.00 +0.088 A ATOM 50 C UNK A 7 4.770 5.365 -6.595 0.00 0.00 +0.033 A ATOM 51 C UNK A 7 4.594 5.993 -7.832 0.00 0.00 +0.048 A ATOM 52 C UNK A 7 5.345 5.593 -8.936 0.00 0.00 +0.120 A ATOM 53 C UNK A 7 6.288 4.568 -8.791 0.00 0.00 +0.048 A ATOM 54 C UNK A 7 6.466 3.928 -7.563 0.00 0.00 +0.033 A BRANCH 52 55 ATOM 55 O UNK A 7 5.256 6.129 -10.192 0.00 0.00 -0.495 OA ATOM 56 C UNK A 7 4.086 6.889 -10.469 0.00 0.00 +0.277 C ENDBRANCH 52 55 ENDBRANCH 46 49 ENDBRANCH 42 44 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 22 36 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 57 ATOM 57 CB LEU A 6 -0.491 2.431 6.023 0.00 0.00 +0.034 C BRANCH 57 58 ATOM 58 CG LEU A 6 -0.539 3.854 5.428 0.00 0.00 -0.015 C ATOM 59 CD2 LEU A 6 -1.585 4.706 6.154 0.00 0.00 +0.007 C ATOM 60 CD1 LEU A 6 0.811 4.571 5.534 0.00 0.00 +0.007 C ENDBRANCH 57 58 ENDBRANCH 17 57 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 61 ATOM 61 CB ARG A 5 -0.827 -2.447 3.200 0.00 0.00 +0.033 C BRANCH 61 62 ATOM 62 CG ARG A 5 -0.238 -3.472 2.220 0.00 0.00 +0.023 C BRANCH 62 63 ATOM 63 CD ARG A 5 -1.265 -4.147 1.317 0.00 0.00 +0.115 C BRANCH 63 64 ATOM 64 NE ARG A 5 -0.673 -5.378 0.793 0.00 0.00 -0.356 N ATOM 65 HE ARG A 5 -0.305 -5.973 1.527 0.00 0.00 +0.162 HD BRANCH 64 66 ATOM 66 CZ ARG A 5 -1.317 -6.119 -0.139 0.00 0.00 +0.188 C ATOM 67 NH1 ARG A 5 -2.403 -5.784 -0.721 0.00 0.00 -0.269 NA ATOM 68 HH1 ARG A 5 -2.702 -6.514 -1.370 0.00 0.00 +0.190 HD BRANCH 66 69 ATOM 69 NH2 ARG A 5 -0.669 -7.274 -0.384 0.00 0.00 -0.370 N ATOM 70 HH21 ARG A 5 0.337 -7.187 -0.340 0.00 0.00 +0.159 HD ATOM 71 HH22 ARG A 5 -0.949 -7.737 -1.237 0.00 0.00 +0.159 HD ENDBRANCH 66 69 ENDBRANCH 64 66 ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 12 61 ENDBRANCH 9 12 ENDBRANCH 6 8 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 73 ATOM 72 C TYR A 2 3.954 -2.246 -0.626 0.00 0.00 +0.234 C ATOM 73 N TRP A 3 4.715 -2.612 0.444 0.00 0.00 -0.302 N ATOM 74 H TRP A 3 5.660 -2.237 0.409 0.00 0.00 +0.150 HD ATOM 75 O TYR A 2 4.479 -1.570 -1.516 0.00 0.00 -0.274 OA BRANCH 72 76 ATOM 76 CA TYR A 2 2.493 -2.714 -0.737 0.00 0.00 +0.163 C BRANCH 76 78 ATOM 77 C UNK A 1 0.965 -0.800 -1.188 0.00 0.00 +0.234 C ATOM 78 N TYR A 2 1.757 -1.831 -1.635 0.00 0.00 -0.302 N ATOM 79 H TYR A 2 2.173 -1.744 -2.555 0.00 0.00 +0.150 HD ATOM 80 O UNK A 1 0.772 -0.573 0.003 0.00 0.00 -0.274 OA BRANCH 77 81 ATOM 81 C UNK A 1 0.232 -0.015 -2.309 0.00 0.00 +0.159 C BRANCH 81 83 ATOM 82 C UNK A 1 -1.845 1.312 -1.970 0.00 0.00 +0.234 C ATOM 83 N UNK A 1 -0.519 1.080 -1.687 0.00 0.00 -0.302 N ATOM 84 H UNK A 1 -0.088 1.509 -0.875 0.00 0.00 +0.150 HD ATOM 85 O UNK A 1 -2.464 0.644 -2.800 0.00 0.00 -0.274 OA BRANCH 82 86 ATOM 86 C UNK A 1 -2.485 2.505 -1.219 0.00 0.00 +0.159 C BRANCH 86 87 ATOM 87 N UNK