REMARK Name = BDB053034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TRP A 3 2.873 -3.039 0.070 0.00 0.00 +0.163 C ENDROOT BRANCH 1 3 ATOM 2 C TYR A 2 3.845 -1.068 -1.153 0.00 0.00 +0.234 C ATOM 3 N TRP A 3 2.793 -1.896 -0.827 0.00 0.00 -0.302 N ATOM 4 H TRP A 3 1.906 -1.726 -1.309 0.00 0.00 +0.150 HD ATOM 5 O TYR A 2 4.886 -1.048 -0.496 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA TYR A 2 3.573 -0.237 -2.436 0.00 0.00 +0.163 C BRANCH 6 8 ATOM 7 C UNK A 1 1.198 0.473 -2.335 0.00 0.00 +0.234 C ATOM 8 N TYR A 2 2.537 0.780 -2.231 0.00 0.00 -0.302 N ATOM 9 H TYR A 2 2.799 1.768 -2.155 0.00 0.00 +0.150 HD ATOM 10 O UNK A 1 0.800 -0.690 -2.224 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C UNK A 1 0.248 1.623 -2.733 0.00 0.00 +0.165 C BRANCH 11 13 ATOM 12 C UNK A 1 1.105 3.734 -1.725 0.00 0.00 +0.234 C ATOM 13 N UNK A 1 0.167 2.721 -1.768 0.00 0.00 -0.302 N ATOM 14 H UNK A 1 -0.755 2.966 -1.429 0.00 0.00 +0.150 HD ATOM 15 O UNK A 1 2.293 3.521 -1.952 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C UNK A 1 0.523 5.136 -1.399 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 N UNK A 1 -0.915 5.176 -1.725 0.00 0.00 -0.302 N ATOM 18 H UNK A 1 -1.193 4.606 -2.518 0.00 0.00 +0.150 HD ATOM 19 C UNK A 1 -1.600 6.382 -1.759 0.00 0.00 +0.234 C ATOM 20 O UNK A 1 -1.061 7.451 -1.486 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 C UNK A 1 -3.044 6.264 -2.310 0.00 0.00 +0.163 C BRANCH 21 22 ATOM 22 N UNK A 1 -3.631 4.918 -2.126 0.00 0.00 -0.302 N ATOM 23 H UNK A 1 -3.562 4.506 -1.209 0.00 0.00 +0.150 HD ATOM 24 C UNK A 1 -4.573 4.427 -3.008 0.00 0.00 +0.236 C ATOM 25 O UNK A 1 -4.904 5.053 -4.015 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C UNK A 1 -5.287 3.098 -2.643 0.00 0.00 +0.187 C BRANCH 26 27 ATOM 27 N UNK A 1 -4.535 2.278 -1.686 0.00 0.00 -0.300 N ATOM 28 H UNK A 1 -4.479 2.656 -0.745 0.00 0.00 +0.150 HD ATOM 29 C UNK A 1 -4.161 0.961 -1.731 0.00 0.00 +0.234 C ATOM 30 O UNK A 1 -3.404 0.551 -0.840 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C UNK A 1 -4.673 0.023 -2.851 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 N UNK A 1 -3.587 -0.653 -3.547 0.00 0.00 -0.304 N ATOM 33 H UNK A 1 -3.093 -1.416 -3.084 0.00 0.00 +0.149 HD ATOM 34 C UNK A 0 -2.951 -0.029 -4.588 0.00 0.00 +0.211 C ATOM 35 O UNK A 0 -3.180 1.131 -4.922 0.00 0.00 -0.276 OA ATOM 36 C UNK A 0 -1.911 -0.858 -5.275 0.00 0.00 +0.109 C ENDBRANCH 31 32 BRANCH 31 37 ATOM 37 C UNK A 1 -5.713 -0.980 -2.313 0.00 0.00 +0.034 C BRANCH 37 38 ATOM 38 C UNK A 1 -5.187 -2.033 -1.311 0.00 0.00 -0.015 C ATOM 39 C UNK A 1 -6.056 -2.045 -0.049 0.00 0.00 +0.007 C ATOM 40 C UNK A 1 -5.171 -3.429 -1.934 0.00 0.00 +0.007 C ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 41 ATOM 41 C UNK A 1 -6.698 3.454 -2.120 0.00 0.00 +0.141 C ATOM 42 C UNK A 1 -7.620 2.244 -2.049 0.00 0.00 +0.040 C BRANCH 41 43 ATOM 43 O UNK A 1 -6.595 4.031 -0.810 0.00 0.00 -0.390 OA ATOM 44 H UNK A 1 -7.489 4.026 -0.419 0.00 0.00 +0.210 HD ENDBRANCH 41 43 ENDBRANCH 26 41 ENDBRANCH 24 26 ENDBRANCH 21 22 BRANCH 21 45 ATOM 45 C UNK A 1 -3.955 7.397 -1.792 0.00 0.00 +0.067 C BRANCH 45 46 ATOM 46 C UNK A 1 -4.011 7.578 -0.289 0.00 0.00 -0.045 A ATOM 47 C UNK A 1 -3.304 8.630 0.318 0.00 0.00 +0.004 A ATOM 48 C UNK A 1 -3.352 8.828 1.697 0.00 0.00 +0.000 A ATOM 49 C UNK A 1 -4.114 7.978 2.491 0.00 0.00 +0.000 A ATOM 50 C UNK A 1 -4.824 6.933 1.904 0.00 0.00 +0.000 A ATOM 51 C UNK A 1 -4.776 6.735 0.523 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 21 45 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 52 ATOM 52 C UNK A 1 0.861 5.612 0.023 0.00 0.00 +0.032 C BRANCH 52 53 ATOM 53 C UNK A 1 -0.050 5.068 1.130 0.00 0.00 +0.004 C BRANCH 53 54 ATOM 54 C UNK A 1 0.137 5.847 2.444 0.00 0.00 +0.019 C BRANCH 54 55 ATOM 55 C UNK A 1 -1.069 5.754 3.382 0.00 0.00 +0.104 C BRANCH 55 57 ATOM 56 C UNK A 1 -2.228 4.243 4.909 0.00 0.00 +0.239 C ATOM 57 N UNK A 1 -1.069 4.596 4.252 0.00 0.00 -0.312 N ATOM 58 H UNK A 1 -0.190 4.364 4.702 0.00 0.00 +0.149 HD ATOM 59 O UNK A 1 -3.356 4.454 4.466 0.00 0.00 -0.271 OA BRANCH 56 61 ATOM 60 C UNK A 1 -1.000 3.767 7.015 0.00 0.00 +0.017 C ATOM 61 C UNK A 1 -2.038 3.514 6.203 0.00 0.00 +0.004 C ATOM 62 C UNK A 1 -3.116 2.538 6.568 0.00 0.00 +0.048 C ENDBRANCH 56 61 ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 16 52 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 63 ATOM 63 C UNK A 1 0.597 2.056 -4.181 0.00 0.00 +0.086 C BRANCH 63 64 ATOM 64 C UNK A 1 -0.152 3.247 -4.683 0.00 