REMARK Name = BDB058937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C ALA A 8 1.155 -1.135 3.641 0.00 0.00 +0.234 C ATOM 2 N GLN A 9 0.952 -0.968 4.998 0.00 0.00 -0.302 N ATOM 3 H GLN A 9 0.235 -0.303 5.271 0.00 0.00 +0.150 HD ATOM 4 O ALA A 8 1.748 -2.108 3.176 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 CA ALA A 8 0.532 -0.004 2.796 0.00 0.00 +0.156 C ATOM 6 CB ALA A 8 -0.981 -0.193 2.725 0.00 0.00 +0.038 C BRANCH 5 8 ATOM 7 C TRP A 7 2.320 0.504 1.151 0.00 0.00 +0.234 C ATOM 8 N ALA A 8 1.075 0.007 1.462 0.00 0.00 -0.303 N ATOM 9 H ALA A 8 0.654 -0.611 0.785 0.00 0.00 +0.149 HD ATOM 10 O TRP A 7 3.018 1.030 2.012 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA TRP A 7 2.722 0.407 -0.350 0.00 0.00 +0.163 C BRANCH 11 13 ATOM 12 C TYR A 6 0.672 -0.624 -1.433 0.00 0.00 +0.234 C ATOM 13 N TRP A 7 1.990 -0.699 -1.020 0.00 0.00 -0.302 N ATOM 14 H TRP A 7 2.609 -1.400 -1.417 0.00 0.00 +0.150 HD ATOM 15 O TYR A 6 0.029 0.425 -1.355 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 CA TYR A 6 0.005 -2.002 -1.695 0.00 0.00 +0.163 C BRANCH 16 18 ATOM 17 C HIS A 5 -2.275 -2.834 -1.171 0.00 0.00 +0.234 C ATOM 18 N TYR A 6 -1.454 -1.833 -1.625 0.00 0.00 -0.302 N ATOM 19 H TYR A 6 -1.843 -0.990 -2.051 0.00 0.00 +0.150 HD ATOM 20 O HIS A 5 -1.841 -3.958 -0.908 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 CA HIS A 5 -3.733 -2.422 -0.844 0.00 0.00 +0.165 C BRANCH 21 23 ATOM 22 C GLU A 4 -5.071 -0.442 -1.737 0.00 0.00 +0.234 C ATOM 23 N HIS A 5 -4.253 -1.519 -1.873 0.00 0.00 -0.302 N ATOM 24 H HIS A 5 -4.100 -1.782 -2.841 0.00 0.00 +0.150 HD ATOM 25 O GLU A 4 -5.572 0.038 -2.764 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 CA GLU A 4 -5.364 0.185 -0.360 0.00 0.00 +0.159 C BRANCH 26 28 ATOM 27 C PHE A 3 -5.913 2.517 0.330 0.00 0.00 +0.234 C ATOM 28 N GLU A 4 -5.920 1.515 -0.606 0.00 0.00 -0.302 N ATOM 29 H GLU A 4 -6.236 1.724 -1.551 0.00 0.00 +0.150 HD ATOM 30 O PHE A 3 -5.362 2.397 1.423 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 CA PHE A 3 -6.636 3.815 -0.099 0.00 0.00 +0.163 C BRANCH 31 33 ATOM 32 C THR A 2 -7.363 4.271 -2.527 0.00 0.00 +0.236 C ATOM 33 N PHE A 3 -7.418 3.631 -1.332 0.00 0.00 -0.302 N ATOM 34 H PHE A 3 -8.165 2.943 -1.282 0.00 0.00 +0.150 HD ATOM 35 O THR A 2 -8.239 4.004 -3.357 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 CA THR A 2 -6.324 5.376 -2.797 0.00 0.00 +0.187 C BRANCH 36 38 ATOM 37 C LEU A 1 -5.179 4.828 -4.937 0.00 0.00 +0.234 C ATOM 38 N THR A 2 -6.160 5.493 -4.253 0.00 0.00 -0.300 N ATOM 39 H THR A 2 -6.911 5.952 -4.758 0.00 0.00 +0.150 HD ATOM 40 O LEU A 1 -4.332 4.145 -4.362 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 CA LEU A 1 -5.217 4.965 -6.469 0.00 0.00 +0.159 C BRANCH 41 44 ATOM 42 C UNK A 0 -1.659 5.108 -7.731 0.00 0.00 +0.109 C ATOM 43 C UNK A 0 -3.061 5.596 -7.503 0.00 0.00 +0.211 C ATOM 44 N LEU A 1 -3.892 4.633 -6.980 0.00 0.00 -0.304 N ATOM 45 H LEU A 1 -3.443 3.849 -6.520 0.00 0.00 +0.149 HD ATOM 46 O UNK A 0 -3.415 6.739 -7.766 0.00 0.00 -0.276 OA ENDBRANCH 41 44 BRANCH 41 47 ATOM 47 CB LEU A 1 -6.350 4.162 -7.132 0.00 0.00 +0.034 C BRANCH 47 48 ATOM 48 CG LEU A 1 -6.277 2.616 -7.216 0.00 0.00 -0.015 C ATOM 49 CD2 LEU A 1 -5.238 2.104 -8.215 0.00 0.00 +0.007 C ATOM 50 CD1 LEU A 1 -6.102 1.920 -5.872 0.00 0.00 +0.007 C ENDBRANCH 47 48 ENDBRANCH 41 47 ENDBRANCH 37 41 ENDBRANCH 36 38 BRANCH 36 51 ATOM 51 CB THR A 2 -6.848 6.702 -2.204 0.00 0.00 +0.141 C ATOM 52 CG2 THR A 2 -5.782 7.787 -2.238 0.00 0.00 +0.040 C BRANCH 51 53 ATOM 53 OG1 THR A 2 -7.980 7.186 -2.951 0.00 0.00 -0.390 OA ATOM 54 HG1 THR A 2 -8.609 6.444 -3.053 0.00 0.00 +0.210 HD ENDBRANCH 51 53 ENDBRANCH 36 51 ENDBRANCH 32 36 ENDBRANCH 31 33 BRANCH 31 55 ATOM 55 CB PHE A 3 -7.527 4.331 1.055 0.00 0.00 +0.067 C BRANCH 55 56 ATOM 56 CG PHE A 3 -8.712 3.437 1.367 0.00 0.00 -0.045 A ATOM 57 CD2 PHE A 3 -8.583 2.369 2.267 0.00 0.00 +0.004 A ATOM 58 CE2 PHE A 3 -9.653 1.507 2.506 0.00 0.00 +0.000 A ATOM 59 CZ PHE A 3 -10.869 1.710 1.858 0.00 0.00 +0.000 A ATOM 60 CE1 PHE A 3 -11.017 2.777 0.974 0.00 0.00 +0.000 A ATOM 61 CD1 PHE A 3 -9.944 3.639 0.730 0.00 0.00 +0.004 A ENDBRANCH 55 56 ENDBRANCH 31 55 ENDBRANCH 27 31 ENDBRANCH 26 28 BRANCH 26 62 ATOM 62 CB GLU A 4 -6.324 -0.639 0.503 0.00 0.00 +0.043 C BRANCH 62 63 ATOM 63 CG GLU A 4 -7.665 -0.935 -0.182 0.00 0.00 +0.123 C BRANCH 63 64 ATOM 64 CD GLU A 4 -8.574 -1.723 0.721 0.00 0.00 +0.305 C ATOM 65 OE1 GLU A 