A 1 -3.890 2.618 -1.615 0.00 0.00 -0.302 N ATOM 88 H UNK A 1 -4.560 1.995 -1.178 0.00 0.00 +0.150 HD ATOM 89 C UNK A 1 -4.308 3.422 -2.654 0.00 0.00 +0.234 C ATOM 90 O UNK A 1 -3.519 3.981 -3.409 0.00 0.00 -0.274 OA BRANCH 89 91 ATOM 91 C UNK A 1 -5.846 3.498 -2.827 0.00 0.00 +0.163 C BRANCH 91 92 ATOM 92 N UNK A 1 -6.511 3.005 -1.608 0.00 0.00 -0.302 N ATOM 93 H UNK A 1 -6.262 3.488 -0.750 0.00 0.00 +0.150 HD ATOM 94 C UNK A 1 -7.194 1.845 -1.368 0.00 0.00 +0.236 C ATOM 95 O UNK A 1 -7.292 1.520 -0.184 0.00 0.00 -0.274 OA BRANCH 94 96 ATOM 96 C UNK A 1 -7.683 0.990 -2.559 0.00 0.00 +0.187 C BRANCH 96 97 ATOM 97 N UNK A 1 -6.508 0.295 -3.093 0.00 0.00 -0.300 N ATOM 98 H UNK A 1 -5.606 0.749 -3.014 0.00 0.00 +0.150 HD ATOM 99 C UNK A 1 -6.557 -0.618 -4.131 0.00 0.00 +0.234 C ATOM 100 O UNK A 1 -7.591 -1.133 -4.537 0.00 0.00 -0.274 OA BRANCH 99 101 ATOM 101 C UNK A 1 -5.155 -1.073 -4.592 0.00 0.00 +0.159 C BRANCH 101 102 ATOM 102 N UNK A 1 -4.316 0.117 -4.750 0.00 0.00 -0.304 N ATOM 103 H UNK A 1 -3.504 0.226 -4.137 0.00 0.00 +0.149 HD ATOM 104 C UNK A 0 -4.368 0.863 -5.903 0.00 0.00 +0.211 C ATOM 105 O UNK A 0 -5.174 0.662 -6.803 0.00 0.00 -0.276 OA ATOM 106 C UNK A 0 -3.376 1.994 -5.967 0.00 0.00 +0.109 C ENDBRANCH 101 102 BRANCH 101 107 ATOM 107 C UNK A 1 -4.589 -1.999 -3.503 0.00 0.00 +0.034 C BRANCH 107 108 ATOM 108 C UNK A 1 -3.303 -2.737 -3.918 0.00 0.00 -0.015 C ATOM 109 C UNK A 1 -3.623 -3.955 -4.790 0.00 0.00 +0.007 C ATOM 110 C UNK A 1 -2.551 -3.172 -2.660 0.00 0.00 +0.007 C ENDBRANCH 107 108 ENDBRANCH 101 107 ENDBRANCH 99 101 ENDBRANCH 96 97 BRANCH 96 111 ATOM 111 C UNK A 1 -8.876 0.081 -2.175 0.00 0.00 +0.141 C ATOM 112 C UNK A 1 -8.554 -1.034 -1.182 0.00 0.00 +0.040 C BRANCH 111 113 ATOM 113 O UNK A 1 -9.955 0.886 -1.677 0.00 0.00 -0.390 OA ATOM 114 H UNK A 1 -10.646 0.278 -1.356 0.00 0.00 +0.210 HD ENDBRANCH 111 113 ENDBRANCH 96 111 ENDBRANCH 94 96 ENDBRANCH 91 92 BRANCH 91 115 ATOM 115 C UNK A 1 -6.289 4.932 -3.178 0.00 0.00 +0.067 C BRANCH 115 116 ATOM 116 C UNK A 1 -6.087 5.930 -2.053 0.00 0.00 -0.045 A ATOM 117 C UNK A 1 -4.873 6.618 -1.918 0.00 0.00 +0.004 A ATOM 118 C UNK A 1 -4.673 7.501 -0.857 0.00 0.00 +0.000 A ATOM 119 C UNK A 1 -5.685 7.713 0.077 0.00 0.00 +0.000 A ATOM 120 C UNK A 1 -6.898 7.037 -0.047 0.00 0.00 +0.000 A ATOM 121 C UNK A 1 -7.103 6.154 -1.108 0.00 0.00 +0.004 A ENDBRANCH 115 116 ENDBRANCH 91 115 ENDBRANCH 89 91 ENDBRANCH 86 87 BRANCH 86 122 ATOM 122 C UNK A 1 -2.362 2.375 0.310 0.00 0.00 +0.032 C BRANCH 122 123 ATOM 123 C UNK A 1 -3.370 3.250 1.069 0.00 0.00 +0.004 C BRANCH 123 124 ATOM 124 C UNK A 1 -3.033 3.380 2.552 0.00 0.00 +0.019 C BRANCH 124 125 ATOM 125 C UNK A 1 -4.284 3.563 3.417 0.00 0.00 +0.104 C BRANCH 125 127 ATOM 126 C UNK A 1 -4.579 1.327 4.388 0.00 0.00 +0.239 C ATOM 127 N UNK A 1 -5.027 2.325 3.554 0.00 0.00 -0.312 N ATOM 128 H UNK A 1 -5.688 2.083 2.828 0.00 0.00 +0.149 HD ATOM 129 O UNK A 1 -3.608 1.431 5.126 0.00 0.00 -0.271 OA BRANCH 126 131 ATOM 130 C UNK A 1 -6.588 -0.069 3.954 0.00 0.00 +0.017 C ATOM 131 C UNK A 1 -5.279 0.016 4.234 0.00 0.00 +0.004 C ATOM 132 C UNK A 1 -4.402 -1.188 4.411 0.00 0.00 +0.048 C ENDBRANCH 126 131 ENDBRANCH 125 127 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 86 122 ENDBRANCH 82 86 ENDBRANCH 81 83 BRANCH 81 133 ATOM 133 C UNK A 1 1.158 0.552 -3.405 0.00 0.00 +0.033 C BRANCH 133 134 ATOM 134 C UNK A 1 1.221 -0.298 -4.684 0.00 0.00 +0.023 C BRANCH 134 135 ATOM 135 C UNK A 1 -0.091 -0.314 -5.472 0.00 0.00 +0.115 C BRANCH 135 136 ATOM 136 N UNK A 1 0.002 -1.240 -6.595 0.00 0.00 -0.356 N ATOM 137 H UNK A 1 0.613 -2.029 -6.405 0.00 0.00 +0.162 HD BRANCH 136 138 ATOM 138 C UNK A 1 -1.112 -1.718 -7.198 0.00 0.00 +0.188 C ATOM 139 N UNK A 1 -1.248 -2.977 -7.423 0.00 0.00 -0.269 NA ATOM 140 H UNK A 1 -2.159 -3.135 -7.862 0.00 0.00 +0.190 HD BRANCH 138 141 ATOM 141 N UNK A 1 -2.041 -0.794 -7.498 0.00 0.00 -0.370 N ATOM 142 H UNK A 1 -1.627 0.062 -7.844 0.00 0.00 +0.159 HD ATOM 143 H UNK A 1 -2.805 -1.100 -8.088 0.00 0.00 +0.159 HD ENDBRANCH 138 141 ENDBRANCH 136 138 ENDBRANCH 135 136 ENDBRANCH 134 135 ENDBRANCH 133 134 ENDBRANCH 81 133 ENDBRANCH 77 81 ENDBRANCH 76 78 BRANCH 76 144 ATOM 144 CB TYR A 2 2.374 -4.176 -1.200 0.00 0.00 +0.067 C BRANCH 144 145 ATOM 145 CG TYR A 2 2.569 -4.406 -2.690 0.00 0.00 -0.045 A ATOM 146 CD2 TYR A 2 3.845 -4.374 -3.265 0.00 0.00 +0.007 A ATOM 147 CE2 TYR A 2 4.007 -4.578 -4.638 0.00 0.00 +0.045 A ATOM 148 CZ TYR A 2 2.889 -4.805 -5.437 0.00 0.00 +0.117 A ATOM 149 CE1 TYR A 2 1.613 -4.829 -4.886 0.00 0.00 +0.045 A ATOM 150 CD1 TYR A 2 1.455 -4.638 -3.512 0.00 0.00 +0.007 A BRANCH 148 151 ATOM 151 OH TYR A 2 3.005 -5.013 -6.779 0.00 0.00 -0.507 OA ATOM 152 HH TYR A 2 3.955 -5.055 -6.995 0.00 0.00 +0.292 HD ENDBRANCH 148 151 ENDBRANCH 144 145 ENDBRANCH 76 144 ENDBRANCH 72 76 ENDBRANCH 1 73 BRANCH 1 153 ATOM 153 CB TRP A 3 4.814 -4.833 1.638 0.00 0.00 +0.069 C BRANCH 153 154 ATOM 154 CG TRP A 3 5.964 -5.176 0.732 0.00 0.00 -0.020 A ATOM 155 CD2 TRP A 3 7.350 -4.839 0.900 0.00 0.00 +0.003 A ATOM 156 CE2 TRP A 3 8.040 -5.345 -0.206 0.00 0.00 +0.047 A ATOM 157 CZ2 TRP A 3 9.418 -5.179 -0.382 0.00 0.00 +0.026 A ATOM 158 CH2 TRP A 3 10.121 -4.486 0.606 0.00 0.00 +0.002 A ATOM 159 CZ3 TRP A 3 9.467 -3.978 1.723 0.00 0.00 +0.001 A ATOM 160 NE1 TRP A 3 7.119 -5.982 -1.000 0.00 0.00 -0.360 N ATOM 161 HE1 TRP A 3 7.343 -6.472 -1.858 0.00 0.00 +0.165 HD ATOM 162 CE3 TRP A 3 8.089 -4.154 1.884 0.00 0.00 +0.010 A ATOM 163 CD1 TRP A 3 5.873 -5.907 -0.439 0.00 0.00 +0.087 A ENDBRANCH 153 154 ENDBRANCH 1 153 TORSDOF 65