0.00 +0.038 A ATOM 65 N UNK A 1 -1.470 3.243 -5.064 0.00 0.00 -0.348 N ATOM 66 H UNK A 1 -2.117 2.458 -5.076 0.00 0.00 +0.166 HD ATOM 67 C UNK A 1 -1.794 4.521 -5.428 0.00 0.00 +0.196 A ATOM 68 N UNK A 1 -0.767 5.329 -5.307 0.00 0.00 -0.244 NA ATOM 69 C UNK A 1 0.272 4.540 -4.902 0.00 0.00 +0.133 A ENDBRANCH 63 64 ENDBRANCH 11 63 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 70 ATOM 70 CB TYR A 2 4.858 0.357 -3.040 0.00 0.00 +0.067 C BRANCH 70 71 ATOM 71 CG TYR A 2 5.769 -0.704 -3.626 0.00 0.00 -0.045 A ATOM 72 CD2 TYR A 2 7.059 -0.890 -3.106 0.00 0.00 +0.007 A ATOM 73 CE2 TYR A 2 7.889 -1.904 -3.588 0.00 0.00 +0.045 A ATOM 74 CZ TYR A 2 7.435 -2.723 -4.614 0.00 0.00 +0.117 A ATOM 75 CE1 TYR A 2 6.181 -2.528 -5.176 0.00 0.00 +0.045 A ATOM 76 CD1 TYR A 2 5.351 -1.516 -4.691 0.00 0.00 +0.007 A BRANCH 74 77 ATOM 77 OH TYR A 2 8.201 -3.741 -5.104 0.00 0.00 -0.507 OA ATOM 78 HH TYR A 2 9.017 -3.795 -4.577 0.00 0.00 +0.292 HD ENDBRANCH 74 77 ENDBRANCH 70 71 ENDBRANCH 6 70 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 79 ATOM 79 C TRP A 3 2.975 -2.568 1.528 0.00 0.00 +0.234 C ATOM 80 N ALA A 4 4.242 -2.289 1.983 0.00 0.00 -0.303 N ATOM 81 H ALA A 4 4.915 -1.972 1.286 0.00 0.00 +0.149 HD ATOM 82 O TRP A 3 1.979 -2.337 2.219 0.00 0.00 -0.274 OA BRANCH 80 83 ATOM 83 CA ALA A 4 4.548 -2.060 3.395 0.00 0.00 +0.156 C ATOM 84 CB ALA A 4 5.942 -2.591 3.712 0.00 0.00 +0.038 C BRANCH 83 85 ATOM 85 C ALA A 4 4.413 -0.596 3.856 0.00 0.00 +0.234 C ATOM 86 N ARG A 5 3.518 0.161 3.133 0.00 0.00 -0.302 N ATOM 87 H ARG A 5 2.978 -0.319 2.426 0.00 0.00 +0.150 HD ATOM 88 O ALA A 4 4.959 -0.177 4.875 0.00 0.00 -0.274 OA BRANCH 86 89 ATOM 89 CA ARG A 5 3.053 1.454 3.639 0.00 0.00 +0.159 C BRANCH 89 90 ATOM 90 C ARG A 5 1.910 1.181 4.646 0.00 0.00 +0.234 C ATOM 91 N LEU A 6 1.069 0.147 4.287 0.00 0.00 -0.302 N ATOM 92 H LEU A 6 1.226 -0.247 3.372 0.00 0.00 +0.150 HD ATOM 93 O ARG A 5 1.707 1.923 5.604 0.00 0.00 -0.274 OA BRANCH 91 94 ATOM 94 CA LEU A 6 0.471 -0.832 5.214 0.00 0.00 +0.159 C BRANCH 94 95 ATOM 95 C LEU A 6 -0.511 -1.756 4.427 0.00 0.00 +0.234 C ATOM 96 N UNK A 7 -0.521 -1.524 3.057 0.00 0.00 -0.302 N ATOM 97 H UNK A 7 0.278 -1.949 2.580 0.00 0.00 +0.150 HD ATOM 98 O LEU A 6 -1.212 -2.615 4.958 0.00 