4 -8.325 -2.150 1.836 0.00 0.00 -0.251 OA BRANCH 64 66 ATOM 66 OE2 GLU A 4 -9.774 -1.949 0.154 0.00 0.00 -0.481 OA ATOM 67 HE2 GLU A 4 -10.275 -2.440 0.839 0.00 0.00 +0.295 HD ENDBRANCH 64 66 ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 26 62 ENDBRANCH 22 26 ENDBRANCH 21 23 BRANCH 21 68 ATOM 68 CB HIS A 5 -4.650 -3.664 -0.720 0.00 0.00 +0.086 C BRANCH 68 69 ATOM 69 CG HIS A 5 -4.451 -4.442 0.537 0.00 0.00 +0.038 A ATOM 70 ND1 HIS A 5 -3.406 -5.325 0.695 0.00 0.00 -0.348 N ATOM 71 HD1 HIS A 5 -2.643 -5.450 0.037 0.00 0.00 +0.166 HD ATOM 72 CE1 HIS A 5 -3.486 -5.844 1.954 0.00 0.00 +0.196 A ATOM 73 NE2 HIS A 5 -4.538 -5.391 2.594 0.00 0.00 -0.244 NA ATOM 74 CD2 HIS A 5 -5.147 -4.519 1.727 0.00 0.00 +0.133 A ENDBRANCH 68 69 ENDBRANCH 21 68 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 75 ATOM 75 CB TYR A 6 0.489 -2.707 -2.966 0.00 0.00 +0.067 C BRANCH 75 76 ATOM 76 CG TYR A 6 0.521 -4.229 -3.008 0.00 0.00 -0.045 A ATOM 77 CD2 TYR A 6 0.706 -5.032 -1.874 0.00 0.00 +0.007 A ATOM 78 CE2 TYR A 6 0.869 -6.413 -1.986 0.00 0.00 +0.045 A ATOM 79 CZ TYR A 6 0.866 -7.011 -3.237 0.00 0.00 +0.117 A ATOM 80 CE1 TYR A 6 0.684 -6.245 -4.380 0.00 0.00 +0.045 A ATOM 81 CD1 TYR A 6 0.510 -4.862 -4.263 0.00 0.00 +0.007 A BRANCH 79 82 ATOM 82 OH TYR A 6 1.086 -8.354 -3.298 0.00 0.00 -0.507 OA ATOM 83 HH TYR A 6 1.127 -8.613 -4.233 0.00 0.00 +0.292 HD ENDBRANCH 79 82 ENDBRANCH 75 76 ENDBRANCH 16 75 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 84 ATOM 84 CB TRP A 7 2.568 1.765 -1.046 0.00 0.00 +0.069 C BRANCH 84 85 ATOM 85 CG TRP A 7 3.720 2.724 -0.922 0.00 0.00 -0.020 A ATOM 86 CD2 TRP A 7 3.752 4.056 -1.458 0.00 0.00 +0.003 A ATOM 87 CE2 TRP A 7 5.007 4.593 -1.176 0.00 0.00 +0.047 A ATOM 88 CZ2 TRP A 7 5.388 5.879 -1.578 0.00 0.00 +0.026 A ATOM 89 CH2 TRP A 7 4.457 6.640 -2.293 0.00 0.00 +0.002 A ATOM 90 CZ3 TRP A 7 3.194 6.134 -2.589 0.00 0.00 +0.001 A ATOM 91 NE1 TRP A 7 5.703 3.646 -0.464 0.00 0.00 -0.360 N ATOM 92 HE1 TRP A 7 6.650 3.758 -0.129 0.00 0.00 +0.165 HD ATOM 93 CE3 TRP A 7 2.832 4.843 -2.182 0.00 0.00 +0.010 A ATOM 94 CD1 TRP A 7 4.947 2.518 -0.321 0.00 0.00 +0.087 A ENDBRANCH 84 85 ENDBRANCH 11 84 ENDBRANCH 7 11 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 