REMARK Name = BDB053030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TRP A 3 4.723 -0.562 -1.248 0.00 0.00 +0.163 C ENDROOT BRANCH 1 3 ATOM 2 C TYR A 2 3.618 0.171 -3.364 0.00 0.00 +0.234 C ATOM 3 N TRP A 3 3.601 -0.604 -2.212 0.00 0.00 -0.302 N ATOM 4 H TRP A 3 3.174 -1.512 -2.308 0.00 0.00 +0.150 HD ATOM 5 O TYR A 2 4.332 1.161 -3.474 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA TYR A 2 2.723 -0.367 -4.524 0.00 0.00 +0.163 C BRANCH 6 8 ATOM 7 C UNK A 1 0.675 1.047 -4.425 0.00 0.00 +0.234 C ATOM 8 N TYR A 2 1.259 -0.217 -4.392 0.00 0.00 -0.302 N ATOM 9 H TYR A 2 0.735 -0.953 -4.849 0.00 0.00 +0.150 HD ATOM 10 O UNK A 1 1.278 2.058 -4.091 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C UNK A 1 -0.789 1.067 -4.957 0.00 0.00 +0.165 C BRANCH 11 13 ATOM 12 C UNK A 1 -1.608 3.410 -4.552 0.00 0.00 +0.234 C ATOM 13 N UNK A 1 -1.628 2.052 -4.262 0.00 0.00 -0.302 N ATOM 14 H UNK A 1 -1.863 1.819 -3.309 0.00 0.00 +0.150 HD ATOM 15 O UNK A 1 -1.022 3.884 -5.517 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C UNK A 1 -2.425 4.295 -3.576 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 N UNK A 1 -3.831 3.896 -3.620 0.00 0.00 -0.302 N ATOM 18 H UNK A 1 -4.077 2.977 -3.977 0.00 0.00 +0.150 HD ATOM 19 C UNK A 1 -4.834 4.853 -3.605 0.00 0.00 +0.234 C ATOM 20 O UNK A 1 -4.601 6.056 -3.546 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 C UNK A 1 -6.246 4.279 -3.799 0.00 0.00 +0.163 C BRANCH 21 22 ATOM 22 N UNK A 1 -6.328 2.927 -3.240 0.00 0.00 -0.302 N ATOM 23 H UNK A 1 -5.843 2.731 -2.374 0.00 0.00 +0.150 HD ATOM 24 C UNK A 1 -7.231 2.005 -3.707 0.00 0.00 +0.236 C ATOM 25 O UNK A 1 -8.051 2.268 -4.584 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C UNK A 1 -7.255 0.665 -2.951 0.00 0.00 +0.187 C BRANCH 26 27 ATOM 27 N UNK A 1 -5.949 0.271 -2.380 0.00 0.00 -0.300 N ATOM 28 H UNK A 1 -6.093 -0.360 -1.594 0.00 0.00 +0.150 HD ATOM 29 C UNK A 1 -4.919 -0.064 -3.230 0.00 0.00 +0.234 C ATOM 30 O UNK A 1 -4.773 0.453 -4.340 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C UNK A 1 -3.917 -1.102 -2.689 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 N UNK A 1 -3.299 -1.702 -3.874 0.00 0.00 -0.304 N ATOM 33 H UNK A 1 -3.633 -1.377 -4.777 0.00 0.00 +0.149 HD ATOM 34 C UNK A 0 -2.697 -2.934 -3.827 0.00 0.00 +0.211 C ATOM 35 O UNK A 0 -2.525 -3.555 -2.787 0.00 0.00 -0.276 OA ATOM 36 C UNK A 0 -2.248 -3.452 -5.166 0.00 0.00 +0.109 C ENDBRANCH 31 32 BRANCH 31 37 ATOM 37 C UNK A 1 -2.872 -0.434 -1.778 0.00 0.00 +0.034 C BRANCH 37 38 ATOM 38 C UNK A 1 -2.760 -1.077 -0.382 0.00 0.00 -0.015 C ATOM 39 C UNK A 1 -1.522 -0.541 0.344 0.00 0.00 +0.007 C ATOM 40 C UNK A 1 -4.000 -0.810 0.466 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 -8.287 0.732 -1.804 0.00 0.00 +0.141 C ATOM 42 C UNK A 1 -9.728 0.701 -2.297 0.00 0.00 +0.040 C BRANCH 41 43 ATOM 43 O UNK A 1 -8.071 -0.405 -0.941 0.00 0.00 -0.390 OA ATOM 44 H UNK A 1 -8.802 -0.410 -0.293 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 -7.350 5.224 -3.288 0.00 0.00 +0.067 C BRANCH 45 46 ATOM 46 C UNK A 1 -7.535 5.232 -1.781 0.00 0.00 -0.045 A ATOM 47 C UNK A 1 -6.655 5.933 -0.945 0.00 0.00 +0.004 A ATOM 48 C UNK A 1 -6.839 5.929 0.439 0.00 0.00 +0.000 A ATOM 49 C UNK A 1 -7.903 5.228 1.001 0.00 0.00 +0.000 A ATOM 50 C UNK A 1 -8.792 4.539 0.180 0.00 0.00 +0.000 A ATOM 51 C UNK A 1 -8.608 4.540 -1.202 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 -1.858 4.215 -2.149 0.00 0.00 +0.032 C BRANCH 52 53 ATOM 53 C UNK A 1 -2.613 5.048 -1.105 0.00 0.00 +0.004 C BRANCH 53 54 ATOM 54 C UNK A 1 -1.908 5.075 0.260 0.00 0.00 +0.019 C BRANCH 54 55 ATOM 55 C UNK A 1 -1.879 3.735 0.999 0.00 0.00 +0.104 C BRANCH 55 57 ATOM 56 C UNK A 1 -3.226 2.438 2.598 0.00 0.00 +0.239 C ATOM 57 N UNK A 1 -3.143 3.408 1.631 0.00 0.00 -0.312 N ATOM 58 H UNK A 1 -3.958 3.957 1.391 0.00 0.00 +0.149 HD ATOM 59 O UNK A 1 -2.311 1.661 2.865 0.00 0.00 -0.271 OA BRANCH 56 61 ATOM 60 C UNK A 1 -5.340 3.416 3.483 0.00 0.00 +0.017 C ATOM 61 C UNK A 1 -4.540 2.349 3.315 0.00 0.00 +0.004 C ATOM 62 C UNK A 1 -4.865 1.013 3.915 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 -0.746 1.150 -6.494 0.00 0.00 +0.086 C BRANCH 63 64 ATOM 64 C UNK A 1 -2.043 1.019 -7.223 0.00 0.00 +0.038 A ATOM 65 N UNK A 1 -3.297 0.960 -6.668 0.00 0.00 -0.348 N ATOM 66 H UNK A 1 -3.546 0.970 -5.685 0.00 0.00 +0.166 HD ATOM 67 C UNK A 1 -4.202 0.820 -7.683 0.00 0.00 +0.196 A ATOM 68 N UNK A 1 -3.613 0.859 -8.859 0.00 0.00 -0.244 NA ATOM 69 C UNK A 1 -2.282 1.000 -8.585 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 3.219 0.155 -5.892 0.00 0.00 +0.067 C BRANCH 70 71 ATOM 71 CG TYR A 2 4.366 -0.681 -6.419 0.00 0.00 -0.045 A ATOM 72 CD2 TYR A 2 4.113 -1.877 -7.107 0.00 0.00 +0.007 A ATOM 73 CE2 TYR A 2 5.166 -2.666 -7.573 0.00 0.00 +0.045 A ATOM 74 CZ TYR A 2 6.478 -2.249 -7.353 0.00 0.00 +0.117 A ATOM 75 CE1 TYR A 2 6.746 -1.064 -6.678 0.00 0.00 +0.045 A ATOM 76 CD1 TYR A 2 5.692 -0.281 -6.210 0.00 0.00 +0.007 A BRANCH 74 77 ATOM 77 OH TYR A 2 7.536 -2.992 -7.786 0.00 0.00 -0.507 OA ATOM 78 HH TYR A 2 7.202 -3.751 -8.294 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 4.862 0.776 -0.490 0.00 0.00 +0.234 C ATOM 80 N UNK A 4 4.061 0.975 0.610 0.00 0.00 -0.302 N ATOM 81 H UNK A 4 4.062 1.957 0.873 0.00 0.00 +0.150 HD ATOM 82 O TRP A 3 5.621 1.682 -0.828 0.00 0.00 -0.274 OA BRANCH 80 83 ATOM 83 C UNK A 4 4.030 0.075 1.774 0.00 0.00 +0.159 C BRANCH 83 84 ATOM 84 C UNK A 4 2.790 0.439 2.626 0.00 0.00 +0.234 C ATOM 85 N ARG A 5 2.272 -0.459 3.510 0.00 