0.00 -0.274 OA BRANCH 96 99 ATOM 99 C UNK A 7 -1.773 -1.450 2.304 0.00 0.00 +0.159 C BRANCH 99 100 ATOM 100 C UNK A 7 -2.600 -0.286 2.897 0.00 0.00 +0.234 C ATOM 101 N UNK A 8 -3.456 0.371 2.036 0.00 0.00 -0.301 N ATOM 102 H UNK A 8 -3.432 0.146 1.040 0.00 0.00 +0.150 HD ATOM 103 O UNK A 7 -2.482 0.092 4.066 0.00 0.00 -0.274 OA BRANCH 101 104 ATOM 104 C UNK A 8 -3.718 1.775 2.347 0.00 0.00 +0.184 C BRANCH 104 105 ATOM 105 C UNK A 8 -5.084 2.271 1.891 0.00 0.00 +0.233 C ATOM 106 O UNK A 8 -5.769 1.728 1.029 0.00 0.00 -0.274 OA ATOM 107 N UNK A 8 -5.488 3.441 2.475 0.00 0.00 -0.328 N ATOM 108 H UNK A 8 -4.947 3.897 3.212 0.00 0.00 +0.145 HD ATOM 109 H UNK A 8 -6.376 3.841 2.213 0.00 0.00 +0.145 HD ENDBRANCH 104 105 BRANCH 104 110 ATOM 110 C UNK A 8 -2.620 2.649 1.721 0.00 0.00 +0.187 C BRANCH 110 111 ATOM 111 O UNK A 8 -1.307 2.238 2.116 0.00 0.00 -0.393 OA ATOM 112 H UNK A 8 -1.336 2.069 3.079 0.00 0.00 +0.209 HD ENDBRANCH 110 111 ENDBRANCH 104 110 ENDBRANCH 101 104 ENDBRANCH 99 100 BRANCH 99 113 ATOM 113 C UNK A 7 -2.591 -2.735 2.201 0.00 0.00 +0.032 C BRANCH 113 114 ATOM 114 C UNK A 7 -1.881 -3.897 1.501 0.00 0.00 +0.004 C BRANCH 114 115 ATOM 115 C UNK A 7 -1.337 -3.537 0.117 0.00 0.00 +0.019 C BRANCH 115 116 ATOM 116 C UNK A 7 -1.039 -4.778 -0.726 0.00 0.00 +0.104 C BRANCH 116 117 ATOM 117 N UNK A 7 -0.183 -4.509 -1.865 0.00 0.00 -0.309 N ATOM 118 H UNK A 7 0.557 -5.173 -2.067 0.00 0.00 +0.149 HD ATOM 119 C UNK A 7 -0.477 -3.601 -2.867 0.00 0.00 +0.285 C ATOM 120 O UNK A 7 -1.457 -2.860 -2.844 0.00 0.00 -0.267 OA BRANCH 119 121 ATOM 121 C UNK A 7 0.507 -3.593 -3.965 0.00 0.00 +0.259 A ATOM 122 N UNK A 7 1.314 -4.627 -4.281 0.00 0.00 -0.121 NA ATOM 123 N UNK A 7 1.949 -4.129 -5.378 0.00 0.00 -0.130 N ATOM 124 N UNK A 7 1.638 -2.841 -5.650 0.00 0.00 -0.041 NA ATOM 125 N UNK A 7 0.700 -2.509 -4.779 0.00 0.00 -0.103 NA BRANCH 123 126 ATOM 126 C UNK A 7 2.837 -4.886 -6.184 0.00 0.00 +0.088 A ATOM 127 C UNK A 7 3.136 -6.214 -5.857 0.00 0.00 +0.033 A ATOM 128 C UNK A 7 4.005 -6.961 -6.666 0.00 0.00 +0.048 A ATOM 129 C UNK A 7 4.573 -6.387 -7.805 0.00 0.00 +0.120 A ATOM 130 C UNK A 7 4.261 -5.066 -8.134 0.00 0.00 +0.048 A ATOM 131 C UNK A 7 3.406 -4.313 -7.330 0.00 0.00 +0.033 A BRANCH 129 132 ATOM 132 O UNK