2 95 ATOM 95 CA GLN A 9 1.197 -2.038 5.961 0.00 0.00 +0.159 C BRANCH 95 96 ATOM 96 C GLN A 9 2.698 -2.286 6.235 0.00 0.00 +0.234 C ATOM 97 N LEU A 10 3.512 -1.188 6.011 0.00 0.00 -0.302 N ATOM 98 H LEU A 10 3.220 -0.592 5.236 0.00 0.00 +0.150 HD ATOM 99 O GLN A 9 3.103 -3.313 6.775 0.00 0.00 -0.274 OA BRANCH 97 100 ATOM 100 CA LEU A 10 4.914 -1.192 6.416 0.00 0.00 +0.159 C BRANCH 100 101 ATOM 101 C LEU A 10 5.523 0.206 6.660 0.00 0.00 +0.234 C ATOM 102 N THR A 11 4.656 1.274 6.562 0.00 0.00 -0.300 N ATOM 103 H THR A 11 3.713 1.104 6.236 0.00 0.00 +0.150 HD ATOM 104 O LEU A 10 6.705 0.356 6.976 0.00 0.00 -0.274 OA BRANCH 102 105 ATOM 105 CA THR A 11 5.171 2.648 6.506 0.00 0.00 +0.187 C BRANCH 105 106 ATOM 106 C THR A 11 4.130 3.674 6.997 0.00 0.00 +0.237 C ATOM 107 N UNK A 12 3.326 3.233 8.045 0.00 0.00 -0.300 N ATOM 108 H UNK A 12 3.717 2.438 8.546 0.00 0.00 +0.150 HD ATOM 109 O THR A 11 4.109 4.837 6.604 0.00 0.00 -0.274 OA BRANCH 107 110 ATOM 110 C UNK A 12 2.676 4.225 8.926 0.00 0.00 +0.184 C BRANCH 110 111 ATOM 111 C UNK A 12 1.656 5.118 8.193 0.00 0.00 +0.236 C ATOM 112 N UNK A 12 0.862 4.435 7.294 0.00 0.00 -0.312 N ATOM 113 H UNK A 12 1.130 3.490 7.052 0.00 0.00 +0.149 HD ATOM 114 O UNK A 12 1.498 6.310 8.464 0.00 0.00 -0.274 OA BRANCH 112 115 ATOM 115 C UNK A 12 -0.140 5.093 6.476 0.00 0.00 +0.132 C BRANCH 115 116 ATOM 116 C UNK A 12 0.179 4.977 4.985 0.00 0.00 +0.178 C BRANCH 116 117 ATOM 117 O UNK A 12 -0.057 3.626 4.552 0.00 0.00 -0.376 OA BRANCH 117 118 ATOM 118 C UNK A 12 -0.920 3.553 3.414 0.00 0.00 +0.188 C BRANCH 118 119 ATOM 119 C UNK A 12 -0.227 3.982 2.120 0.00 0.00 +0.188 C BRANCH 119 120 ATOM 120 O UNK A 12 -1.105 3.798 1.005 0.00 0.00 -0.368 OA BRANCH 120 121 ATOM 121 C UNK A 12 -0.578 4.440 -0.147 0.00 0.00 +0.255 C BRANCH 121 122 ATOM 122 C UNK A 12 -1.314 4.165 -1.465 0.00 0.00 +0.239 C ATOM 123 N UNK A 12 -0.858 3.054 -2.139 0.00 0.00 -0.302 N ATOM 124 H UNK A 12 -0.383 2.314 -1.615 0.00 0.00 +0.150 HD ATOM 125 O UNK A 12 -2.156 4.936 -1.914 0.00 0.00 -0.273 OA BRANCH 123 126 ATOM 126 C UNK A 12 -1.269 2.706 -3.497 0.00 0.00 +0.159 C BRANCH 126 127 ATOM 127 C UNK A 12 -2.287 1.550 -3.400 0.00 0.00 +0.231 C ATOM 128 O