0.00 -0.302 N ATOM 86 H ARG A 5 1.381 -0.142 3.908 0.00 0.00 +0.150 HD ATOM 87 O UNK A 4 2.222 1.526 2.513 0.00 0.00 -0.274 OA BRANCH 85 88 ATOM 88 CA ARG A 5 2.770 -1.773 3.926 0.00 0.00 +0.159 C BRANCH 88 89 ATOM 89 C ARG A 5 2.247 -2.953 3.094 0.00 0.00 +0.234 C ATOM 90 N LEU A 6 1.123 -2.716 2.331 0.00 0.00 -0.302 N ATOM 91 H LEU A 6 0.857 -1.743 2.225 0.00 0.00 +0.150 HD ATOM 92 O ARG A 5 2.806 -4.044 3.150 0.00 0.00 -0.274 OA BRANCH 90 93 ATOM 93 CA LEU A 6 0.750 -3.672 1.272 0.00 0.00 +0.159 C BRANCH 93 94 ATOM 94 C LEU A 6 0.372 -5.049 1.877 0.00 0.00 +0.234 C ATOM 95 N THR A 7 -0.515 -5.095 2.923 0.00 0.00 -0.300 N ATOM 96 H THR A 7 -0.571 -6.011 3.350 0.00 0.00 +0.150 HD ATOM 97 O LEU A 6 0.752 -6.127 1.415 0.00 0.00 -0.274 OA BRANCH 95 98 ATOM 98 CA THR A 7 -1.660 -4.202 3.132 0.00 0.00 +0.187 C BRANCH 98 99 ATOM 99 C THR A 7 -1.556 -3.583 4.532 0.00 0.00 +0.237 C ATOM 100 N UNK A 8 -1.717 -2.218 4.564 0.00 0.00 -0.300 N ATOM 101 H UNK A 8 -1.601 -1.691 3.704 0.00 0.00 +0.150 HD ATOM 102 O THR A 7 -1.383 -4.251 5.549 0.00 0.00 -0.274 OA BRANCH 100 103 ATOM 103 C UNK A 8 -1.432 -1.426 5.771 0.00 0.00 +0.184 C BRANCH 103 104 ATOM 104 C UNK A 8 -2.617 -1.426 6.758 0.00 0.00 +0.233 C ATOM 105 O UNK A 8 -3.008 -0.425 7.357 0.00 0.00 -0.274 OA ATOM 106 N UNK A 8 -3.163 -2.649 7.030 0.00 0.00 -0.328 N ATOM 107 H UNK A 8 -2.621 -3.486 6.818 0.00 0.00 +0.145 HD ATOM 108 H UNK A 8 -3.819 -2.704 7.798 0.00 0.00 +0.145 HD ENDBRANCH 103 104 BRANCH 103 109 ATOM 109 C UNK A 8 -1.052 0.015 5.383 0.00 0.00 +0.187 C BRANCH 109 110 ATOM 110 O UNK A 8 -0.467 0.042 4.065 0.00 0.00 -0.393 OA ATOM 111 H UNK A 8 -0.953 0.762 3.588 0.00 0.00 +0.209 HD ENDBRANCH 109 110 ENDBRANCH 103 109 ENDBRANCH 100 103 ENDBRANCH 98 99 BRANCH 98 112 ATOM 112 CB THR A 7 -2.965 -5.021 3.007 0.00 0.00 +0.141 C ATOM 113 CG2 THR A 7 -4.222 -4.171 3.118 0.00 0.00 +0.040 C BRANCH 112 114 ATOM 114 OG1 THR A 7 -3.005 -5.662 1.723 0.00 0.00 -0.390 OA ATOM 115 HG1 THR A 7 -2.153 -6.123 1.601 0.00 0.00 +0.210 HD ENDBRANCH 112 114 ENDBRANCH 98 112 ENDBRANCH 95 98 ENDBRANCH 93 94 BRANCH 93 116 ATOM 116 CB LEU A 6 1.864 -3.777 0.207 0.00 0.00 +0.034 C BRANCH 116 117 ATOM 117 CG LEU A 6 1.375 -4.246 -1.179 0.00 0.00 -0.015 C ATOM 118 CD2 LEU A 6 0.520 -3.183 -1.865 0.00 0.00 +0.007 C ATOM 119 CD1 LEU A 6 2.570 -4.587 -2.070 0.00 0.00 +0.007 C ENDBRANCH 116 117 ENDBRANCH 93 116 ENDBRANCH 90 93 ENDBRANCH 88 89 BRANCH 88 120 ATOM 120 CB ARG A 5 2.511 -2.006 5.421 0.00 0.00 +0.033 C BRANCH 120 121 ATOM 121 CG ARG A 5 3.681 -1.525 6.284 0.00 0.00 +0.023 C BRANCH 121 122 ATOM 122 CD ARG A 5 4.829 -2.541 6.315 0.00 0.00 +0.115 C BRANCH 122 123 ATOM 123 NE ARG A 5 6.068 -1.917 6.748 0.00 0.00 -0.356 N ATOM 124 HE ARG A 5 6.475 -1.295 6.063 0.00 