A 7 5.409 -7.012 -8.684 0.00 0.00 -0.495 OA ATOM 133 C UNK A 7 6.020 -8.219 -8.239 0.00 0.00 +0.277 C ENDBRANCH 129 132 ENDBRANCH 123 126 ENDBRANCH 119 121 ENDBRANCH 116 117 ENDBRANCH 115 116 ENDBRANCH 114 115 ENDBRANCH 113 114 ENDBRANCH 99 113 ENDBRANCH 96 99 ENDBRANCH 94 95 BRANCH 94 134 ATOM 134 CB LEU A 6 -0.256 -0.227 6.431 0.00 0.00 +0.034 C BRANCH 134 135 ATOM 135 CG LEU A 6 0.297 -0.651 7.812 0.00 0.00 -0.015 C ATOM 136 CD2 LEU A 6 1.716 -0.146 8.069 0.00 0.00 +0.007 C ATOM 137 CD1 LEU A 6 0.216 -2.166 8.029 0.00 0.00 +0.007 C ENDBRANCH 134 135 ENDBRANCH 94 134 ENDBRANCH 91 94 ENDBRANCH 89 90 BRANCH 89 138 ATOM 138 CB ARG A 5 2.597 2.375 2.504 0.00 0.00 +0.033 C BRANCH 138 139 ATOM 139 CG ARG A 5 3.767 3.048 1.765 0.00 0.00 +0.026 C BRANCH 139 140 ATOM 140 CD ARG A 5 4.648 2.074 0.987 0.00 0.00 +0.145 C BRANCH 140 141 ATOM 141 NE ARG A 5 5.772 2.796 0.386 0.00 0.00 -0.253 NA ATOM 142 CZ ARG A 5 6.831 2.112 0.151 0.00 0.00 +0.188 C BRANCH 142 143 ATOM 143 NH1 ARG A 5 7.930 2.731 -0.333 0.00 0.00 -0.370 N ATOM 144 HH11 ARG A 5 7.781 3.735 -0.298 0.00 0.00 +0.159 HD ATOM 145 HH12 ARG A 5 8.762 2.490 0.188 0.00 0.00 +0.159 HD ENDBRANCH 142 143 BRANCH 142 146 ATOM 146 NH2 ARG A 5 7.072 0.790 0.317 0.00 0.00 -0.370 N ATOM 147 HH21 ARG A 5 7.781 0.439 -0.312 0.00 0.00 +0.159 HD ATOM 148 HH22 ARG A 5 6.234 0.211 0.261 0.00 0.00 +0.159 HD ENDBRANCH 142 146 ENDBRANCH 140 141 ENDBRANCH 139 140 ENDBRANCH 138 139 ENDBRANCH 89 138 ENDBRANCH 86 89 ENDBRANCH 83 85 ENDBRANCH 80 83 ENDBRANCH 1 79 BRANCH 1 149 ATOM 149 CB TRP A 3 3.932 -4.082 -0.340 0.00 0.00 +0.069 C BRANCH 149 150 ATOM 150 CG TRP A 3 3.628 -5.443 0.218 0.00 0.00 -0.020 A ATOM 151 CD2 TRP A 3 3.055 -6.552 -0.487 0.00 0.00 +0.003 A ATOM 152 CE2 TRP A 3 2.873 -7.587 0.433 0.00 0.00 +0.047 A ATOM 153 CZ2 TRP A 3 2.282 -8.811 0.091 0.00 0.00 +0.026 A ATOM 154 CH2 TRP A 3 1.867 -8.985 -1.233 0.00 0.00 +0.002 A ATOM 155 CZ3 TRP A 3 2.057 -7.982 -2.179 0.00 0.00 +0.001 A ATOM 156 NE1 TRP A 3 3.366 -7.147 1.639 0.00 0.00 -0.360 N ATOM 157 HE1 TRP A 3 3.388 -7.703 2.484 0.00 0.00 +0.165 HD ATOM 158 CE3 TRP A 3 2.660 -6.773 -1.820 0.00 0.00 +0.010 A ATOM 159 CD1 TRP A 3 3.834 -5.866 1.518 0.00 0.00 +0.087 A ENDBRANCH 149 150 ENDBRANCH 1 149 TORSDOF 61