UNK A 12 -2.051 0.350 -3.529 0.00 0.00 -0.274 OA ATOM 129 N UNK A 12 -3.553 1.959 -3.077 0.00 0.00 -0.328 N ATOM 130 H UNK A 12 -3.813 2.922 -3.309 0.00 0.00 +0.145 HD ATOM 131 H UNK A 12 -4.290 1.280 -3.238 0.00 0.00 +0.145 HD ENDBRANCH 126 127 BRANCH 126 132 ATOM 132 C UNK A 12 -0.024 2.430 -4.345 0.00 0.00 +0.032 C BRANCH 132 133 ATOM 133 C UNK A 12 -0.299 1.890 -5.752 0.00 0.00 +0.004 C BRANCH 133 134 ATOM 134 C UNK A 12 0.860 2.088 -6.755 0.00 0.00 +0.019 C BRANCH 134 135 ATOM 135 C UNK A 12 2.295 1.862 -6.260 0.00 0.00 +0.104 C BRANCH 135 136 ATOM 136 N UNK A 12 2.780 0.498 -6.300 0.00 0.00 -0.311 N ATOM 137 H UNK A 12 3.730 0.378 -6.642 0.00 0.00 +0.149 HD ATOM 138 C UNK A 12 2.371 -0.421 -5.370 0.00 0.00 +0.244 C ATOM 139 O UNK A 12 1.357 -0.353 -4.692 0.00 0.00 -0.270 OA BRANCH 138 140 ATOM 140 C UNK A 12 3.308 -1.512 -5.083 0.00 0.00 +0.038 A ATOM 141 C UNK A 12 4.167 -1.337 -3.999 0.00 0.00 +0.028 A ATOM 142 C UNK A 12 4.886 -2.425 -3.485 0.00 0.00 +0.072 A ATOM 143 C UNK A 12 4.735 -3.701 -4.082 0.00 0.00 -0.002 A ATOM 144 C UNK A 12 3.892 -3.839 -5.209 0.00 0.00 +0.010 A ATOM 145 C UNK A 12 3.183 -2.746 -5.712 0.00 0.00 +0.014 A BRANCH 143 146 ATOM 146 C UNK A 12 5.377 -4.928 -3.512 0.00 0.00 +0.004 A ATOM 147 C UNK A 12 6.384 -5.734 -4.252 0.00 0.00 +0.026 A ATOM 148 C UNK A 12 6.892 -6.902 -3.683 0.00 0.00 +0.138 A ATOM 149 C UNK A 12 7.779 -7.731 -4.386 0.00 0.00 +0.070 A ATOM 150 C UNK A 12 8.204 -7.423 -5.686 0.00 0.00 +0.033 A ATOM 151 C UNK A 12 7.746 -6.204 -6.215 0.00 0.00 +0.024 A ATOM 152 O UNK A 12 6.562 -7.305 -2.412 0.00 0.00 -0.455 OA ATOM 153 C UNK A 12 5.777 -6.465 -1.636 0.00 0.00 +0.138 A ATOM 154 C UNK A 12 5.709 -6.676 -0.314 0.00 0.00 +0.072 A ATOM 155 C UNK A 12 4.886 -5.793 0.585 0.00 0.00 +0.041 A ATOM 156 N UNK A 12 4.959 -5.865 1.889 0.00 0.00 -0.377 N ATOM 157 C UNK A 12 4.159 -5.021 2.833 0.00 0.00 +0.142 C ATOM 158 C UNK A 12 5.909 -6.793 2.572 0.00 0.00 +0.142 C ATOM 159 C UNK A 12 3.934 -4.890 -0.123 0.00 0.00 +0.026 A ATOM 160 C UNK A 12 4.031 -4.711 -1.444 0.00 0.00 +0.014 A ATOM 161 C UNK A 12 6.863 -5.373 -5.513 0.00 0.00 +0.014 A ATOM 162 C UNK A 12 5.069 -5.346 -2.253 0.00 0.00 +0.026 A BRANCH 150 163 ATOM 163 N UNK