0.00 +0.162 HD BRANCH 123 125 ATOM 125 CZ ARG A 5 6.268 -1.505 8.017 0.00 0.00 +0.188 C ATOM 126 NH1 ARG A 5 5.491 -1.747 9.003 0.00 0.00 -0.269 NA ATOM 127 HH1 ARG A 5 5.855 -1.313 9.851 0.00 0.00 +0.190 HD BRANCH 125 128 ATOM 128 NH2 ARG A 5 7.413 -0.799 8.118 0.00 0.00 -0.370 N ATOM 129 HH21 ARG A 5 8.167 -1.214 7.583 0.00 0.00 +0.159 HD ATOM 130 HH22 ARG A 5 7.713 -0.628 9.071 0.00 0.00 +0.159 HD ENDBRANCH 125 128 ENDBRANCH 123 125 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 88 120 ENDBRANCH 85 88 ENDBRANCH 83 84 BRANCH 83 131 ATOM 131 C UNK A 4 5.379 0.089 2.526 0.00 0.00 +0.032 C BRANCH 131 132 ATOM 132 C UNK A 4 5.753 1.391 3.244 0.00 0.00 +0.004 C BRANCH 132 133 ATOM 133 C UNK A 4 7.114 1.227 3.953 0.00 0.00 +0.019 C BRANCH 133 134 ATOM 134 C UNK A 4 7.659 2.520 4.574 0.00 0.00 +0.104 C BRANCH 134 135 ATOM 135 N UNK A 4 7.921 3.523 3.562 0.00 0.00 -0.309 N ATOM 136 H UNK A 4 8.054 3.197 2.607 0.00 0.00 +0.149 HD ATOM 137 C UNK A 4 7.376 4.796 3.695 0.00 0.00 +0.285 C ATOM 138 O UNK A 4 7.145 5.324 4.780 0.00 0.00 -0.267 OA BRANCH 137 139 ATOM 139 C UNK A 4 6.933 5.335 2.407 0.00 0.00 +0.259 A ATOM 140 N UNK A 4 5.659 5.721 2.216 0.00 0.00 -0.121 NA ATOM 141 N UNK A 4 5.532 5.462 0.889 0.00 0.00 -0.130 N ATOM 142 N UNK A 4 6.720 5.293 0.256 0.00 0.00 -0.041 NA ATOM 143 N UNK A 4 7.606 5.114 1.227 0.00 0.00 -0.103 NA BRANCH 141 144 ATOM 144 C UNK A 4 4.291 5.053 0.343 0.00 0.00 +0.088 A ATOM 145 C UNK A 4 3.170 4.986 1.183 0.00 0.00 +0.033 A ATOM 146 C UNK A 4 2.005 4.374 0.736 0.00 0.00 +0.048 A ATOM 147 C UNK A 4 1.955 3.846 -0.548 0.00 0.00 +0.120 A ATOM 148 C UNK A 4 3.031 3.989 -1.423 0.00 0.00 +0.048 A ATOM 149 C UNK A 4 4.213 4.587 -0.975 0.00 0.00 +0.033 A BRANCH 147 150 ATOM 150 O UNK A 4 0.820 3.191 -0.932 0.00 0.00 -0.495 OA ATOM 151 C UNK A 4 1.048 1.784 -0.935 0.00 0.00 +0.277 C ENDBRANCH 147 150 ENDBRANCH 141 144 ENDBRANCH 137 139 ENDBRANCH 134 135 ENDBRANCH 133 134 ENDBRANCH 132 133 ENDBRANCH 131 132 ENDBRANCH 83 131 ENDBRANCH 80 83 ENDBRANCH 1 79 BRANCH 1 152 ATOM 152 CB TRP A 3 6.084 -0.958 -1.863 0.00 0.00 +0.069 C BRANCH 152 153 ATOM 153 CG TRP A 3 6.199 -2.446 -2.039 0.00 0.00 -0.020 A ATOM 154 CD2 TRP A 3 6.372 -3.412 -0.992 0.00 0.00 +0.003 A ATOM 155 CE2 TRP A 3 6.398 -4.675 -1.586 0.00 0.00 +0.047 A ATOM 156 CZ2 TRP A 3 6.527 -5.857 -0.844 0.00 0.00 +0.026 A ATOM 157 CH2 TRP A 3 6.620 -5.745 0.547 0.00 0.00 +0.002 A ATOM 158 CZ3 TRP A 3 6.607 -4.500 1.168 0.00 0.00 +0.001 A ATOM 159 NE1 TRP A 3 6.285 -4.485 -2.943 0.00 0.00 -0.360 N ATOM 160 HE1 TRP A 3 6.304 -5.227 -3.631 0.00 0.00 +0.165 HD ATOM 161 CE3 TRP A 3 6.494 -3.329 0.410 0.00 0.00 +0.010 A ATOM 162 CD1 TRP A 3 6.152 -3.150 -3.224 0.00 0.00 +0.087 A ENDBRANCH 152 153 ENDBRANCH 1 152 TORSDOF 63