A 12 9.058 -8.249 -6.442 0.00 0.00 -0.336 N ATOM 164 C UNK A 12 8.573 -8.507 -7.805 0.00 0.00 +0.129 C ATOM 165 C UNK A 12 9.667 -9.402 -5.782 0.00 0.00 +0.129 C ENDBRANCH 150 163 ENDBRANCH 143 146 BRANCH 142 166 ATOM 166 C UNK A 12 5.673 -2.215 -2.217 0.00 0.00 +0.387 C ATOM 167 O UNK A 12 6.895 -2.545 -2.212 0.00 0.00 -0.241 OA ATOM 168 O UNK A 12 5.001 -1.739 -1.239 0.00 0.00 -0.241 OA ENDBRANCH 142 166 ENDBRANCH 138 140 ENDBRANCH 135 136 ENDBRANCH 134 135 ENDBRANCH 133 134 ENDBRANCH 132 133 ENDBRANCH 126 132 ENDBRANCH 123 126 ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 119 120 ENDBRANCH 118 119 ENDBRANCH 117 118 ENDBRANCH 116 117 ENDBRANCH 115 116 ENDBRANCH 112 115 ENDBRANCH 110 111 BRANCH 110 169 ATOM 169 C UNK A 12 3.695 5.055 9.720 0.00 0.00 +0.187 C BRANCH 169 170 ATOM 170 O UNK A 12 4.534 4.172 10.477 0.00 0.00 -0.393 OA ATOM 171 H UNK A 12 5.230 4.732 10.873 0.00 0.00 +0.209 HD ENDBRANCH 169 170 ENDBRANCH 110 169 ENDBRANCH 107 110 ENDBRANCH 105 106 BRANCH 105 172 ATOM 172 CB THR A 11 5.731 3.021 5.111 0.00 0.00 +0.141 C ATOM 173 CG2 THR A 11 4.676 3.034 4.012 0.00 0.00 +0.040 C BRANCH 172 174 ATOM 174 OG1 THR A 11 6.388 4.292 5.136 0.00 0.00 -0.390 OA ATOM 175 HG1 THR A 11 5.715 4.960 5.384 0.00 0.00 +0.210 HD ENDBRANCH 172 174 ENDBRANCH 105 172 ENDBRANCH 102 105 ENDBRANCH 100 101 BRANCH 100 176 ATOM 176 CB LEU A 10 5.823 -2.054 5.514 0.00 0.00 +0.034 C BRANCH 176 177 ATOM 177 CG LEU A 10 6.288 -1.432 4.179 0.00 0.00 -0.015 C ATOM 178 CD2 LEU A 10 5.151 -1.172 3.196 0.00 0.00 +0.007 C ATOM 179 CD1 LEU A 10 7.327 -2.351 3.524 0.00 0.00 +0.007 C ENDBRANCH 176 177 ENDBRANCH 100 176 ENDBRANCH 97 100 ENDBRANCH 95 96 BRANCH 95 180 ATOM 180 CB GLN A 9 0.440 -3.332 5.614 0.00 0.00 +0.041 C BRANCH 180 181 ATOM 181 CG GLN A 9 -0.071 -4.074 6.852 0.00 0.00 +0.098 C BRANCH 181 182 ATOM 182 CD GLN A 9 -1.200 -3.325 7.538 0.00 0.00 +0.211 C ATOM 183 OE1 GLN A 9 -1.637 -2.242 7.168 0.00 0.00 -0.276 OA ATOM 184 NE2 GLN A 9 -1.705 -3.951 8.636 0.00 0.00 -0.329 N ATOM 185 HE21 GLN A 9 -2.550 -3.563 9.032 0.00 0.00 +0.145 HD ATOM 186 HE22 GLN A 9 -1.516 -4.936 8.810 0.00 0.00 +0.145 HD ENDBRANCH 181 182 ENDBRANCH 180 181 ENDBRANCH 95 180 ENDBRANCH 2 95 TORSDOF 69